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| 2 | ·1a9e41785dde66f9ecf0e8188d096930·36130444·debug·optional·cp2k-dbgsym_8.1-9_arm64.deb | ||
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| 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 131 | ············<td·align="right"> | 131 | ············<td·align="right"> |
| 132 | ···············(Last·update: | 132 | ···············(Last·update: |
| 133 | ··············· | 133 | ···············7.1.2024) |
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| 15 | ··········o·DEFAULT_KEYWORD | 15 | ··········o·DEFAULT_KEYWORD |
| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························CP2K·Basis·Set·Standard·Format | 18 | ····························CP2K·Basis·Set·Standard·Format |
| 19 | ····························This·keyword·can·be·repeated·and·it·expects | 19 | ····························This·keyword·can·be·repeated·and·it·expects |
| 20 | ····························precisely·one·string. | 20 | ····························precisely·one·string. |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 782 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 782 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 783 | ············<td·align="right"> | 783 | ············<td·align="right"> |
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| 172 | ············<td·align="right"> | 172 | ············<td·align="right"> |
| 173 | ···············(Last·update: | 173 | ···············(Last·update: |
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| 272 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 272 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 273 | ············<td·align="right"> | 273 | ············<td·align="right"> |
| 274 | ···············(Last·update: | 274 | ···············(Last·update: |
| 275 | ··············· | 275 | ···············7.1.2024) |
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| 277 | ············</td> | 277 | ············</td> |
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| 47 | ··········o·OMEGA | 47 | ··········o·OMEGA |
| 48 | ··················OMEGA {Real} | 48 | ··················OMEGA {Real} |
| 49 | ··················Long-range·parameter | 49 | ··················Long-range·parameter |
| 50 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 50 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 51 | ··················real. | 51 | ··················real. |
| 52 | ··················Default·value:·2.00000000E-001 | 52 | ··················Default·value:·2.00000000E-001 |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 257 | ············<td·align="right"> | 257 | ············<td·align="right"> |
| 258 | ···············(Last·update: | 258 | ···············(Last·update: |
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| 260 | ··············· | 260 | ··············· |
| 261 | ············</td> | 261 | ············</td> |
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| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 421 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 428 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 428 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 215 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 215 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 383 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 383 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 384 | ············<td·align="right"> | 384 | ············<td·align="right"> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 555 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 555 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 556 | ············<td·align="right"> | 556 | ············<td·align="right"> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 423 | ············<td·align="left"> | 423 | ············<td·align="left"> |
| 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 425 | ············<td·align="right"> | 425 | ············<td·align="right"> |
| 426 | ···············(Last·update: | 426 | ···············(Last·update: |
| 427 | ··············· | 427 | ···············7.1.2024) |
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| 433 | </html> | 433 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 745 | ··············· | 745 | ···············7.1.2024) |
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| 747 | ············</td> | 747 | ············</td> |
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| 419 | ············<td·align="left"> | 419 | ············<td·align="left"> |
| 420 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 420 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 421 | ············<td·align="right"> | 421 | ············<td·align="right"> |
| 422 | ···············(Last·update: | 422 | ···············(Last·update: |
| 423 | ··············· | 423 | ···············7.1.2024) |
| 424 | ··············· | 424 | ··············· |
| 425 | ············</td> | 425 | ············</td> |
| 426 | ·········</tr> | 426 | ·········</tr> |
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| 748 | ············<td·align="left"> | 748 | ············<td·align="left"> |
| 749 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 749 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 750 | ············<td·align="right"> | 750 | ············<td·align="right"> |
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| 752 | ··············· | 752 | ···············7.1.2024) |
| 753 | ··············· | 753 | ··············· |
| 754 | ············</td> | 754 | ············</td> |
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| 758 | </html> | 758 | </html> |
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| 462 | ·········<tr> | 462 | ·········<tr> |
| 463 | ············<td·align="left"> | 463 | ············<td·align="left"> |
| 464 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 464 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 465 | ············<td·align="right"> | 465 | ············<td·align="right"> |
| 466 | ···············(Last·update: | 466 | ···············(Last·update: |
| 467 | ··············· | 467 | ···············7.1.2024) |
| 468 | ··············· | 468 | ··············· |
| 469 | ············</td> | 469 | ············</td> |
| 470 | ·········</tr> | 470 | ·········</tr> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
| 744 | ··············· | 744 | ···············7.1.2024) |
| 745 | ··············· | 745 | ··············· |
| 746 | ············</td> | 746 | ············</td> |
| 747 | ·········</tr> | 747 | ·········</tr> |
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| 750 | </html> | 750 | </html> |
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| 387 | ·········<tr> | 387 | ·········<tr> |
| 388 | ············<td·align="left"> | 388 | ············<td·align="left"> |
| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
| 391 | ···············(Last·update: | 391 | ···············(Last·update: |
| 392 | ··············· | 392 | ···············7.1.2024) |
| 393 | ··············· | 393 | ··············· |
| 394 | ············</td> | 394 | ············</td> |
| 395 | ·········</tr> | 395 | ·········</tr> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
| 744 | ··············· | 744 | ···············7.1.2024) |
| 745 | ··············· | 745 | ··············· |
| 746 | ············</td> | 746 | ············</td> |
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| 553 | ·········<tr> | 553 | ·········<tr> |
| 554 | ············<td·align="left"> | 554 | ············<td·align="left"> |
| 555 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 555 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 556 | ············<td·align="right"> | 556 | ············<td·align="right"> |
| 557 | ···············(Last·update: | 557 | ···············(Last·update: |
| 558 | ··············· | 558 | ···············7.1.2024) |
| 559 | ··············· | 559 | ··············· |
| 560 | ············</td> | 560 | ············</td> |
| 561 | ·········</tr> | 561 | ·········</tr> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 456 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 456 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 110 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 110 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 119 | </html> | 119 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1000 | ············<td·align="left"> | 1000 | ············<td·align="left"> |
| 1001 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1001 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 923 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 923 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 924 | ············<td·align="right"> | 924 | ············<td·align="right"> |
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| 247 | ············<td·align="right"> | 247 | ············<td·align="right"> |
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| 43 | ··········o·MIN | 43 | ··········o·MIN |
| 44 | ················MIN {Real} | 44 | ················MIN {Real} |
| 45 | ················Initial·guess·of·lower·bound·for·cutoff. | 45 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ················real. | 47 | ················real. |
| 48 | ················Default·value:·1.00000000E+001 | 48 | ················Default·value:·1.00000000E+001 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 43 | ·······················o···MP2_GPW | 43 | ·······················o···MP2_GPW |
| 44 | ·······························Use·the·GPW·approach·to·MP2. | 44 | ·······························Use·the·GPW·approach·to·MP2. |
| 45 | ·······················o···NONE | 45 | ·······················o···NONE |
| 46 | ·······························Skip·MP2·calculation. | 46 | ·······························Skip·MP2·calculation. |
| 47 | ···················This·keyword·cites·the·following·references:·[DelBen2012] | 47 | ···················This·keyword·cites·the·following·references:·[DelBen2012] |
| 48 | ···················[DelBen2013] | 48 | ···················[DelBen2013] |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
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| 423 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 423 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 424 | ············<td·align="right"> | 424 | ············<td·align="right"> |
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| 426 | ··············· | 426 | ···············7.1.2024) |
| 427 | ··············· | 427 | ··············· |
| 428 | ············</td> | 428 | ············</td> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 430 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 430 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 431 | ············<td·align="right"> | 431 | ············<td·align="right"> |
| 432 | ···············(Last·update: | 432 | ···············(Last·update: |
| 433 | ··············· | 433 | ···············7.1.2024) |
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| 217 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
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| 222 | ············</td> | 222 | ············</td> |
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| 299 | ············<td·align="left"> | 299 | ············<td·align="left"> |
| 300 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 300 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 301 | ············<td·align="right"> | 301 | ············<td·align="right"> |
| 302 | ···············(Last·update: | 302 | ···············(Last·update: |
| 303 | ··············· | 303 | ···············7.1.2024) |
| 304 | ··············· | 304 | ··············· |
| 305 | ············</td> | 305 | ············</td> |
| 306 | ·········</tr> | 306 | ·········</tr> |
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| 147 | ······<hr> | 147 | ······<hr> |
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| 149 | ·········<tr> | 149 | ·········<tr> |
| 150 | ············<td·align="left"> | 150 | ············<td·align="left"> |
| 151 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 151 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 152 | ············<td·align="right"> | 152 | ············<td·align="right"> |
| 153 | ···············(Last·update: | 153 | ···············(Last·update: |
| 154 | ··············· | 154 | ···············7.1.2024) |
| 155 | ··············· | 155 | ··············· |
| 156 | ············</td> | 156 | ············</td> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
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| 751 | ···</body> | 751 | ···</body> |
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| 381 | ······<hr> | 381 | ······<hr> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
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| 750 | ······</table> | 750 | ······</table> |
| 751 | ···</body> | 751 | ···</body> |
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| 553 | ······<hr> | 553 | ······<hr> |
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| 555 | ·········<tr> | 555 | ·········<tr> |
| 556 | ············<td·align="left"> | 556 | ············<td·align="left"> |
| 557 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 557 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 558 | ············<td·align="right"> | 558 | ············<td·align="right"> |
| 559 | ···············(Last·update: | 559 | ···············(Last·update: |
| 560 | ··············· | 560 | ···············7.1.2024) |
| 561 | ··············· | 561 | ··············· |
| 562 | ············</td> | 562 | ············</td> |
| 563 | ·········</tr> | 563 | ·········</tr> |
| 564 | ······</table> | 564 | ······</table> |
| 565 | ···</body> | 565 | ···</body> |
| 566 | </html> | 566 | </html> |
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| 739 | ······<hr> | 739 | ······<hr> |
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| 741 | ·········<tr> | 741 | ·········<tr> |
| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
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| 748 | ············</td> | 748 | ············</td> |
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| 750 | ······</table> | 750 | ······</table> |
| 751 | ···</body> | 751 | ···</body> |
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| 424 | ·········<tr> | 424 | ·········<tr> |
| 425 | ············<td·align="left"> | 425 | ············<td·align="left"> |
| 426 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 426 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 427 | ············<td·align="right"> | 427 | ············<td·align="right"> |
| 428 | ···············(Last·update: | 428 | ···············(Last·update: |
| 429 | ··············· | 429 | ···············7.1.2024) |
| 430 | ··············· | 430 | ··············· |
| 431 | ············</td> | 431 | ············</td> |
| 432 | ·········</tr> | 432 | ·········</tr> |
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| 434 | ···</body> | 434 | ···</body> |
| 435 | </html> | 435 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
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| 422 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
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| 431 | </html> | 431 | </html> |
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| 751 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 751 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 466 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 466 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 467 | ············<td·align="right"> | 467 | ············<td·align="right"> |
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| 469 | ··············· | 469 | ···············7.1.2024) |
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| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
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| 391 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 391 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 392 | ············<td·align="right"> | 392 | ············<td·align="right"> |
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| 394 | ··············· | 394 | ···············7.1.2024) |
| 395 | ··············· | 395 | ··············· |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
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| 748 | ············</td> | 748 | ············</td> |
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| 556 | ············<td·align="left"> | 556 | ············<td·align="left"> |
| 557 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 557 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 558 | ············<td·align="right"> | 558 | ············<td·align="right"> |
| 559 | ···············(Last·update: | 559 | ···············(Last·update: |
| 560 | ··············· | 560 | ···············7.1.2024) |
| 561 | ··············· | 561 | ··············· |
| 562 | ············</td> | 562 | ············</td> |
| 563 | ·········</tr> | 563 | ·········</tr> |
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| 565 | ···</body> | 565 | ···</body> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
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| 751 | ···</body> | 751 | ···</body> |
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| 679 | ············<td·align="left"> | 679 | ············<td·align="left"> |
| 680 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 680 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 681 | ············<td·align="right"> | 681 | ············<td·align="right"> |
| 682 | ···············(Last·update: | 682 | ···············(Last·update: |
| 683 | ··············· | 683 | ···············7.1.2024) |
| 684 | ··············· | 684 | ··············· |
| 685 | ············</td> | 685 | ············</td> |
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| 688 | ···</body> | 688 | ···</body> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
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| 750 | ······</table> | 750 | ······</table> |
| 751 | ···</body> | 751 | ···</body> |
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| 530 | ······<hr> | 530 | ······<hr> |
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| 532 | ·········<tr> | 532 | ·········<tr> |
| 533 | ············<td·align="left"> | 533 | ············<td·align="left"> |
| 534 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 534 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 535 | ············<td·align="right"> | 535 | ············<td·align="right"> |
| 536 | ···············(Last·update: | 536 | ···············(Last·update: |
| 537 | ··············· | 537 | ···············7.1.2024) |
| 538 | ··············· | 538 | ··············· |
| 539 | ············</td> | 539 | ············</td> |
| 540 | ·········</tr> | 540 | ·········</tr> |
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| 542 | ···</body> | 542 | ···</body> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
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| 750 | ······</table> | 750 | ······</table> |
| 751 | ···</body> | 751 | ···</body> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
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| 393 | ···</body> | 393 | ···</body> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 421 | ············<td·align="left"> | 421 | ············<td·align="left"> |
| 422 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
| 425 | ··············· | 425 | ···············7.1.2024) |
| 426 | ··············· | 426 | ··············· |
| 427 | ············</td> | 427 | ············</td> |
| 428 | ·········</tr> | 428 | ·········</tr> |
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| 430 | ···</body> | 430 | ···</body> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
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| 457 | ············<td·align="left"> | 457 | ············<td·align="left"> |
| 458 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 458 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 459 | ············<td·align="right"> | 459 | ············<td·align="right"> |
| 460 | ···············(Last·update: | 460 | ···············(Last·update: |
| 461 | ··············· | 461 | ···············7.1.2024) |
| 462 | ··············· | 462 | ··············· |
| 463 | ············</td> | 463 | ············</td> |
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| 467 | </html> | 467 | </html> |
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| 112 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 112 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 113 | ············<td·align="right"> | 113 | ············<td·align="right"> |
| 114 | ···············(Last·update: | 114 | ···············(Last·update: |
| 115 | ··············· | 115 | ···············7.1.2024) |
| 116 | ··············· | 116 | ··············· |
| 117 | ············</td> | 117 | ············</td> |
| 118 | ·········</tr> | 118 | ·········</tr> |
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| 120 | ···</body> | 120 | ···</body> |
| 121 | </html> | 121 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1003 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1003 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1004 | ············<td·align="right"> | 1004 | ············<td·align="right"> |
| 1005 | ···············(Last·update: | 1005 | ···············(Last·update: |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
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| 388 | ············<td·align="left"> | 388 | ············<td·align="left"> |
| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
| 391 | ···············(Last·update: | 391 | ···············(Last·update: |
| 392 | ··············· | 392 | ···············7.1.2024) |
| 393 | ··············· | 393 | ··············· |
| 394 | ············</td> | 394 | ············</td> |
| 395 | ·········</tr> | 395 | ·········</tr> |
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| 925 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 925 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 926 | ············<td·align="right"> | 926 | ············<td·align="right"> |
| 927 | ···············(Last·update: | 927 | ···············(Last·update: |
| 928 | ··············· | 928 | ···············7.1.2024) |
| 929 | ··············· | 929 | ··············· |
| 930 | ············</td> | 930 | ············</td> |
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| 933 | ···</body> | 933 | ···</body> |
| 934 | </html> | 934 | </html> |
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| 291 | ·········<tr> | 291 | ·········<tr> |
| 292 | ············<td·align="left"> | 292 | ············<td·align="left"> |
| 293 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 293 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 294 | ············<td·align="right"> | 294 | ············<td·align="right"> |
| 295 | ···············(Last·update: | 295 | ···············(Last·update: |
| 296 | ··············· | 296 | ···············7.1.2024) |
| 297 | ··············· | 297 | ··············· |
| 298 | ············</td> | 298 | ············</td> |
| 299 | ·········</tr> | 299 | ·········</tr> |
| 300 | ······</table> | 300 | ······</table> |
| 301 | ···</body> | 301 | ···</body> |
| 302 | </html> | 302 | </html> |
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| 264 | ·········<tr> | 264 | ·········<tr> |
| 265 | ············<td·align="left"> | 265 | ············<td·align="left"> |
| 266 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 266 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 267 | ············<td·align="right"> | 267 | ············<td·align="right"> |
| 268 | ···············(Last·update: | 268 | ···············(Last·update: |
| 269 | ··············· | 269 | ···············7.1.2024) |
| 270 | ··············· | 270 | ··············· |
| 271 | ············</td> | 271 | ············</td> |
| 272 | ·········</tr> | 272 | ·········</tr> |
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| 274 | ···</body> | 274 | ···</body> |
| 275 | </html> | 275 | </html> |
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| 110 | ············<td·align="left"> | 110 | ············<td·align="left"> |
| 111 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 111 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 112 | ············<td·align="right"> | 112 | ············<td·align="right"> |
| 113 | ···············(Last·update: | 113 | ···············(Last·update: |
| 114 | ··············· | 114 | ···············7.1.2024) |
| 115 | ··············· | 115 | ··············· |
| 116 | ············</td> | 116 | ············</td> |
| 117 | ·········</tr> | 117 | ·········</tr> |
| 118 | ······</table> | 118 | ······</table> |
| 119 | ···</body> | 119 | ···</body> |
| 120 | </html> | 120 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] | 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 517 | ·········<tr> | 517 | ·········<tr> |
| 518 | ············<td·align="left"> | 518 | ············<td·align="left"> |
| 519 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 519 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 520 | ············<td·align="right"> | 520 | ············<td·align="right"> |
| 521 | ···············(Last·update: | 521 | ···············(Last·update: |
| 522 | ··············· | 522 | ···············7.1.2024) |
| 523 | ··············· | 523 | ··············· |
| 524 | ············</td> | 524 | ············</td> |
| 525 | ·········</tr> | 525 | ·········</tr> |
| 526 | ······</table> | 526 | ······</table> |
| 527 | ···</body> | 527 | ···</body> |
| 528 | </html> | 528 | </html> |
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| 239 | ············<td·align="left"> | 239 | ············<td·align="left"> |
| 240 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 240 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 241 | ············<td·align="right"> | 241 | ············<td·align="right"> |
| 242 | ···············(Last·update: | 242 | ···············(Last·update: |
| 243 | ··············· | 243 | ···············7.1.2024) |
| 244 | ··············· | 244 | ··············· |
| 245 | ············</td> | 245 | ············</td> |
| 246 | ·········</tr> | 246 | ·········</tr> |
| 247 | ······</table> | 247 | ······</table> |
| 248 | ···</body> | 248 | ···</body> |
| 249 | </html> | 249 | </html> |
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| 276 | ·········<tr> | 276 | ·········<tr> |
| 277 | ············<td·align="left"> | 277 | ············<td·align="left"> |
| 278 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 278 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 279 | ············<td·align="right"> | 279 | ············<td·align="right"> |
| 280 | ···············(Last·update: | 280 | ···············(Last·update: |
| 281 | ··············· | 281 | ···············7.1.2024) |
| 282 | ··············· | 282 | ··············· |
| 283 | ············</td> | 283 | ············</td> |
| 284 | ·········</tr> | 284 | ·········</tr> |
| 285 | ······</table> | 285 | ······</table> |
| 286 | ···</body> | 286 | ···</body> |
| 287 | </html> | 287 | </html> |
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| 187 | ·········<tr> | 187 | ·········<tr> |
| 188 | ············<td·align="left"> | 188 | ············<td·align="left"> |
| 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
| 191 | ···············(Last·update: | 191 | ···············(Last·update: |
| 192 | ··············· | 192 | ···············7.1.2024) |
| 193 | ··············· | 193 | ··············· |
| 194 | ············</td> | 194 | ············</td> |
| 195 | ·········</tr> | 195 | ·········</tr> |
| 196 | ······</table> | 196 | ······</table> |
| 197 | ···</body> | 197 | ···</body> |
| 198 | </html> | 198 | </html> |
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| 26 | ··········o·SCALE_X | 26 | ··········o·SCALE_X |
| 27 | ····················SCALE_X {Real} | 27 | ····················SCALE_X {Real} |
| 28 | ····················scales·the·exchange·part·of·the·functional | 28 | ····················scales·the·exchange·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 223 | ············<td·align="left"> | 223 | ············<td·align="left"> |
| 224 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 224 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 225 | ············<td·align="right"> | 225 | ············<td·align="right"> |
| 226 | ···············(Last·update: | 226 | ···············(Last·update: |
| 227 | ··············· | 227 | ···············7.1.2024) |
| 228 | ··············· | 228 | ··············· |
| 229 | ············</td> | 229 | ············</td> |
| 230 | ·········</tr> | 230 | ·········</tr> |
| 231 | ······</table> | 231 | ······</table> |
| 232 | ···</body> | 232 | ···</body> |
| 233 | </html> | 233 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 258 | ············<td·align="left"> | 258 | ············<td·align="left"> |
| 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 260 | ············<td·align="right"> | 260 | ············<td·align="right"> |
| 261 | ···············(Last·update: | 261 | ···············(Last·update: |
| 262 | ··············· | 262 | ···············7.1.2024) |
| 263 | ··············· | 263 | ··············· |
| 264 | ············</td> | 264 | ············</td> |
| 265 | ·········</tr> | 265 | ·········</tr> |
| 266 | ······</table> | 266 | ······</table> |
| 267 | ···</body> | 267 | ···</body> |
| 268 | </html> | 268 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 308 | ·········<tr> | 308 | ·········<tr> |
| 309 | ············<td·align="left"> | 309 | ············<td·align="left"> |
| 310 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 310 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 311 | ············<td·align="right"> | 311 | ············<td·align="right"> |
| 312 | ···············(Last·update: | 312 | ···············(Last·update: |
| 313 | ··············· | 313 | ···············7.1.2024) |
| 314 | ··············· | 314 | ··············· |
| 315 | ············</td> | 315 | ············</td> |
| 316 | ·········</tr> | 316 | ·········</tr> |
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| 318 | ···</body> | 318 | ···</body> |
| 319 | </html> | 319 | </html> |
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| 259 | ·········<tr> | 259 | ·········<tr> |
| 260 | ············<td·align="left"> | 260 | ············<td·align="left"> |
| 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
| 264 | ··············· | 264 | ···············7.1.2024) |
| 265 | ··············· | 265 | ··············· |
| 266 | ············</td> | 266 | ············</td> |
| 267 | ·········</tr> | 267 | ·········</tr> |
| 268 | ······</table> | 268 | ······</table> |
| 269 | ···</body> | 269 | ···</body> |
| 270 | </html> | 270 | </html> |
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| 45 | ··········o·SCALE_X | 45 | ··········o·SCALE_X |
| 46 | ····················SCALE_X {Real} | 46 | ····················SCALE_X {Real} |
| 47 | ····················scales·the·exchange·part·of·the·functional | 47 | ····················scales·the·exchange·part·of·the·functional |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·real. | 49 | ····················one·real. |
| 50 | ····················Default·value:·1.00000000E+000 | 50 | ····················Default·value:·1.00000000E+000 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 187 | ·········<tr> | 187 | ·········<tr> |
| 188 | ············<td·align="left"> | 188 | ············<td·align="left"> |
| 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
| 191 | ···············(Last·update: | 191 | ···············(Last·update: |
| 192 | ··············· | 192 | ···············7.1.2024) |
| 193 | ··············· | 193 | ··············· |
| 194 | ············</td> | 194 | ············</td> |
| 195 | ·········</tr> | 195 | ·········</tr> |
| 196 | ······</table> | 196 | ······</table> |
| 197 | ···</body> | 197 | ···</body> |
| 198 | </html> | 198 | </html> |
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| 26 | ··········o·SCALE_X | 26 | ··········o·SCALE_X |
| 27 | ····················SCALE_X {Real} | 27 | ····················SCALE_X {Real} |
| 28 | ····················scales·the·exchange·part·of·the·functional | 28 | ····················scales·the·exchange·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 142 | ·········<tr> | 142 | ·········<tr> |
| 143 | ············<td·align="left"> | 143 | ············<td·align="left"> |
| 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 145 | ············<td·align="right"> | 145 | ············<td·align="right"> |
| 146 | ···············(Last·update: | 146 | ···············(Last·update: |
| 147 | ··············· | 147 | ···············7.1.2024) |
| 148 | ··············· | 148 | ··············· |
| 149 | ············</td> | 149 | ············</td> |
| 150 | ·········</tr> | 150 | ·········</tr> |
| 151 | ······</table> | 151 | ······</table> |
| 152 | ···</body> | 152 | ···</body> |
| 153 | </html> | 153 | </html> |
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| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 40 | ··········o·SCALE_X | 40 | ··········o·SCALE_X |
| 41 | ····················SCALE_X {Real} | 41 | ····················SCALE_X {Real} |
| 42 | ····················scales·the·exchange·part·of·the·functional | 42 | ····················scales·the·exchange·part·of·the·functional |
| 43 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 43 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 44 | ····················one·real. | 44 | ····················one·real. |
| 45 | ····················Default·value:·1.00000000E+000 | 45 | ····················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 228 | ·········<tr> | 228 | ·········<tr> |
| 229 | ············<td·align="left"> | 229 | ············<td·align="left"> |
| 230 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 230 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 231 | ············<td·align="right"> | 231 | ············<td·align="right"> |
| 232 | ···············(Last·update: | 232 | ···············(Last·update: |
| 233 | ··············· | 233 | ···············7.1.2024) |
| 234 | ··············· | 234 | ··············· |
| 235 | ············</td> | 235 | ············</td> |
| 236 | ·········</tr> | 236 | ·········</tr> |
| 237 | ······</table> | 237 | ······</table> |
| 238 | ···</body> | 238 | ···</body> |
| 239 | </html> | 239 | </html> |
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| 237 | ·········<tr> | 237 | ·········<tr> |
| 238 | ············<td·align="left"> | 238 | ············<td·align="left"> |
| 239 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 239 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 240 | ············<td·align="right"> | 240 | ············<td·align="right"> |
| 241 | ···············(Last·update: | 241 | ···············(Last·update: |
| 242 | ··············· | 242 | ···············7.1.2024) |
| 243 | ··············· | 243 | ··············· |
| 244 | ············</td> | 244 | ············</td> |
| 245 | ·········</tr> | 245 | ·········</tr> |
| 246 | ······</table> | 246 | ······</table> |
| 247 | ···</body> | 247 | ···</body> |
| 248 | </html> | 248 | </html> |
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| 254 | ·········<tr> | 254 | ·········<tr> |
| 255 | ············<td·align="left"> | 255 | ············<td·align="left"> |
| 256 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 256 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 257 | ············<td·align="right"> | 257 | ············<td·align="right"> |
| 258 | ···············(Last·update: | 258 | ···············(Last·update: |
| 259 | ··············· | 259 | ···············7.1.2024) |
| 260 | ··············· | 260 | ··············· |
| 261 | ············</td> | 261 | ············</td> |
| 262 | ·········</tr> | 262 | ·········</tr> |
| 263 | ······</table> | 263 | ······</table> |
| 264 | ···</body> | 264 | ···</body> |
| 265 | </html> | 265 | </html> |
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| 43 | ··········o·SCALE | 43 | ··········o·SCALE |
| 44 | ··················SCALE {Real} | 44 | ··················SCALE {Real} |
| 45 | ··················scaling·factors·for·the·functional | 45 | ··················scaling·factors·for·the·functional |
| 46 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ··················real. | 47 | ··················real. |
| 48 | ··················Default·value:·1.00000000E+000 | 48 | ··················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 220 | ·········<tr> | 220 | ·········<tr> |
| 221 | ············<td·align="left"> | 221 | ············<td·align="left"> |
| 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 223 | ············<td·align="right"> | 223 | ············<td·align="right"> |
| 224 | ···············(Last·update: | 224 | ···············(Last·update: |
| 225 | ··············· | 225 | ···············7.1.2024) |
| 226 | ··············· | 226 | ··············· |
| 227 | ············</td> | 227 | ············</td> |
| 228 | ·········</tr> | 228 | ·········</tr> |
| 229 | ······</table> | 229 | ······</table> |
| 230 | ···</body> | 230 | ···</body> |
| 231 | </html> | 231 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 252 | ······<hr> | 252 | ······<hr> |
| 253 | ······<table·class="default"·summary="footer"> | 253 | ······<table·class="default"·summary="footer"> |
| 254 | ·········<tr> | 254 | ·········<tr> |
| 255 | ············<td·align="left"> | 255 | ············<td·align="left"> |
| 256 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 256 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 257 | ············<td·align="right"> | 257 | ············<td·align="right"> |
| 258 | ···············(Last·update: | 258 | ···············(Last·update: |
| 259 | ··············· | 259 | ···············7.1.2024) |
| 260 | ··············· | 260 | ··············· |
| 261 | ············</td> | 261 | ············</td> |
| 262 | ·········</tr> | 262 | ·········</tr> |
| 263 | ······</table> | 263 | ······</table> |
| 264 | ···</body> | 264 | ···</body> |
| 265 | </html> | 265 | </html> |
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| 43 | ··········o·SCALE | 43 | ··········o·SCALE |
| 44 | ··················SCALE {Real} | 44 | ··················SCALE {Real} |
| 45 | ··················scaling·factors·for·the·functional | 45 | ··················scaling·factors·for·the·functional |
| 46 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ··················real. | 47 | ··················real. |
| 48 | ··················Default·value:·1.00000000E+000 | 48 | ··················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 185 | ······<hr> | 185 | ······<hr> |
| 186 | ······<table·class="default"·summary="footer"> | 186 | ······<table·class="default"·summary="footer"> |
| 187 | ·········<tr> | 187 | ·········<tr> |
| 188 | ············<td·align="left"> | 188 | ············<td·align="left"> |
| 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
| 191 | ···············(Last·update: | 191 | ···············(Last·update: |
| 192 | ··············· | 192 | ···············7.1.2024) |
| 193 | ··············· | 193 | ··············· |
| 194 | ············</td> | 194 | ············</td> |
| 195 | ·········</tr> | 195 | ·········</tr> |
| 196 | ······</table> | 196 | ······</table> |
| 197 | ···</body> | 197 | ···</body> |
| 198 | </html> | 198 | </html> |
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| 26 | ··········o·SCALE_C | 26 | ··········o·SCALE_C |
| 27 | ····················SCALE_C {Real} | 27 | ····················SCALE_C {Real} |
| 28 | ····················scales·the·correlation·part·of·the·functional | 28 | ····················scales·the·correlation·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 185 | ······<hr> | 185 | ······<hr> |
| 186 | ······<table·class="default"·summary="footer"> | 186 | ······<table·class="default"·summary="footer"> |
| 187 | ·········<tr> | 187 | ·········<tr> |
| 188 | ············<td·align="left"> | 188 | ············<td·align="left"> |
| 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
| 191 | ···············(Last·update: | 191 | ···············(Last·update: |
| 192 | ··············· | 192 | ···············7.1.2024) |
| 193 | ··············· | 193 | ··············· |
| 194 | ············</td> | 194 | ············</td> |
| 195 | ·········</tr> | 195 | ·········</tr> |
| 196 | ······</table> | 196 | ······</table> |
| 197 | ···</body> | 197 | ···</body> |
| 198 | </html> | 198 | </html> |
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| 27 | ··········o·LAMBDA | 27 | ··········o·LAMBDA |
| 28 | ···················LAMBDA {Real} | 28 | ···················LAMBDA {Real} |
| 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. | 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. |
| 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 31 | ···················real. | 31 | ···················real. |
| 32 | ···················Default·value:·1.00000000E+000 | 32 | ···················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 282 | ······<hr> | 282 | ······<hr> |
| 283 | ······<table·class="default"·summary="footer"> | 283 | ······<table·class="default"·summary="footer"> |
| 284 | ·········<tr> | 284 | ·········<tr> |
| 285 | ············<td·align="left"> | 285 | ············<td·align="left"> |
| 286 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 286 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 287 | ············<td·align="right"> | 287 | ············<td·align="right"> |
| 288 | ···············(Last·update: | 288 | ···············(Last·update: |
| 289 | ··············· | 289 | ···············7.1.2024) |
| 290 | ··············· | 290 | ··············· |
| 291 | ············</td> | 291 | ············</td> |
| 292 | ·········</tr> | 292 | ·········</tr> |
| 293 | ······</table> | 293 | ······</table> |
| 294 | ···</body> | 294 | ···</body> |
| 295 | </html> | 295 | </html> |
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| 46 | ··········o·SCALE_X | 46 | ··········o·SCALE_X |
| 47 | ····················SCALE_X {Real} | 47 | ····················SCALE_X {Real} |
| 48 | ····················scales·the·exchange·part·of·the·functional | 48 | ····················scales·the·exchange·part·of·the·functional |
| 49 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ····················one·real. | 50 | ····················one·real. |
| 51 | ····················Default·value:·1.00000000E+000 | 51 | ····················Default·value:·1.00000000E+000 |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 177 | ······<hr> | 177 | ······<hr> |
| 178 | ······<table·class="default"·summary="footer"> | 178 | ······<table·class="default"·summary="footer"> |
| 179 | ·········<tr> | 179 | ·········<tr> |
| 180 | ············<td·align="left"> | 180 | ············<td·align="left"> |
| 181 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 181 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 182 | ············<td·align="right"> | 182 | ············<td·align="right"> |
| 183 | ···············(Last·update: | 183 | ···············(Last·update: |
| 184 | ··············· | 184 | ···············7.1.2024) |
| 185 | ··············· | 185 | ··············· |
| 186 | ············</td> | 186 | ············</td> |
| 187 | ·········</tr> | 187 | ·········</tr> |
| 188 | ······</table> | 188 | ······</table> |
| 189 | ···</body> | 189 | ···</body> |
| 190 | </html> | 190 | </html> |
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| 25 | ··········o·SCALE_C | 25 | ··········o·SCALE_C |
| 26 | ····················SCALE_C {Real} | 26 | ····················SCALE_C {Real} |
| 27 | ····················scales·the·correlation·part·of·the·functional | 27 | ····················scales·the·correlation·part·of·the·functional |
| 28 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 28 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 29 | ····················one·real. | 29 | ····················one·real. |
| 30 | ····················Default·value:·1.00000000E+000 | 30 | ····················Default·value:·1.00000000E+000 |
| 31 | =============================================================================== | 31 | =============================================================================== |
| 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 33 | page | 33 | page |
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| 148 | ······<hr> | 148 | ······<hr> |
| 149 | ······<table·class="default"·summary="footer"> | 149 | ······<table·class="default"·summary="footer"> |
| 150 | ·········<tr> | 150 | ·········<tr> |
| 151 | ············<td·align="left"> | 151 | ············<td·align="left"> |
| 152 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 152 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 153 | ············<td·align="right"> | 153 | ············<td·align="right"> |
| 154 | ···············(Last·update: | 154 | ···············(Last·update: |
| 155 | ··············· | 155 | ···············7.1.2024) |
| 156 | ··············· | 156 | ··············· |
| 157 | ············</td> | 157 | ············</td> |
| 158 | ·········</tr> | 158 | ·········</tr> |
| 159 | ······</table> | 159 | ······</table> |
| 160 | ···</body> | 160 | ···</body> |
| 161 | </html> | 161 | </html> |
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| 287 | ······<hr> | 287 | ······<hr> |
| 288 | ······<table·class="default"·summary="footer"> | 288 | ······<table·class="default"·summary="footer"> |
| 289 | ·········<tr> | 289 | ·········<tr> |
| 290 | ············<td·align="left"> | 290 | ············<td·align="left"> |
| 291 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 291 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 292 | ············<td·align="right"> | 292 | ············<td·align="right"> |
| 293 | ···············(Last·update: | 293 | ···············(Last·update: |
| 294 | ··············· | 294 | ···············7.1.2024) |
| 295 | ··············· | 295 | ··············· |
| 296 | ············</td> | 296 | ············</td> |
| 297 | ·········</tr> | 297 | ·········</tr> |
| 298 | ······</table> | 298 | ······</table> |
| 299 | ···</body> | 299 | ···</body> |
| 300 | </html> | 300 | </html> |
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| 52 | ··········o·SCALE_X | 52 | ··········o·SCALE_X |
| 53 | ····················SCALE_X {Real} | 53 | ····················SCALE_X {Real} |
| 54 | ····················scales·the·exchange·part·of·the·functional | 54 | ····················scales·the·exchange·part·of·the·functional |
| 55 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 55 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 56 | ····················one·real. | 56 | ····················one·real. |
| 57 | ····················Default·value:·1.00000000E+000 | 57 | ····················Default·value:·1.00000000E+000 |
| 58 | =============================================================================== | 58 | =============================================================================== |
| 59 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 59 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 60 | page | 60 | page |
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| 218 | ······<hr> | 218 | ······<hr> |
| 219 | ······<table·class="default"·summary="footer"> | 219 | ······<table·class="default"·summary="footer"> |
| 220 | ·········<tr> | 220 | ·········<tr> |
| 221 | ············<td·align="left"> | 221 | ············<td·align="left"> |
| 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 223 | ············<td·align="right"> | 223 | ············<td·align="right"> |
| 224 | ···············(Last·update: | 224 | ···············(Last·update: |
| 225 | ··············· | 225 | ···············7.1.2024) |
| 226 | ··············· | 226 | ··············· |
| 227 | ············</td> | 227 | ············</td> |
| 228 | ·········</tr> | 228 | ·········</tr> |
| 229 | ······</table> | 229 | ······</table> |
| 230 | ···</body> | 230 | ···</body> |
| 231 | </html> | 231 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 245 | ······<hr> | 245 | ······<hr> |
| 246 | ······<table·class="default"·summary="footer"> | 246 | ······<table·class="default"·summary="footer"> |
| 247 | ·········<tr> | 247 | ·········<tr> |
| 248 | ············<td·align="left"> | 248 | ············<td·align="left"> |
| 249 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 249 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 250 | ············<td·align="right"> | 250 | ············<td·align="right"> |
| 251 | ···············(Last·update: | 251 | ···············(Last·update: |
| 252 | ··············· | 252 | ···············7.1.2024) |
| 253 | ··············· | 253 | ··············· |
| 254 | ············</td> | 254 | ············</td> |
| 255 | ·········</tr> | 255 | ·········</tr> |
| 256 | ······</table> | 256 | ······</table> |
| 257 | ···</body> | 257 | ···</body> |
| 258 | </html> | 258 | </html> |
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| 39 | ··········o·SCALE | 39 | ··········o·SCALE |
| 40 | ··················SCALE {Real} | 40 | ··················SCALE {Real} |
| 41 | ··················Scaling·of·the·energy·functional | 41 | ··················Scaling·of·the·energy·functional |
| 42 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 42 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 43 | ··················real. | 43 | ··················real. |
| 44 | ··················Default·value:·1.00000000E+000 | 44 | ··················Default·value:·1.00000000E+000 |
| 45 | =============================================================================== | 45 | =============================================================================== |
| 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 47 | page | 47 | page |
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| 255 | ······<hr> | 255 | ······<hr> |
| 256 | ······<table·class="default"·summary="footer"> | 256 | ······<table·class="default"·summary="footer"> |
| 257 | ·········<tr> | 257 | ·········<tr> |
| 258 | ············<td·align="left"> | 258 | ············<td·align="left"> |
| 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 260 | ············<td·align="right"> | 260 | ············<td·align="right"> |
| 261 | ···············(Last·update: | 261 | ···············(Last·update: |
| 262 | ··············· | 262 | ···············7.1.2024) |
| 263 | ··············· | 263 | ··············· |
| 264 | ············</td> | 264 | ············</td> |
| 265 | ·········</tr> | 265 | ·········</tr> |
| 266 | ······</table> | 266 | ······</table> |
| 267 | ···</body> | 267 | ···</body> |
| 268 | </html> | 268 | </html> |
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| 40 | ··········o·SCALE_C | 40 | ··········o·SCALE_C |
| 41 | ····················SCALE_C {Real} | 41 | ····················SCALE_C {Real} |
| 42 | ····················scales·the·correlation·part·of·the·functional | 42 | ····················scales·the·correlation·part·of·the·functional |
| 43 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 43 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 44 | ····················one·real. | 44 | ····················one·real. |
| 45 | ····················Default·value:·1.00000000E+000 | 45 | ····················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 327 | ·········<tr> | 327 | ·········<tr> |
| 328 | ············<td·align="left"> | 328 | ············<td·align="left"> |
| 329 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 329 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 330 | ············<td·align="right"> | 330 | ············<td·align="right"> |
| 331 | ···············(Last·update: | 331 | ···············(Last·update: |
| 332 | ··············· | 332 | ···············7.1.2024) |
| 333 | ··············· | 333 | ··············· |
| 334 | ············</td> | 334 | ············</td> |
| 335 | ·········</tr> | 335 | ·········</tr> |
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| 337 | ···</body> | 337 | ···</body> |
| 338 | </html> | 338 | </html> |
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| 55 | ··········o·SCALE_X | 55 | ··········o·SCALE_X |
| 56 | ····················SCALE_X {Real} | 56 | ····················SCALE_X {Real} |
| 57 | ····················scales·the·exchange·part·of·the·functional | 57 | ····················scales·the·exchange·part·of·the·functional |
| 58 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 58 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 59 | ····················one·real. | 59 | ····················one·real. |
| 60 | ····················Default·value:·1.00000000E+000 | 60 | ····················Default·value:·1.00000000E+000 |
| 61 | =============================================================================== | 61 | =============================================================================== |
| 62 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 62 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 63 | page | 63 | page |
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| 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 145 | ············<td·align="right"> | 145 | ············<td·align="right"> |
| 146 | ···············(Last·update: | 146 | ···············(Last·update: |
| 147 | ··············· | 147 | ···············7.1.2024) |
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| 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 145 | ············<td·align="right"> | 145 | ············<td·align="right"> |
| 146 | ···············(Last·update: | 146 | ···············(Last·update: |
| 147 | ··············· | 147 | ···············7.1.2024) |
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| 224 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 224 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 225 | ············<td·align="right"> | 225 | ············<td·align="right"> |
| 226 | ···············(Last·update: | 226 | ···············(Last·update: |
| 227 | ··············· | 227 | ···············7.1.2024) |
| 228 | ··············· | 228 | ··············· |
| 229 | ············</td> | 229 | ············</td> |
| 230 | ·········</tr> | 230 | ·········</tr> |
| 231 | ······</table> | 231 | ······</table> |
| 232 | ···</body> | 232 | ···</body> |
| 233 | </html> | 233 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 245 | ············<td·align="left"> | 245 | ············<td·align="left"> |
| 246 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 246 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 247 | ············<td·align="right"> | 247 | ············<td·align="right"> |
| 248 | ···············(Last·update: | 248 | ···············(Last·update: |
| 249 | ··············· | 249 | ···············7.1.2024) |
| 250 | ··············· | 250 | ··············· |
| 251 | ············</td> | 251 | ············</td> |
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| 253 | ······</table> | 253 | ······</table> |
| 254 | ···</body> | 254 | ···</body> |
| 255 | </html> | 255 | </html> |
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| 42 | ··········o·SCALE_C | 42 | ··········o·SCALE_C |
| 43 | ····················SCALE_C {Real} | 43 | ····················SCALE_C {Real} |
| 44 | ····················scales·the·correlation·part·of·the·functional | 44 | ····················scales·the·correlation·part·of·the·functional |
| 45 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 45 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 46 | ····················one·real. | 46 | ····················one·real. |
| 47 | ····················Default·value:·1.00000000E+000 | 47 | ····················Default·value:·1.00000000E+000 |
| 48 | =============================================================================== | 48 | =============================================================================== |
| 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 50 | page | 50 | page |
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| 215 | ············<td·align="left"> | 215 | ············<td·align="left"> |
| 216 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 216 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 217 | ············<td·align="right"> | 217 | ············<td·align="right"> |
| 218 | ···············(Last·update: | 218 | ···············(Last·update: |
| 219 | ··············· | 219 | ···············7.1.2024) |
| 220 | ··············· | 220 | ··············· |
| 221 | ············</td> | 221 | ············</td> |
| 222 | ·········</tr> | 222 | ·········</tr> |
| 223 | ······</table> | 223 | ······</table> |
| 224 | ···</body> | 224 | ···</body> |
| 225 | </html> | 225 | </html> |
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| 33 | ···············XA {Real} | 33 | ···············XA {Real} |
| 34 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, | 34 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, |
| 35 | ···············just·the·mixing) | 35 | ···············just·the·mixing) |
| 36 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 36 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 37 | ···············real. | 37 | ···············real. |
| 38 | ···············Default·value:·6.66666667E-001 | 38 | ···············Default·value:·6.66666667E-001 |
| 39 | =============================================================================== | 39 | =============================================================================== |
| 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 41 | page | 41 | page |
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| 245 | ············<td·align="left"> | 245 | ············<td·align="left"> |
| 246 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 246 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 247 | ············<td·align="right"> | 247 | ············<td·align="right"> |
| 248 | ···············(Last·update: | 248 | ···············(Last·update: |
| 249 | ··············· | 249 | ···············7.1.2024) |
| 250 | ··············· | 250 | ··············· |
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| 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 260 | ············<td·align="right"> | 260 | ············<td·align="right"> |
| 261 | ···············(Last·update: | 261 | ···············(Last·update: |
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| 282 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 282 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 283 | ············<td·align="right"> | 283 | ············<td·align="right"> |
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| 367 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 367 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 368 | ············<td·align="right"> | 368 | ············<td·align="right"> |
| 369 | ···············(Last·update: | 369 | ···············(Last·update: |
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| 209 | ············<td·align="right"> | 209 | ············<td·align="right"> |
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| 217 | </html> | 217 | </html> |
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| 31 | ··········o·K_RHO | 31 | ··········o·K_RHO |
| 32 | ··················K_RHO {Real} | 32 | ··················K_RHO {Real} |
| 33 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). | 33 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). |
| 34 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 34 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 35 | ··················real. | 35 | ··················real. |
| 36 | ··················Default·value:·4.20000000E-001 | 36 | ··················Default·value:·4.20000000E-001 |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 39 | page | 39 | page |
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| 181 | ······<hr> | 181 | ······<hr> |
| 182 | ······<table·class="default"·summary="footer"> | 182 | ······<table·class="default"·summary="footer"> |
| 183 | ·········<tr> | 183 | ·········<tr> |
| 184 | ············<td·align="left"> | 184 | ············<td·align="left"> |
| 185 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 185 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 186 | ············<td·align="right"> | 186 | ············<td·align="right"> |
| 187 | ···············(Last·update: | 187 | ···············(Last·update: |
| 188 | ··············· | 188 | ···············7.1.2024) |
| 189 | ··············· | 189 | ··············· |
| 190 | ············</td> | 190 | ············</td> |
| 191 | ·········</tr> | 191 | ·········</tr> |
| 192 | ······</table> | 192 | ······</table> |
| 193 | ···</body> | 193 | ···</body> |
| 194 | </html> | 194 | </html> |
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| 31 | ·······················o···SOE | 31 | ·······················o···SOE |
| 32 | ·······························Without·description,·yet. | 32 | ·······························Without·description,·yet. |
| 33 | ·······················o···SUM_EIGENVALUES | 33 | ·······················o···SUM_EIGENVALUES |
| 34 | ·······························Without·description,·yet. | 34 | ·······························Without·description,·yet. |
| 35 | ·······················o···XC_FUNCTIONAL | 35 | ·······················o···XC_FUNCTIONAL |
| 36 | ·······························Without·description,·yet. | 36 | ·······························Without·description,·yet. |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 39 | page | 39 | page |
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| 391 | ······<hr> | 391 | ······<hr> |
| 392 | ······<table·class="default"·summary="footer"> | 392 | ······<table·class="default"·summary="footer"> |
| 393 | ·········<tr> | 393 | ·········<tr> |
| 394 | ············<td·align="left"> | 394 | ············<td·align="left"> |
| 395 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 395 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 396 | ············<td·align="right"> | 396 | ············<td·align="right"> |
| 397 | ···············(Last·update: | 397 | ···············(Last·update: |
| 398 | ··············· | 398 | ···············7.1.2024) |
| 399 | ··············· | 399 | ··············· |
| 400 | ············</td> | 400 | ············</td> |
| 401 | ·········</tr> | 401 | ·········</tr> |
| 402 | ······</table> | 402 | ······</table> |
| 403 | ···</body> | 403 | ···</body> |
| 404 | </html> | 404 | </html> |
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| 133 | ······<hr> | 133 | ······<hr> |
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| 135 | ·········<tr> | 135 | ·········<tr> |
| 136 | ············<td·align="left"> | 136 | ············<td·align="left"> |
| 137 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ··············· | 140 | ···············7.1.2024) |
| 141 | ··············· | 141 | ··············· |
| 142 | ············</td> | 142 | ············</td> |
| 143 | ·········</tr> | 143 | ·········</tr> |
| 144 | ······</table> | 144 | ······</table> |
| 145 | ···</body> | 145 | ···</body> |
| 146 | </html> | 146 | </html> |
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| 234 | ······<hr> | 234 | ······<hr> |
| 235 | ······<table·class="default"·summary="footer"> | 235 | ······<table·class="default"·summary="footer"> |
| 236 | ·········<tr> | 236 | ·········<tr> |
| 237 | ············<td·align="left"> | 237 | ············<td·align="left"> |
| 238 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 238 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 239 | ············<td·align="right"> | 239 | ············<td·align="right"> |
| 240 | ···············(Last·update: | 240 | ···············(Last·update: |
| 241 | ··············· | 241 | ···············7.1.2024) |
| 242 | ··············· | 242 | ··············· |
| 243 | ············</td> | 243 | ············</td> |
| 244 | ·········</tr> | 244 | ·········</tr> |
| 245 | ······</table> | 245 | ······</table> |
| 246 | ···</body> | 246 | ···</body> |
| 247 | </html> | 247 | </html> |
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| 38 | ··········o·LAMBDA | 38 | ··········o·LAMBDA |
| 39 | ···················LAMBDA {Real} | 39 | ···················LAMBDA {Real} |
| 40 | ···················Parameter·used·for·the·constraint·in·ZMP·method | 40 | ···················Parameter·used·for·the·constraint·in·ZMP·method |
| 41 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 41 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 42 | ···················real. | 42 | ···················real. |
| 43 | ···················Default·value:·1.00000000E+001 | 43 | ···················Default·value:·1.00000000E+001 |
| 44 | =============================================================================== | 44 | =============================================================================== |
| 45 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 45 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 46 | page | 46 | page |
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| 267 | ······<hr> | 267 | ······<hr> |
| 268 | ······<table·class="default"·summary="footer"> | 268 | ······<table·class="default"·summary="footer"> |
| 269 | ·········<tr> | 269 | ·········<tr> |
| 270 | ············<td·align="left"> | 270 | ············<td·align="left"> |
| 271 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 271 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 272 | ············<td·align="right"> | 272 | ············<td·align="right"> |
| 273 | ···············(Last·update: | 273 | ···············(Last·update: |
| 274 | ··············· | 274 | ···············7.1.2024) |
| 275 | ··············· | 275 | ··············· |
| 276 | ············</td> | 276 | ············</td> |
| 277 | ·········</tr> | 277 | ·········</tr> |
| 278 | ······</table> | 278 | ······</table> |
| 279 | ···</body> | 279 | ···</body> |
| 280 | </html> | 280 | </html> |
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| 271 | ······<hr> | 271 | ······<hr> |
| 272 | ······<table·class="default"·summary="footer"> | 272 | ······<table·class="default"·summary="footer"> |
| 273 | ·········<tr> | 273 | ·········<tr> |
| 274 | ············<td·align="left"> | 274 | ············<td·align="left"> |
| 275 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 275 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 276 | ············<td·align="right"> | 276 | ············<td·align="right"> |
| 277 | ···············(Last·update: | 277 | ···············(Last·update: |
| 278 | ··············· | 278 | ···············7.1.2024) |
| 279 | ··············· | 279 | ··············· |
| 280 | ············</td> | 280 | ············</td> |
| 281 | ·········</tr> | 281 | ·········</tr> |
| 282 | ······</table> | 282 | ······</table> |
| 283 | ···</body> | 283 | ···</body> |
| 284 | </html> | 284 | </html> |
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| 45 | ··········o·N_DIIS | 45 | ··········o·N_DIIS |
| 46 | ···················N_DIIS {Integer} | 46 | ···················N_DIIS {Integer} |
| 47 | ···················Maximum·number·of·DIIS·vectors | 47 | ···················Maximum·number·of·DIIS·vectors |
| 48 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 48 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 49 | ···················integer. | 49 | ···················integer. |
| 50 | ···················Default·value:·5 | 50 | ···················Default·value:·5 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 126 | ······<hr> | 126 | ······<hr> |
| 127 | ······<table·class="default"·summary="footer"> | 127 | ······<table·class="default"·summary="footer"> |
| 128 | ·········<tr> | 128 | ·········<tr> |
| 129 | ············<td·align="left"> | 129 | ············<td·align="left"> |
| 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 131 | ············<td·align="right"> | 131 | ············<td·align="right"> |
| 132 | ···············(Last·update: | 132 | ···············(Last·update: |
| 133 | ··············· | 133 | ···············7.1.2024) |
| 134 | ··············· | 134 | ··············· |
| 135 | ············</td> | 135 | ············</td> |
| 136 | ·········</tr> | 136 | ·········</tr> |
| 137 | ······</table> | 137 | ······</table> |
| 138 | ···</body> | 138 | ···</body> |
| 139 | </html> | 139 | </html> |
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| 15 | ··········o·DEFAULT_KEYWORD | 15 | ··········o·DEFAULT_KEYWORD |
| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························Effective·Core·Potentials·definition | 18 | ····························Effective·Core·Potentials·definition |
| 19 | ····························This·keyword·can·be·repeated·and·it·expects | 19 | ····························This·keyword·can·be·repeated·and·it·expects |
| 20 | ····························precisely·one·string. | 20 | ····························precisely·one·string. |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 23 | page | 23 | page |
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| 126 | ······<hr> | 126 | ······<hr> |
| 127 | ······<table·class="default"·summary="footer"> | 127 | ······<table·class="default"·summary="footer"> |
| 128 | ·········<tr> | 128 | ·········<tr> |
| 129 | ············<td·align="left"> | 129 | ············<td·align="left"> |
| 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 131 | ············<td·align="right"> | 131 | ············<td·align="right"> |
| 132 | ···············(Last·update: | 132 | ···············(Last·update: |
| 133 | ··············· | 133 | ···············7.1.2024) |
| 134 | ··············· | 134 | ··············· |
| 135 | ············</td> | 135 | ············</td> |
| 136 | ·········</tr> | 136 | ·········</tr> |
| 137 | ······</table> | 137 | ······</table> |
| 138 | ···</body> | 138 | ···</body> |
| 139 | </html> | 139 | </html> |
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| 336 | ······<hr> | 336 | ······<hr> |
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| 338 | ·········<tr> | 338 | ·········<tr> |
| 339 | ············<td·align="left"> | 339 | ············<td·align="left"> |
| 340 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 340 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 341 | ············<td·align="right"> | 341 | ············<td·align="right"> |
| 342 | ···············(Last·update: | 342 | ···············(Last·update: |
| 343 | ··············· | 343 | ···············7.1.2024) |
| 344 | ··············· | 344 | ··············· |
| 345 | ············</td> | 345 | ············</td> |
| 346 | ·········</tr> | 346 | ·········</tr> |
| 347 | ······</table> | 347 | ······</table> |
| 348 | ···</body> | 348 | ···</body> |
| 349 | </html> | 349 | </html> |
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| 896 | ······<hr> | 896 | ······<hr> |
| 897 | ······<table·class="default"·summary="footer"> | 897 | ······<table·class="default"·summary="footer"> |
| 898 | ·········<tr> | 898 | ·········<tr> |
| 899 | ············<td·align="left"> | 899 | ············<td·align="left"> |
| 900 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 900 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 901 | ············<td·align="right"> | 901 | ············<td·align="right"> |
| 902 | ···············(Last·update: | 902 | ···············(Last·update: |
| 903 | ··············· | 903 | ···············7.1.2024) |
| 904 | ··············· | 904 | ··············· |
| 905 | ············</td> | 905 | ············</td> |
| 906 | ·········</tr> | 906 | ·········</tr> |
| 907 | ······</table> | 907 | ······</table> |
| 908 | ···</body> | 908 | ···</body> |
| 909 | </html> | 909 | </html> |
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| 126 | ······<hr> | 126 | ······<hr> |
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| 128 | ·········<tr> | 128 | ·········<tr> |
| 129 | ············<td·align="left"> | 129 | ············<td·align="left"> |
| 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 131 | ············<td·align="right"> | 131 | ············<td·align="right"> |
| 132 | ···············(Last·update: | 132 | ···············(Last·update: |
| 133 | ··············· | 133 | ···············7.1.2024) |
| 134 | ··············· | 134 | ··············· |
| 135 | ············</td> | 135 | ············</td> |
| 136 | ·········</tr> | 136 | ·········</tr> |
| 137 | ······</table> | 137 | ······</table> |
| 138 | ···</body> | 138 | ···</body> |
| 139 | </html> | 139 | </html> |
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| 15 | ··········o·DEFAULT_KEYWORD | 15 | ··········o·DEFAULT_KEYWORD |
| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························CP2K·Basis·Set·Standard·Format | 18 | ····························CP2K·Basis·Set·Standard·Format |
| 19 | ····························This·keyword·can·be·repeated·and·it·expects | 19 | ····························This·keyword·can·be·repeated·and·it·expects |
| 20 | ····························precisely·one·string. | 20 | ····························precisely·one·string. |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························CP2K·Basis·Set·Standard·Format | 18 | ····························CP2K·Basis·Set·Standard·Format |
| 19 | ····························This·keyword·can·be·repeated·and·it·expects | 19 | ····························This·keyword·can·be·repeated·and·it·expects |
| 20 | ····························precisely·one·string. | 20 | ····························precisely·one·string. |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 419 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 419 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 420 | ············<td·align="right"> | 420 | ············<td·align="right"> |
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| 93 | ··········o·NUM_GTO | 93 | ··········o·NUM_GTO |
| 94 | ····················NUM_GTO {Integer} | 94 | ····················NUM_GTO {Integer} |
| 95 | ····················Number·of·Gaussian·type·functions·for·density·fit | 95 | ····················Number·of·Gaussian·type·functions·for·density·fit |
| 96 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 96 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 97 | ····················one·integer. | 97 | ····················one·integer. |
| 98 | ····················Default·value:·40 | 98 | ····················Default·value:·40 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 25 | ··········o·RESPONSE_BASIS | 25 | ··········o·RESPONSE_BASIS |
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| 27 | ··········o·SEPARABLE_GAUSSIAN_PSEUDO | 27 | ··········o·SEPARABLE_GAUSSIAN_PSEUDO |
| 28 | ··········o·UPF_FILE | 28 | ··········o·UPF_FILE |
| 29 | ····*·****·Keywords·**** | 29 | ····*·****·Keywords·**** |
| 30 | ··········o·none | 30 | ··········o·none |
| 31 | =============================================================================== | 31 | =============================================================================== |
| 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 736 | ············<td·align="right"> | 736 | ············<td·align="right"> |
| 737 | ···············(Last·update: | 737 | ···············(Last·update: |
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| 383 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 383 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 384 | ············<td·align="right"> | 384 | ············<td·align="right"> |
| 385 | ···············(Last·update: | 385 | ···············(Last·update: |
| 386 | ··············· | 386 | ···············7.1.2024) |
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| 466 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 466 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 467 | ············<td·align="right"> | 467 | ············<td·align="right"> |
| 468 | ···············(Last·update: | 468 | ···············(Last·update: |
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| 237 | ·········<tr> | 237 | ·········<tr> |
| 238 | ············<td·align="left"> | 238 | ············<td·align="left"> |
| 239 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 239 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 240 | ············<td·align="right"> | 240 | ············<td·align="right"> |
| 241 | ···············(Last·update: | 241 | ···············(Last·update: |
| 242 | ··············· | 242 | ···············7.1.2024) |
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| 248 | </html> | 248 | </html> |
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| 128 | ·········<tr> | 128 | ·········<tr> |
| 129 | ············<td·align="left"> | 129 | ············<td·align="left"> |
| 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 131 | ············<td·align="right"> | 131 | ············<td·align="right"> |
| 132 | ···············(Last·update: | 132 | ···············(Last·update: |
| 133 | ··············· | 133 | ···············7.1.2024) |
| 134 | ··············· | 134 | ··············· |
| 135 | ············</td> | 135 | ············</td> |
| 136 | ·········</tr> | 136 | ·········</tr> |
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| 138 | ···</body> | 138 | ···</body> |
| 139 | </html> | 139 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·LIST | 17 | ··········o·LIST |
| 18 | ·················LIST {Integer} ... or a range {Integer}..{Integer} | 18 | ·················LIST {Integer} ... or a range {Integer}..{Integer} |
| 19 | ·················Specifies·a·list·of·atoms. | 19 | ·················Specifies·a·list·of·atoms. |
| 20 | ·················This·keyword·can·be·repeated·and·it·expects·a·list·of | 20 | ·················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 21 | ·················integers. | 21 | ·················integers. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{REAL} | 19 | ····························{REAL} |
| 20 | ····························The·energy·computed·for·each·fragment | 20 | ····························The·energy·computed·for·each·fragment |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects | 21 | ····························This·keyword·can·be·repeated·and·it·expects |
| 22 | ····························precisely·one·real. | 22 | ····························precisely·one·real. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
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| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
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| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
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| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 94 | ······<hr> | 94 | ······<hr> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROGRAM_RUN_INFO | 13 | ··········o·PROGRAM_RUN_INFO |
| 14 | ··········o·RESTART | 14 | ··········o·RESTART |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 15 | ··········o·CONFIGURATION | 15 | ··········o·CONFIGURATION |
| 16 | ··········o·FRAGMENT | 16 | ··········o·FRAGMENT |
| 17 | ··········o·FRAGMENT_ENERGIES | 17 | ··········o·FRAGMENT_ENERGIES |
| 18 | ··········o·PRINT | 18 | ··········o·PRINT |
| 19 | ····*·****·Keywords·**** | 19 | ····*·****·Keywords·**** |
| 20 | ··········o·none | 20 | ··········o·none |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 23 | page | 23 | page |
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| 277 | ·········<tr> | 277 | ·········<tr> |
| 278 | ············<td·align="left"> | 278 | ············<td·align="left"> |
| 279 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 279 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 280 | ············<td·align="right"> | 280 | ············<td·align="right"> |
| 281 | ···············(Last·update: | 281 | ···············(Last·update: |
| 282 | ··············· | 282 | ···············7.1.2024) |
| 283 | ··············· | 283 | ··············· |
| 284 | ············</td> | 284 | ············</td> |
| 285 | ·········</tr> | 285 | ·········</tr> |
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| 288 | </html> | 288 | </html> |
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| 52 | ···················N_DIIS {Integer} | 52 | ···················N_DIIS {Integer} |
| 53 | ···················Number·of·error·vectors·to·be·used·in·the·DIIS·optimization | 53 | ···················Number·of·error·vectors·to·be·used·in·the·DIIS·optimization |
| 54 | ···················procedure | 54 | ···················procedure |
| 55 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 55 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 56 | ···················integer. | 56 | ···················integer. |
| 57 | ···················Default·value:·6 | 57 | ···················Default·value:·6 |
| 58 | =============================================================================== | 58 | =============================================================================== |
| 59 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 59 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 547 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 547 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 548 | ············<td·align="right"> | 548 | ············<td·align="right"> |
| 549 | ···············(Last·update: | 549 | ···············(Last·update: |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
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| 389 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 100 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 11 | ····*·This·section·can·be·repeated. | 11 | ····*·This·section·can·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·ALMO_CTA | 13 | ··········o·ALMO_CTA |
| 14 | ··········o·ALMO_EDA_CT | 14 | ··········o·ALMO_EDA_CT |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 210 | ············<td·align="right"> | 210 | ············<td·align="right"> |
| 211 | ···············(Last·update: | 211 | ···············(Last·update: |
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| 545 | ············<td·align="right"> | 545 | ············<td·align="right"> |
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| 727 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 727 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 728 | ············<td·align="right"> | 728 | ············<td·align="right"> |
| 729 | ···············(Last·update: | 729 | ···············(Last·update: |
| 730 | ··············· | 730 | ···············7.1.2024) |
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| 562 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 562 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 563 | ············<td·align="right"> | 563 | ············<td·align="right"> |
| 564 | ···············(Last·update: | 564 | ···············(Last·update: |
| 565 | ··············· | 565 | ···············7.1.2024) |
| 566 | ··············· | 566 | ··············· |
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| 570 | ···</body> | 570 | ···</body> |
| 571 | </html> | 571 | </html> |
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| 141 | ··········o·OPTX_GAMMA | 141 | ··········o·OPTX_GAMMA |
| 142 | ·······················OPTX_GAMMA {Real} | 142 | ·······················OPTX_GAMMA {Real} |
| 143 | ·······················OPTX·gamma·coefficient | 143 | ·······················OPTX·gamma·coefficient |
| 144 | ·······················This·keyword·cannot·be·repeated·and·it·expects·precisely | 144 | ·······················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 145 | ·······················one·real. | 145 | ·······················one·real. |
| 146 | ·······················Default·value:·6.00000000E-003 | 146 | ·······················Default·value:·6.00000000E-003 |
| 147 | =============================================================================== | 147 | =============================================================================== |
| 148 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 148 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 149 | page | 149 | page |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
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| 426 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 426 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 427 | ············<td·align="right"> | 427 | ············<td·align="right"> |
| 428 | ···············(Last·update: | 428 | ···············(Last·update: |
| 429 | ··············· | 429 | ···············7.1.2024) |
| 430 | ··············· | 430 | ··············· |
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| 288 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 288 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 289 | ············<td·align="right"> | 289 | ············<td·align="right"> |
| 290 | ···············(Last·update: | 290 | ···············(Last·update: |
| 291 | ··············· | 291 | ···············7.1.2024) |
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| 171 | ············<td·align="left"> | 171 | ············<td·align="left"> |
| 172 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 172 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 173 | ············<td·align="right"> | 173 | ············<td·align="right"> |
| 174 | ···············(Last·update: | 174 | ···············(Last·update: |
| 175 | ··············· | 175 | ···············7.1.2024) |
| 176 | ··············· | 176 | ··············· |
| 177 | ············</td> | 177 | ············</td> |
| 178 | ·········</tr> | 178 | ·········</tr> |
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| 180 | ···</body> | 180 | ···</body> |
| 181 | </html> | 181 | </html> |
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| 24 | ··········o·START_STEP | 24 | ··········o·START_STEP |
| 25 | ·······················START_STEP {Integer} | 25 | ·······················START_STEP {Integer} |
| 26 | ·······················First·step·the·field·is·applied | 26 | ·······················First·step·the·field·is·applied |
| 27 | ·······················This·keyword·cannot·be·repeated·and·it·expects·precisely | 27 | ·······················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 28 | ·······················one·integer. | 28 | ·······················one·integer. |
| 29 | ·······················Default·value:·0 | 29 | ·······················Default·value:·0 |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 32 | page | 32 | page |
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| 170 | ·········<tr> | 170 | ·········<tr> |
| 171 | ············<td·align="left"> | 171 | ············<td·align="left"> |
| 172 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 172 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 173 | ············<td·align="right"> | 173 | ············<td·align="right"> |
| 174 | ···············(Last·update: | 174 | ···············(Last·update: |
| 175 | ··············· | 175 | ···············7.1.2024) |
| 176 | ··············· | 176 | ··············· |
| 177 | ············</td> | 177 | ············</td> |
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| 180 | ···</body> | 180 | ···</body> |
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| 182 | ·········<tr> | 182 | ·········<tr> |
| 183 | ············<td·align="left"> | 183 | ············<td·align="left"> |
| 184 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 184 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 185 | ············<td·align="right"> | 185 | ············<td·align="right"> |
| 186 | ···············(Last·update: | 186 | ···············(Last·update: |
| 187 | ··············· | 187 | ···············7.1.2024) |
| 188 | ··············· | 188 | ··············· |
| 189 | ············</td> | 189 | ············</td> |
| 190 | ·········</tr> | 190 | ·········</tr> |
| 191 | ······</table> | 191 | ······</table> |
| 192 | ···</body> | 192 | ···</body> |
| 193 | </html> | 193 | </html> |
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| 26 | ···············T0 {Real} | 26 | ···············T0 {Real} |
| 27 | ···············Center·of·the·gaussian·envelop·(maximum·of·the·gaussian) | 27 | ···············Center·of·the·gaussian·envelop·(maximum·of·the·gaussian) |
| 28 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 28 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 29 | ···············real. | 29 | ···············real. |
| 30 | ···············Default·value:·0.00000000E+000 | 30 | ···············Default·value:·0.00000000E+000 |
| 31 | ···············Default_unit:[fs] | 31 | ···············Default_unit:[fs] |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 241 | ············<td·align="left"> | 241 | ············<td·align="left"> |
| 242 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 242 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 243 | ············<td·align="right"> | 243 | ············<td·align="right"> |
| 244 | ···············(Last·update: | 244 | ···············(Last·update: |
| 245 | ··············· | 245 | ···············7.1.2024) |
| 246 | ··············· | 246 | ··············· |
| 247 | ············</td> | 247 | ············</td> |
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| 250 | ···</body> | 250 | ···</body> |
| 251 | </html> | 251 | </html> |
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| 315 | ············<td·align="left"> | 315 | ············<td·align="left"> |
| 316 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 316 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 317 | ············<td·align="right"> | 317 | ············<td·align="right"> |
| 318 | ···············(Last·update: | 318 | ···············(Last·update: |
| 319 | ··············· | 319 | ···············7.1.2024) |
| 320 | ··············· | 320 | ··············· |
| 321 | ············</td> | 321 | ············</td> |
| 322 | ·········</tr> | 322 | ·········</tr> |
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| 324 | ···</body> | 324 | ···</body> |
| 325 | </html> | 325 | </html> |
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| 909 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 909 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 910 | ············<td·align="right"> | 910 | ············<td·align="right"> |
| 911 | ···············(Last·update: | 911 | ···············(Last·update: |
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| 917 | ···</body> | 917 | ···</body> |
| 918 | </html> | 918 | </html> |
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| 272 | ············<td·align="left"> | 272 | ············<td·align="left"> |
| 273 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 273 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 274 | ············<td·align="right"> | 274 | ············<td·align="right"> |
| 275 | ···············(Last·update: | 275 | ···············(Last·update: |
| 276 | ··············· | 276 | ···············7.1.2024) |
| 277 | ··············· | 277 | ··············· |
| 278 | ············</td> | 278 | ············</td> |
| 279 | ·········</tr> | 279 | ·········</tr> |
| 280 | ······</table> | 280 | ······</table> |
| 281 | ···</body> | 281 | ···</body> |
| 282 | </html> | 282 | </html> |
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| 48 | ··········o·OMEGA | 48 | ··········o·OMEGA |
| 49 | ··················OMEGA {Real} | 49 | ··················OMEGA {Real} |
| 50 | ··················Long-range·parameter | 50 | ··················Long-range·parameter |
| 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 52 | ··················real. | 52 | ··················real. |
| 53 | ··················Default·value:·2.00000000E-001 | 53 | ··················Default·value:·2.00000000E-001 |
| 54 | =============================================================================== | 54 | =============================================================================== |
| 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 56 | page | 56 | page |
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| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
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| 266 | </html> | 266 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
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| 420 | ·········<tr> | 420 | ·········<tr> |
| 421 | ············<td·align="left"> | 421 | ············<td·align="left"> |
| 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
| 425 | ··············· | 425 | ···············7.1.2024) |
| 426 | ··············· | 426 | ··············· |
| 427 | ············</td> | 427 | ············</td> |
| 428 | ·········</tr> | 428 | ·········</tr> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
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| 427 | ·········<tr> | 427 | ·········<tr> |
| 428 | ············<td·align="left"> | 428 | ············<td·align="left"> |
| 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 430 | ············<td·align="right"> | 430 | ············<td·align="right"> |
| 431 | ···············(Last·update: | 431 | ···············(Last·update: |
| 432 | ··············· | 432 | ···············7.1.2024) |
| 433 | ··············· | 433 | ··············· |
| 434 | ············</td> | 434 | ············</td> |
| 435 | ·········</tr> | 435 | ·········</tr> |
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| 212 | ······<hr> | 212 | ······<hr> |
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| 214 | ·········<tr> | 214 | ·········<tr> |
| 215 | ············<td·align="left"> | 215 | ············<td·align="left"> |
| 216 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 216 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 217 | ············<td·align="right"> | 217 | ············<td·align="right"> |
| 218 | ···············(Last·update: | 218 | ···············(Last·update: |
| 219 | ··············· | 219 | ···············7.1.2024) |
| 220 | ··············· | 220 | ··············· |
| 221 | ············</td> | 221 | ············</td> |
| 222 | ·········</tr> | 222 | ·········</tr> |
| 223 | ······</table> | 223 | ······</table> |
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| 225 | </html> | 225 | </html> |
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| 297 | ·········<tr> | 297 | ·········<tr> |
| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
| 301 | ···············(Last·update: | 301 | ···············(Last·update: |
| 302 | ··············· | 302 | ···············7.1.2024) |
| 303 | ··············· | 303 | ··············· |
| 304 | ············</td> | 304 | ············</td> |
| 305 | ·········</tr> | 305 | ·········</tr> |
| 306 | ······</table> | 306 | ······</table> |
| 307 | ···</body> | 307 | ···</body> |
| 308 | </html> | 308 | </html> |
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| 146 | ······<hr> | 146 | ······<hr> |
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| 148 | ·········<tr> | 148 | ·········<tr> |
| 149 | ············<td·align="left"> | 149 | ············<td·align="left"> |
| 150 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 150 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 151 | ············<td·align="right"> | 151 | ············<td·align="right"> |
| 152 | ···············(Last·update: | 152 | ···············(Last·update: |
| 153 | ··············· | 153 | ···············7.1.2024) |
| 154 | ··············· | 154 | ··············· |
| 155 | ············</td> | 155 | ············</td> |
| 156 | ·········</tr> | 156 | ·········</tr> |
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| 158 | ···</body> | 158 | ···</body> |
| 159 | </html> | 159 | </html> |
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| 740 | ·········<tr> | 740 | ·········<tr> |
| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
| 748 | ·········</tr> | 748 | ·········</tr> |
| 749 | ······</table> | 749 | ······</table> |
| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 380 | ······<hr> | 380 | ······<hr> |
| 381 | ······<table·class="default"·summary="footer"> | 381 | ······<table·class="default"·summary="footer"> |
| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
| 391 | ······</table> | 391 | ······</table> |
| 392 | ···</body> | 392 | ···</body> |
| 393 | </html> | 393 | </html> |
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| 738 | ······<hr> | 738 | ······<hr> |
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| 740 | ·········<tr> | 740 | ·········<tr> |
| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
| 748 | ·········</tr> | 748 | ·········</tr> |
| 749 | ······</table> | 749 | ······</table> |
| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 552 | ······<hr> | 552 | ······<hr> |
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| 554 | ·········<tr> | 554 | ·········<tr> |
| 555 | ············<td·align="left"> | 555 | ············<td·align="left"> |
| 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
| 558 | ···············(Last·update: | 558 | ···············(Last·update: |
| 559 | ··············· | 559 | ···············7.1.2024) |
| 560 | ··············· | 560 | ··············· |
| 561 | ············</td> | 561 | ············</td> |
| 562 | ·········</tr> | 562 | ·········</tr> |
| 563 | ······</table> | 563 | ······</table> |
| 564 | ···</body> | 564 | ···</body> |
| 565 | </html> | 565 | </html> |
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| 738 | ······<hr> | 738 | ······<hr> |
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| 740 | ·········<tr> | 740 | ·········<tr> |
| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
| 748 | ·········</tr> | 748 | ·········</tr> |
| 749 | ······</table> | 749 | ······</table> |
| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 421 | ······<hr> | 421 | ······<hr> |
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| 423 | ·········<tr> | 423 | ·········<tr> |
| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
| 429 | ··············· | 429 | ··············· |
| 430 | ············</td> | 430 | ············</td> |
| 431 | ·········</tr> | 431 | ·········</tr> |
| 432 | ······</table> | 432 | ······</table> |
| 433 | ···</body> | 433 | ···</body> |
| 434 | </html> | 434 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 465 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 465 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 679 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 679 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 680 | ············<td·align="right"> | 680 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
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| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1003 | ············<td·align="right"> | 1003 | ············<td·align="right"> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
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| 924 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 924 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 925 | ············<td·align="right"> | 925 | ············<td·align="right"> |
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| 291 | ············<td·align="left"> | 291 | ············<td·align="left"> |
| 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 293 | ············<td·align="right"> | 293 | ············<td·align="right"> |
| 294 | ···············(Last·update: | 294 | ···············(Last·update: |
| 295 | ··············· | 295 | ···············7.1.2024) |
| 296 | ··············· | 296 | ··············· |
| 297 | ············</td> | 297 | ············</td> |
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| 264 | ············<td·align="left"> | 264 | ············<td·align="left"> |
| 265 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 265 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 266 | ············<td·align="right"> | 266 | ············<td·align="right"> |
| 267 | ···············(Last·update: | 267 | ···············(Last·update: |
| 268 | ··············· | 268 | ···············7.1.2024) |
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| 270 | ············</td> | 270 | ············</td> |
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| 363 | ············<td·align="left"> | 363 | ············<td·align="left"> |
| 364 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 364 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 365 | ············<td·align="right"> | 365 | ············<td·align="right"> |
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| 369 | ············</td> | 369 | ············</td> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 189 | ···</body> | 189 | ···</body> |
| 190 | </html> | 190 | </html> |
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| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
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| 256 | </html> | 256 | </html> |
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| 43 | ··········o·MIN | 43 | ··········o·MIN |
| 44 | ················MIN {Real} | 44 | ················MIN {Real} |
| 45 | ················Initial·guess·of·lower·bound·for·cutoff. | 45 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ················real. | 47 | ················real. |
| 48 | ················Default·value:·1.00000000E+001 | 48 | ················Default·value:·1.00000000E+001 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
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| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
| 391 | ···············(Last·update: | 391 | ···············(Last·update: |
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| 444 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 444 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 445 | ············<td·align="right"> | 445 | ············<td·align="right"> |
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| 280 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 280 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 281 | ············<td·align="right"> | 281 | ············<td·align="right"> |
| 282 | ···············(Last·update: | 282 | ···············(Last·update: |
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| 370 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 370 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 371 | ············<td·align="right"> | 371 | ············<td·align="right"> |
| 372 | ···············(Last·update: | 372 | ···············(Last·update: |
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| 206 | ············<td·align="left"> | 206 | ············<td·align="left"> |
| 207 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 207 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 208 | ············<td·align="right"> | 208 | ············<td·align="right"> |
| 209 | ···············(Last·update: | 209 | ···············(Last·update: |
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| 562 | ············<td·align="left"> | 562 | ············<td·align="left"> |
| 563 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 563 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 564 | ············<td·align="right"> | 564 | ············<td·align="right"> |
| 565 | ···············(Last·update: | 565 | ···············(Last·update: |
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| 567 | ··············· | 567 | ··············· |
| 568 | ············</td> | 568 | ············</td> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
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| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
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| 394 | ·········</tr> | 394 | ·········</tr> |
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| 397 | </html> | 397 | </html> |
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| 257 | ············<td·align="left"> | 257 | ············<td·align="left"> |
| 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
| 261 | ··············· | 261 | ···············7.1.2024) |
| 262 | ··············· | 262 | ··············· |
| 263 | ············</td> | 263 | ············</td> |
| 264 | ·········</tr> | 264 | ·········</tr> |
| 265 | ······</table> | 265 | ······</table> |
| 266 | ···</body> | 266 | ···</body> |
| 267 | </html> | 267 | </html> |
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| 44 | ·······················o···MP2_GPW | 44 | ·······················o···MP2_GPW |
| 45 | ·······························Use·the·GPW·approach·to·MP2. | 45 | ·······························Use·the·GPW·approach·to·MP2. |
| 46 | ·······················o···NONE | 46 | ·······················o···NONE |
| 47 | ·······························Skip·MP2·calculation. | 47 | ·······························Skip·MP2·calculation. |
| 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] | 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] |
| 49 | ···················[DelBen2013] | 49 | ···················[DelBen2013] |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 431 | ············<td·align="left"> | 431 | ············<td·align="left"> |
| 432 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
| 435 | ··············· | 435 | ···············7.1.2024) |
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| 437 | ············</td> | 437 | ············</td> |
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| 440 | ···</body> | 440 | ···</body> |
| 441 | </html> | 441 | </html> |
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| 333 | ············<td·align="left"> | 333 | ············<td·align="left"> |
| 334 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 334 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 335 | ············<td·align="right"> | 335 | ············<td·align="right"> |
| 336 | ···············(Last·update: | 336 | ···············(Last·update: |
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| 343 | </html> | 343 | </html> |
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| 350 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 350 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 351 | ············<td·align="right"> | 351 | ············<td·align="right"> |
| 352 | ···············(Last·update: | 352 | ···············(Last·update: |
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| 273 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 273 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 220 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 220 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 190 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 503 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 503 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 504 | ············<td·align="right"> | 504 | ············<td·align="right"> |
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| 506 | ··············· | 506 | ···············7.1.2024) |
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| 508 | ············</td> | 508 | ············</td> |
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| 154 | ············<td·align="left"> | 154 | ············<td·align="left"> |
| 155 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 155 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 156 | ············<td·align="right"> | 156 | ············<td·align="right"> |
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| 160 | ············</td> | 160 | ············</td> |
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| 1037 | ············<td·align="left"> | 1037 | ············<td·align="left"> |
| 1038 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1038 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1039 | ············<td·align="right"> | 1039 | ············<td·align="right"> |
| 1040 | ···············(Last·update: | 1040 | ···············(Last·update: |
| 1041 | ··············· | 1041 | ···············7.1.2024) |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
| 744 | ··············· | 744 | ···············7.1.2024) |
| 745 | ··············· | 745 | ··············· |
| 746 | ············</td> | 746 | ············</td> |
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| 388 | ············<td·align="left"> | 388 | ············<td·align="left"> |
| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
| 391 | ···············(Last·update: | 391 | ···············(Last·update: |
| 392 | ··············· | 392 | ···············7.1.2024) |
| 393 | ··············· | 393 | ··············· |
| 394 | ············</td> | 394 | ············</td> |
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| 423 | ············<td·align="left"> | 423 | ············<td·align="left"> |
| 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 425 | ············<td·align="right"> | 425 | ············<td·align="right"> |
| 426 | ···············(Last·update: | 426 | ···············(Last·update: |
| 427 | ··············· | 427 | ···············7.1.2024) |
| 428 | ··············· | 428 | ··············· |
| 429 | ············</td> | 429 | ············</td> |
| 430 | ·········</tr> | 430 | ·········</tr> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
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| 747 | ············</td> | 747 | ············</td> |
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| 429 | ·········<tr> | 429 | ·········<tr> |
| 430 | ············<td·align="left"> | 430 | ············<td·align="left"> |
| 431 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 431 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 432 | ············<td·align="right"> | 432 | ············<td·align="right"> |
| 433 | ···············(Last·update: | 433 | ···············(Last·update: |
| 434 | ··············· | 434 | ···············7.1.2024) |
| 435 | ··············· | 435 | ··············· |
| 436 | ············</td> | 436 | ············</td> |
| 437 | ·········</tr> | 437 | ·········</tr> |
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| 218 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 218 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
| 221 | ··············· | 221 | ···············7.1.2024) |
| 222 | ··············· | 222 | ··············· |
| 223 | ············</td> | 223 | ············</td> |
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| 301 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 301 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 302 | ············<td·align="right"> | 302 | ············<td·align="right"> |
| 303 | ···············(Last·update: | 303 | ···············(Last·update: |
| 304 | ··············· | 304 | ···············7.1.2024) |
| 305 | ··············· | 305 | ··············· |
| 306 | ············</td> | 306 | ············</td> |
| 307 | ·········</tr> | 307 | ·········</tr> |
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| 309 | ···</body> | 309 | ···</body> |
| 310 | </html> | 310 | </html> |
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| 151 | ············<td·align="left"> | 151 | ············<td·align="left"> |
| 152 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 152 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 153 | ············<td·align="right"> | 153 | ············<td·align="right"> |
| 154 | ···············(Last·update: | 154 | ···············(Last·update: |
| 155 | ··············· | 155 | ···············7.1.2024) |
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| 157 | ············</td> | 157 | ············</td> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
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| 754 | ···</body> | 754 | ···</body> |
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| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
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| 557 | ············<td·align="left"> | 557 | ············<td·align="left"> |
| 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 559 | ············<td·align="right"> | 559 | ············<td·align="right"> |
| 560 | ···············(Last·update: | 560 | ···············(Last·update: |
| 561 | ··············· | 561 | ···············7.1.2024) |
| 562 | ··············· | 562 | ··············· |
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| 567 | </html> | 567 | </html> |
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| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
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| 750 | ··············· | 750 | ··············· |
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| 425 | ·········<tr> | 425 | ·········<tr> |
| 426 | ············<td·align="left"> | 426 | ············<td·align="left"> |
| 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 428 | ············<td·align="right"> | 428 | ············<td·align="right"> |
| 429 | ···············(Last·update: | 429 | ···············(Last·update: |
| 430 | ··············· | 430 | ···············7.1.2024) |
| 431 | ··············· | 431 | ··············· |
| 432 | ············</td> | 432 | ············</td> |
| 433 | ·········</tr> | 433 | ·········</tr> |
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| 435 | ···</body> | 435 | ···</body> |
| 436 | </html> | 436 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
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| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
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| 754 | ······</table> | 754 | ······</table> |
| 755 | ···</body> | 755 | ···</body> |
| 756 | </html> | 756 | </html> |
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| 423 | ·········<tr> | 423 | ·········<tr> |
| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
| 429 | ··············· | 429 | ··············· |
| 430 | ············</td> | 430 | ············</td> |
| 431 | ·········</tr> | 431 | ·········</tr> |
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| 434 | </html> | 434 | </html> |
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| 753 | ············<td·align="left"> | 753 | ············<td·align="left"> |
| 754 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 754 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 755 | ············<td·align="right"> | 755 | ············<td·align="right"> |
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| 757 | ··············· | 757 | ···············7.1.2024) |
| 758 | ··············· | 758 | ··············· |
| 759 | ············</td> | 759 | ············</td> |
| 760 | ·········</tr> | 760 | ·········</tr> |
| 761 | ······</table> | 761 | ······</table> |
| 762 | ···</body> | 762 | ···</body> |
| 763 | </html> | 763 | </html> |
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| 466 | ············<td·align="left"> | 466 | ············<td·align="left"> |
| 467 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 467 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 468 | ············<td·align="right"> | 468 | ············<td·align="right"> |
| 469 | ···············(Last·update: | 469 | ···············(Last·update: |
| 470 | ··············· | 470 | ···············7.1.2024) |
| 471 | ··············· | 471 | ··············· |
| 472 | ············</td> | 472 | ············</td> |
| 473 | ·········</tr> | 473 | ·········</tr> |
| 474 | ······</table> | 474 | ······</table> |
| 475 | ···</body> | 475 | ···</body> |
| 476 | </html> | 476 | </html> |
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| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
| 751 | ············</td> | 751 | ············</td> |
| 752 | ·········</tr> | 752 | ·········</tr> |
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| 754 | ···</body> | 754 | ···</body> |
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| 388 | ······<hr> | 388 | ······<hr> |
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| 390 | ·········<tr> | 390 | ·········<tr> |
| 391 | ············<td·align="left"> | 391 | ············<td·align="left"> |
| 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 393 | ············<td·align="right"> | 393 | ············<td·align="right"> |
| 394 | ···············(Last·update: | 394 | ···············(Last·update: |
| 395 | ··············· | 395 | ···············7.1.2024) |
| 396 | ··············· | 396 | ··············· |
| 397 | ············</td> | 397 | ············</td> |
| 398 | ·········</tr> | 398 | ·········</tr> |
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| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
| 751 | ············</td> | 751 | ············</td> |
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| 556 | ·········<tr> | 556 | ·········<tr> |
| 557 | ············<td·align="left"> | 557 | ············<td·align="left"> |
| 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 559 | ············<td·align="right"> | 559 | ············<td·align="right"> |
| 560 | ···············(Last·update: | 560 | ···············(Last·update: |
| 561 | ··············· | 561 | ···············7.1.2024) |
| 562 | ··············· | 562 | ··············· |
| 563 | ············</td> | 563 | ············</td> |
| 564 | ·········</tr> | 564 | ·········</tr> |
| 565 | ······</table> | 565 | ······</table> |
| 566 | ···</body> | 566 | ···</body> |
| 567 | </html> | 567 | </html> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
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| 459 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 459 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 460 | ············<td·align="right"> | 460 | ············<td·align="right"> |
| 461 | ···············(Last·update: | 461 | ···············(Last·update: |
| 462 | ··············· | 462 | ···············7.1.2024) |
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| 113 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 113 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 114 | ············<td·align="right"> | 114 | ············<td·align="right"> |
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| 118 | ············</td> | 118 | ············</td> |
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| 122 | </html> | 122 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1003 | ············<td·align="left"> | 1003 | ············<td·align="left"> |
| 1004 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1004 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1005 | ············<td·align="right"> | 1005 | ············<td·align="right"> |
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| 1009 | ············</td> | 1009 | ············</td> |
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| 1012 | ···</body> | 1012 | ···</body> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 391 | ············<td·align="right"> | 391 | ············<td·align="right"> |
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| 926 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 926 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 927 | ············<td·align="right"> | 927 | ············<td·align="right"> |
| 928 | ···············(Last·update: | 928 | ···············(Last·update: |
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| 292 | ·········<tr> | 292 | ·········<tr> |
| 293 | ············<td·align="left"> | 293 | ············<td·align="left"> |
| 294 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 294 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 295 | ············<td·align="right"> | 295 | ············<td·align="right"> |
| 296 | ···············(Last·update: | 296 | ···············(Last·update: |
| 297 | ··············· | 297 | ···············7.1.2024) |
| 298 | ··············· | 298 | ··············· |
| 299 | ············</td> | 299 | ············</td> |
| 300 | ·········</tr> | 300 | ·········</tr> |
| 301 | ······</table> | 301 | ······</table> |
| 302 | ···</body> | 302 | ···</body> |
| 303 | </html> | 303 | </html> |
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| 263 | ······<hr> | 263 | ······<hr> |
| 264 | ······<table·class="default"·summary="footer"> | 264 | ······<table·class="default"·summary="footer"> |
| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 108 | ······<hr> | 108 | ······<hr> |
| 109 | ······<table·class="default"·summary="footer"> | 109 | ······<table·class="default"·summary="footer"> |
| 110 | ·········<tr> | 110 | ·········<tr> |
| 111 | ············<td·align="left"> | 111 | ············<td·align="left"> |
| 112 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 112 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 113 | ············<td·align="right"> | 113 | ············<td·align="right"> |
| 114 | ···············(Last·update: | 114 | ···············(Last·update: |
| 115 | ··············· | 115 | ···············7.1.2024) |
| 116 | ··············· | 116 | ··············· |
| 117 | ············</td> | 117 | ············</td> |
| 118 | ·········</tr> | 118 | ·········</tr> |
| 119 | ······</table> | 119 | ······</table> |
| 120 | ···</body> | 120 | ···</body> |
| 121 | </html> | 121 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] | 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 516 | ······<hr> | 516 | ······<hr> |
| 517 | ······<table·class="default"·summary="footer"> | 517 | ······<table·class="default"·summary="footer"> |
| 518 | ·········<tr> | 518 | ·········<tr> |
| 519 | ············<td·align="left"> | 519 | ············<td·align="left"> |
| 520 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 520 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 521 | ············<td·align="right"> | 521 | ············<td·align="right"> |
| 522 | ···············(Last·update: | 522 | ···············(Last·update: |
| 523 | ··············· | 523 | ···············7.1.2024) |
| 524 | ··············· | 524 | ··············· |
| 525 | ············</td> | 525 | ············</td> |
| 526 | ·········</tr> | 526 | ·········</tr> |
| 527 | ······</table> | 527 | ······</table> |
| 528 | ···</body> | 528 | ···</body> |
| 529 | </html> | 529 | </html> |
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| 237 | ······<hr> | 237 | ······<hr> |
| 238 | ······<table·class="default"·summary="footer"> | 238 | ······<table·class="default"·summary="footer"> |
| 239 | ·········<tr> | 239 | ·········<tr> |
| 240 | ············<td·align="left"> | 240 | ············<td·align="left"> |
| 241 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 241 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 242 | ············<td·align="right"> | 242 | ············<td·align="right"> |
| 243 | ···············(Last·update: | 243 | ···············(Last·update: |
| 244 | ··············· | 244 | ···············7.1.2024) |
| 245 | ··············· | 245 | ··············· |
| 246 | ············</td> | 246 | ············</td> |
| 247 | ·········</tr> | 247 | ·········</tr> |
| 248 | ······</table> | 248 | ······</table> |
| 249 | ···</body> | 249 | ···</body> |
| 250 | </html> | 250 | </html> |
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| 275 | ······<hr> | 275 | ······<hr> |
| 276 | ······<table·class="default"·summary="footer"> | 276 | ······<table·class="default"·summary="footer"> |
| 277 | ·········<tr> | 277 | ·········<tr> |
| 278 | ············<td·align="left"> | 278 | ············<td·align="left"> |
| 279 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 279 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 280 | ············<td·align="right"> | 280 | ············<td·align="right"> |
| 281 | ···············(Last·update: | 281 | ···············(Last·update: |
| 282 | ··············· | 282 | ···············7.1.2024) |
| 283 | ··············· | 283 | ··············· |
| 284 | ············</td> | 284 | ············</td> |
| 285 | ·········</tr> | 285 | ·········</tr> |
| 286 | ······</table> | 286 | ······</table> |
| 287 | ···</body> | 287 | ···</body> |
| 288 | </html> | 288 | </html> |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 221 | ······<hr> | 221 | ······<hr> |
| 222 | ······<table·class="default"·summary="footer"> | 222 | ······<table·class="default"·summary="footer"> |
| 223 | ·········<tr> | 223 | ·········<tr> |
| 224 | ············<td·align="left"> | 224 | ············<td·align="left"> |
| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
| 228 | ··············· | 228 | ···············7.1.2024) |
| 229 | ··············· | 229 | ··············· |
| 230 | ············</td> | 230 | ············</td> |
| 231 | ·········</tr> | 231 | ·········</tr> |
| 232 | ······</table> | 232 | ······</table> |
| 233 | ···</body> | 233 | ···</body> |
| 234 | </html> | 234 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 256 | ······<hr> | 256 | ······<hr> |
| 257 | ······<table·class="default"·summary="footer"> | 257 | ······<table·class="default"·summary="footer"> |
| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 307 | ······<hr> | 307 | ······<hr> |
| 308 | ······<table·class="default"·summary="footer"> | 308 | ······<table·class="default"·summary="footer"> |
| 309 | ·········<tr> | 309 | ·········<tr> |
| 310 | ············<td·align="left"> | 310 | ············<td·align="left"> |
| 311 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 311 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 312 | ············<td·align="right"> | 312 | ············<td·align="right"> |
| 313 | ···············(Last·update: | 313 | ···············(Last·update: |
| 314 | ··············· | 314 | ···············7.1.2024) |
| 315 | ··············· | 315 | ··············· |
| 316 | ············</td> | 316 | ············</td> |
| 317 | ·········</tr> | 317 | ·········</tr> |
| 318 | ······</table> | 318 | ······</table> |
| 319 | ···</body> | 319 | ···</body> |
| 320 | </html> | 320 | </html> |
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| 258 | ······<hr> | 258 | ······<hr> |
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| 260 | ·········<tr> | 260 | ·········<tr> |
| 261 | ············<td·align="left"> | 261 | ············<td·align="left"> |
| 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 263 | ············<td·align="right"> | 263 | ············<td·align="right"> |
| 264 | ···············(Last·update: | 264 | ···············(Last·update: |
| 265 | ··············· | 265 | ···············7.1.2024) |
| 266 | ··············· | 266 | ··············· |
| 267 | ············</td> | 267 | ············</td> |
| 268 | ·········</tr> | 268 | ·········</tr> |
| 269 | ······</table> | 269 | ······</table> |
| 270 | ···</body> | 270 | ···</body> |
| 271 | </html> | 271 | </html> |
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| 45 | ··········o·SCALE_X | 45 | ··········o·SCALE_X |
| 46 | ····················SCALE_X {Real} | 46 | ····················SCALE_X {Real} |
| 47 | ····················scales·the·exchange·part·of·the·functional | 47 | ····················scales·the·exchange·part·of·the·functional |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·real. | 49 | ····················one·real. |
| 50 | ····················Default·value:·1.00000000E+000 | 50 | ····················Default·value:·1.00000000E+000 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 141 | ······<hr> | 141 | ······<hr> |
| 142 | ······<table·class="default"·summary="footer"> | 142 | ······<table·class="default"·summary="footer"> |
| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 254 | ······<hr> | 254 | ······<hr> |
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| 256 | ·········<tr> | 256 | ·········<tr> |
| 257 | ············<td·align="left"> | 257 | ············<td·align="left"> |
| 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
| 261 | ··············· | 261 | ···············7.1.2024) |
| 262 | ··············· | 262 | ··············· |
| 263 | ············</td> | 263 | ············</td> |
| 264 | ·········</tr> | 264 | ·········</tr> |
| 265 | ······</table> | 265 | ······</table> |
| 266 | ···</body> | 266 | ···</body> |
| 267 | </html> | 267 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 228 | ······<table·class="default"·summary="footer"> | 228 | ······<table·class="default"·summary="footer"> |
| 229 | ·········<tr> | 229 | ·········<tr> |
| 230 | ············<td·align="left"> | 230 | ············<td·align="left"> |
| 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 232 | ············<td·align="right"> | 232 | ············<td·align="right"> |
| 233 | ···············(Last·update: | 233 | ···············(Last·update: |
| 234 | ··············· | 234 | ···············7.1.2024) |
| 235 | ··············· | 235 | ··············· |
| 236 | ············</td> | 236 | ············</td> |
| 237 | ·········</tr> | 237 | ·········</tr> |
| 238 | ······</table> | 238 | ······</table> |
| 239 | ···</body> | 239 | ···</body> |
| 240 | </html> | 240 | </html> |
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| 238 | ·········<tr> | 238 | ·········<tr> |
| 239 | ············<td·align="left"> | 239 | ············<td·align="left"> |
| 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 241 | ············<td·align="right"> | 241 | ············<td·align="right"> |
| 242 | ···············(Last·update: | 242 | ···············(Last·update: |
| 243 | ··············· | 243 | ···············7.1.2024) |
| 244 | ··············· | 244 | ··············· |
| 245 | ············</td> | 245 | ············</td> |
| 246 | ·········</tr> | 246 | ·········</tr> |
| 247 | ······</table> | 247 | ······</table> |
| 248 | ···</body> | 248 | ···</body> |
| 249 | </html> | 249 | </html> |
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| 253 | ······<hr> | 253 | ······<hr> |
| 254 | ······<table·class="default"·summary="footer"> | 254 | ······<table·class="default"·summary="footer"> |
| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 219 | ······<hr> | 219 | ······<hr> |
| 220 | ······<table·class="default"·summary="footer"> | 220 | ······<table·class="default"·summary="footer"> |
| 221 | ·········<tr> | 221 | ·········<tr> |
| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 253 | ······<hr> | 253 | ······<hr> |
| 254 | ······<table·class="default"·summary="footer"> | 254 | ······<table·class="default"·summary="footer"> |
| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_C | 27 | ··········o·SCALE_C |
| 28 | ····················SCALE_C {Real} | 28 | ····················SCALE_C {Real} |
| 29 | ····················scales·the·correlation·part·of·the·functional | 29 | ····················scales·the·correlation·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·LAMBDA | 27 | ··········o·LAMBDA |
| 28 | ···················LAMBDA {Real} | 28 | ···················LAMBDA {Real} |
| 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. | 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. |
| 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 31 | ···················real. | 31 | ···················real. |
| 32 | ···················Default·value:·1.00000000E+000 | 32 | ···················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 283 | ······<hr> | 283 | ······<hr> |
| 284 | ······<table·class="default"·summary="footer"> | 284 | ······<table·class="default"·summary="footer"> |
| 285 | ·········<tr> | 285 | ·········<tr> |
| 286 | ············<td·align="left"> | 286 | ············<td·align="left"> |
| 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 288 | ············<td·align="right"> | 288 | ············<td·align="right"> |
| 289 | ···············(Last·update: | 289 | ···············(Last·update: |
| 290 | ··············· | 290 | ···············7.1.2024) |
| 291 | ··············· | 291 | ··············· |
| 292 | ············</td> | 292 | ············</td> |
| 293 | ·········</tr> | 293 | ·········</tr> |
| 294 | ······</table> | 294 | ······</table> |
| 295 | ···</body> | 295 | ···</body> |
| 296 | </html> | 296 | </html> |
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| 47 | ··········o·SCALE_X | 47 | ··········o·SCALE_X |
| 48 | ····················SCALE_X {Real} | 48 | ····················SCALE_X {Real} |
| 49 | ····················scales·the·exchange·part·of·the·functional | 49 | ····················scales·the·exchange·part·of·the·functional |
| 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 51 | ····················one·real. | 51 | ····················one·real. |
| 52 | ····················Default·value:·1.00000000E+000 | 52 | ····················Default·value:·1.00000000E+000 |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 178 | ······<hr> | 178 | ······<hr> |
| 179 | ······<table·class="default"·summary="footer"> | 179 | ······<table·class="default"·summary="footer"> |
| 180 | ·········<tr> | 180 | ·········<tr> |
| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
| 189 | ······</table> | 189 | ······</table> |
| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 26 | ··········o·SCALE_C | 26 | ··········o·SCALE_C |
| 27 | ····················SCALE_C {Real} | 27 | ····················SCALE_C {Real} |
| 28 | ····················scales·the·correlation·part·of·the·functional | 28 | ····················scales·the·correlation·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 149 | ······<hr> | 149 | ······<hr> |
| 150 | ······<table·class="default"·summary="footer"> | 150 | ······<table·class="default"·summary="footer"> |
| 151 | ·········<tr> | 151 | ·········<tr> |
| 152 | ············<td·align="left"> | 152 | ············<td·align="left"> |
| 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 154 | ············<td·align="right"> | 154 | ············<td·align="right"> |
| 155 | ···············(Last·update: | 155 | ···············(Last·update: |
| 156 | ··············· | 156 | ···············7.1.2024) |
| 157 | ··············· | 157 | ··············· |
| 158 | ············</td> | 158 | ············</td> |
| 159 | ·········</tr> | 159 | ·········</tr> |
| 160 | ······</table> | 160 | ······</table> |
| 161 | ···</body> | 161 | ···</body> |
| 162 | </html> | 162 | </html> |
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| 290 | ·········<tr> | 290 | ·········<tr> |
| 291 | ············<td·align="left"> | 291 | ············<td·align="left"> |
| 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 293 | ············<td·align="right"> | 293 | ············<td·align="right"> |
| 294 | ···············(Last·update: | 294 | ···············(Last·update: |
| 295 | ··············· | 295 | ···············7.1.2024) |
| 296 | ··············· | 296 | ··············· |
| 297 | ············</td> | 297 | ············</td> |
| 298 | ·········</tr> | 298 | ·········</tr> |
| 299 | ······</table> | 299 | ······</table> |
| 300 | ···</body> | 300 | ···</body> |
| 301 | </html> | 301 | </html> |
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| 53 | ··········o·SCALE_X | 53 | ··········o·SCALE_X |
| 54 | ····················SCALE_X {Real} | 54 | ····················SCALE_X {Real} |
| 55 | ····················scales·the·exchange·part·of·the·functional | 55 | ····················scales·the·exchange·part·of·the·functional |
| 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ····················one·real. | 57 | ····················one·real. |
| 58 | ····················Default·value:·1.00000000E+000 | 58 | ····················Default·value:·1.00000000E+000 |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 221 | ·········<tr> | 221 | ·········<tr> |
| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 246 | ······<hr> | 246 | ······<hr> |
| 247 | ······<table·class="default"·summary="footer"> | 247 | ······<table·class="default"·summary="footer"> |
| 248 | ·········<tr> | 248 | ·········<tr> |
| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
| 254 | ··············· | 254 | ··············· |
| 255 | ············</td> | 255 | ············</td> |
| 256 | ·········</tr> | 256 | ·········</tr> |
| 257 | ······</table> | 257 | ······</table> |
| 258 | ···</body> | 258 | ···</body> |
| 259 | </html> | 259 | </html> |
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| 40 | ··········o·SCALE | 40 | ··········o·SCALE |
| 41 | ··················SCALE {Real} | 41 | ··················SCALE {Real} |
| 42 | ··················Scaling·of·the·energy·functional | 42 | ··················Scaling·of·the·energy·functional |
| 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 44 | ··················real. | 44 | ··················real. |
| 45 | ··················Default·value:·1.00000000E+000 | 45 | ··················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_C | 41 | ··········o·SCALE_C |
| 42 | ····················SCALE_C {Real} | 42 | ····················SCALE_C {Real} |
| 43 | ····················scales·the·correlation·part·of·the·functional | 43 | ····················scales·the·correlation·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 328 | ·········<tr> | 328 | ·········<tr> |
| 329 | ············<td·align="left"> | 329 | ············<td·align="left"> |
| 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 331 | ············<td·align="right"> | 331 | ············<td·align="right"> |
| 332 | ···············(Last·update: | 332 | ···············(Last·update: |
| 333 | ··············· | 333 | ···············7.1.2024) |
| 334 | ··············· | 334 | ··············· |
| 335 | ············</td> | 335 | ············</td> |
| 336 | ·········</tr> | 336 | ·········</tr> |
| 337 | ······</table> | 337 | ······</table> |
| 338 | ···</body> | 338 | ···</body> |
| 339 | </html> | 339 | </html> |
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| 56 | ··········o·SCALE_X | 56 | ··········o·SCALE_X |
| 57 | ····················SCALE_X {Real} | 57 | ····················SCALE_X {Real} |
| 58 | ····················scales·the·exchange·part·of·the·functional | 58 | ····················scales·the·exchange·part·of·the·functional |
| 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 60 | ····················one·real. | 60 | ····················one·real. |
| 61 | ····················Default·value:·1.00000000E+000 | 61 | ····················Default·value:·1.00000000E+000 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 223 | ·········<tr> | 223 | ·········<tr> |
| 224 | ············<td·align="left"> | 224 | ············<td·align="left"> |
| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
| 228 | ··············· | 228 | ···············7.1.2024) |
| 229 | ··············· | 229 | ··············· |
| 230 | ············</td> | 230 | ············</td> |
| 231 | ·········</tr> | 231 | ·········</tr> |
| 232 | ······</table> | 232 | ······</table> |
| 233 | ···</body> | 233 | ···</body> |
| 234 | </html> | 234 | </html> |
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| 35 | ··········o·SCALE_X | 35 | ··········o·SCALE_X |
| 36 | ····················SCALE_X {Real} | 36 | ····················SCALE_X {Real} |
| 37 | ····················scales·the·exchange·part·of·the·functional | 37 | ····················scales·the·exchange·part·of·the·functional |
| 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 39 | ····················one·real. | 39 | ····················one·real. |
| 40 | ····················Default·value:·1.00000000E+000 | 40 | ····················Default·value:·1.00000000E+000 |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 243 | ······<hr> | 243 | ······<hr> |
| 244 | ······<table·class="default"·summary="footer"> | 244 | ······<table·class="default"·summary="footer"> |
| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 43 | ··········o·SCALE_C | 43 | ··········o·SCALE_C |
| 44 | ····················SCALE_C {Real} | 44 | ····················SCALE_C {Real} |
| 45 | ····················scales·the·correlation·part·of·the·functional | 45 | ····················scales·the·correlation·part·of·the·functional |
| 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 47 | ····················one·real. | 47 | ····················one·real. |
| 48 | ····················Default·value:·1.00000000E+000 | 48 | ····················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 215 | ·········<tr> | 215 | ·········<tr> |
| 216 | ············<td·align="left"> | 216 | ············<td·align="left"> |
| 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
| 221 | ··············· | 221 | ··············· |
| 222 | ············</td> | 222 | ············</td> |
| 223 | ·········</tr> | 223 | ·········</tr> |
| 224 | ······</table> | 224 | ······</table> |
| 225 | ···</body> | 225 | ···</body> |
| 226 | </html> | 226 | </html> |
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| 34 | ···············XA {Real} | 34 | ···············XA {Real} |
| 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, | 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, |
| 36 | ···············just·the·mixing) | 36 | ···············just·the·mixing) |
| 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 38 | ···············real. | 38 | ···············real. |
| 39 | ···············Default·value:·6.66666667E-001 | 39 | ···············Default·value:·6.66666667E-001 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 281 | ·········<tr> | 281 | ·········<tr> |
| 282 | ············<td·align="left"> | 282 | ············<td·align="left"> |
| 283 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 283 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 284 | ············<td·align="right"> | 284 | ············<td·align="right"> |
| 285 | ···············(Last·update: | 285 | ···············(Last·update: |
| 286 | ··············· | 286 | ···············7.1.2024) |
| 287 | ··············· | 287 | ··············· |
| 288 | ············</td> | 288 | ············</td> |
| 289 | ·········</tr> | 289 | ·········</tr> |
| 290 | ······</table> | 290 | ······</table> |
| 291 | ···</body> | 291 | ···</body> |
| 292 | </html> | 292 | </html> |
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| 366 | ·········<tr> | 366 | ·········<tr> |
| 367 | ············<td·align="left"> | 367 | ············<td·align="left"> |
| 368 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 368 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 369 | ············<td·align="right"> | 369 | ············<td·align="right"> |
| 370 | ···············(Last·update: | 370 | ···············(Last·update: |
| 371 | ··············· | 371 | ···············7.1.2024) |
| 372 | ··············· | 372 | ··············· |
| 373 | ············</td> | 373 | ············</td> |
| 374 | ·········</tr> | 374 | ·········</tr> |
| 375 | ······</table> | 375 | ······</table> |
| 376 | ···</body> | 376 | ···</body> |
| 377 | </html> | 377 | </html> |
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| 207 | ·········<tr> | 207 | ·········<tr> |
| 208 | ············<td·align="left"> | 208 | ············<td·align="left"> |
| 209 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 209 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 210 | ············<td·align="right"> | 210 | ············<td·align="right"> |
| 211 | ···············(Last·update: | 211 | ···············(Last·update: |
| 212 | ··············· | 212 | ···············7.1.2024) |
| 213 | ··············· | 213 | ··············· |
| 214 | ············</td> | 214 | ············</td> |
| 215 | ·········</tr> | 215 | ·········</tr> |
| 216 | ······</table> | 216 | ······</table> |
| 217 | ···</body> | 217 | ···</body> |
| 218 | </html> | 218 | </html> |
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| 32 | ··········o·K_RHO | 32 | ··········o·K_RHO |
| 33 | ··················K_RHO {Real} | 33 | ··················K_RHO {Real} |
| 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). | 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). |
| 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ··················real. | 36 | ··················real. |
| 37 | ··················Default·value:·4.20000000E-001 | 37 | ··················Default·value:·4.20000000E-001 |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 184 | ·········<tr> | 184 | ·········<tr> |
| 185 | ············<td·align="left"> | 185 | ············<td·align="left"> |
| 186 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 186 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 187 | ············<td·align="right"> | 187 | ············<td·align="right"> |
| 188 | ···············(Last·update: | 188 | ···············(Last·update: |
| 189 | ··············· | 189 | ···············7.1.2024) |
| 190 | ··············· | 190 | ··············· |
| 191 | ············</td> | 191 | ············</td> |
| 192 | ·········</tr> | 192 | ·········</tr> |
| 193 | ······</table> | 193 | ······</table> |
| 194 | ···</body> | 194 | ···</body> |
| 195 | </html> | 195 | </html> |
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| 32 | ·······················o···SOE | 32 | ·······················o···SOE |
| 33 | ·······························Without·description,·yet. | 33 | ·······························Without·description,·yet. |
| 34 | ·······················o···SUM_EIGENVALUES | 34 | ·······················o···SUM_EIGENVALUES |
| 35 | ·······························Without·description,·yet. | 35 | ·······························Without·description,·yet. |
| 36 | ·······················o···XC_FUNCTIONAL | 36 | ·······················o···XC_FUNCTIONAL |
| 37 | ·······························Without·description,·yet. | 37 | ·······························Without·description,·yet. |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 394 | ·········<tr> | 394 | ·········<tr> |
| 395 | ············<td·align="left"> | 395 | ············<td·align="left"> |
| 396 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 396 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 397 | ············<td·align="right"> | 397 | ············<td·align="right"> |
| 398 | ···············(Last·update: | 398 | ···············(Last·update: |
| 399 | ··············· | 399 | ···············7.1.2024) |
| 400 | ··············· | 400 | ··············· |
| 401 | ············</td> | 401 | ············</td> |
| 402 | ·········</tr> | 402 | ·········</tr> |
| 403 | ······</table> | 403 | ······</table> |
| 404 | ···</body> | 404 | ···</body> |
| 405 | </html> | 405 | </html> |
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| 497 | ············<td·align="left"> | 497 | ············<td·align="left"> |
| 498 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 498 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 499 | ············<td·align="right"> | 499 | ············<td·align="right"> |
| 500 | ···············(Last·update: | 500 | ···············(Last·update: |
| 501 | ··············· | 501 | ···············7.1.2024) |
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| 503 | ············</td> | 503 | ············</td> |
| 504 | ·········</tr> | 504 | ·········</tr> |
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| 506 | ···</body> | 506 | ···</body> |
| 507 | </html> | 507 | </html> |
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| 287 | ············<td·align="left"> | 287 | ············<td·align="left"> |
| 288 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 288 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 289 | ············<td·align="right"> | 289 | ············<td·align="right"> |
| 290 | ···············(Last·update: | 290 | ···············(Last·update: |
| 291 | ··············· | 291 | ···············7.1.2024) |
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| 293 | ············</td> | 293 | ············</td> |
| 294 | ·········</tr> | 294 | ·········</tr> |
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| 296 | ···</body> | 296 | ···</body> |
| 297 | </html> | 297 | </html> |
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| 212 | ············<td·align="left"> | 212 | ············<td·align="left"> |
| 213 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 213 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 214 | ············<td·align="right"> | 214 | ············<td·align="right"> |
| 215 | ···············(Last·update: | 215 | ···············(Last·update: |
| 216 | ··············· | 216 | ···············7.1.2024) |
| 217 | ··············· | 217 | ··············· |
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| 219 | ·········</tr> | 219 | ·········</tr> |
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| 221 | ···</body> | 221 | ···</body> |
| 222 | </html> | 222 | </html> |
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| 34 | ··········o·TEST_REAL | 34 | ··········o·TEST_REAL |
| 35 | ······················TEST_REAL {Real} | 35 | ······················TEST_REAL {Real} |
| 36 | ······················TEST·for·Real | 36 | ······················TEST·for·Real |
| 37 | ······················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ······················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ······················one·real. | 38 | ······················one·real. |
| 39 | ······················Default·value:·1.00000000E+000 | 39 | ······················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 419 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 419 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 420 | ············<td·align="right"> | 420 | ············<td·align="right"> |
| 421 | ···············(Last·update: | 421 | ···············(Last·update: |
| 422 | ··············· | 422 | ···············7.1.2024) |
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| 139 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
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| 620 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 620 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 621 | ············<td·align="right"> | 621 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 543 | ············<td·align="left"> | 543 | ············<td·align="left"> |
| 544 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 544 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 545 | ············<td·align="right"> | 545 | ············<td·align="right"> |
| 546 | ···············(Last·update: | 546 | ···············(Last·update: |
| 547 | ··············· | 547 | ···············7.1.2024) |
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| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
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| 104 | ·········</tr> | 104 | ·········</tr> |
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| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·DFT·/·KG_METHOD·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·DFT·/·KG_METHOD·/·PRINT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·NEIGHBOR_LISTS | 13 | ··········o·NEIGHBOR_LISTS |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 272 | ············<td·align="left"> | 272 | ············<td·align="left"> |
| 273 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 273 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 274 | ············<td·align="right"> | 274 | ············<td·align="right"> |
| 275 | ···············(Last·update: | 275 | ···············(Last·update: |
| 276 | ··············· | 276 | ···············7.1.2024) |
| 277 | ··············· | 277 | ··············· |
| 278 | ············</td> | 278 | ············</td> |
| 279 | ·········</tr> | 279 | ·········</tr> |
| 280 | ······</table> | 280 | ······</table> |
| 281 | ···</body> | 281 | ···</body> |
| 282 | </html> | 282 | </html> |
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| 48 | ··········o·OMEGA | 48 | ··········o·OMEGA |
| 49 | ··················OMEGA {Real} | 49 | ··················OMEGA {Real} |
| 50 | ··················Long-range·parameter | 50 | ··················Long-range·parameter |
| 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 52 | ··················real. | 52 | ··················real. |
| 53 | ··················Default·value:·2.00000000E-001 | 53 | ··················Default·value:·2.00000000E-001 |
| 54 | =============================================================================== | 54 | =============================================================================== |
| 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 56 | page | 56 | page |
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| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
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| 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
| 425 | ··············· | 425 | ···············7.1.2024) |
| 426 | ··············· | 426 | ··············· |
| 427 | ············</td> | 427 | ············</td> |
| 428 | ·········</tr> | 428 | ·········</tr> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
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| 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 430 | ············<td·align="right"> | 430 | ············<td·align="right"> |
| 431 | ···············(Last·update: | 431 | ···············(Last·update: |
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| 434 | ············</td> | 434 | ············</td> |
| 435 | ·········</tr> | 435 | ·········</tr> |
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| 216 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 216 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 217 | ············<td·align="right"> | 217 | ············<td·align="right"> |
| 218 | ···············(Last·update: | 218 | ···············(Last·update: |
| 219 | ··············· | 219 | ···············7.1.2024) |
| 220 | ··············· | 220 | ··············· |
| 221 | ············</td> | 221 | ············</td> |
| 222 | ·········</tr> | 222 | ·········</tr> |
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| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
| 301 | ···············(Last·update: | 301 | ···············(Last·update: |
| 302 | ··············· | 302 | ···············7.1.2024) |
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| 304 | ············</td> | 304 | ············</td> |
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| 149 | ············<td·align="left"> | 149 | ············<td·align="left"> |
| 150 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 150 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 151 | ············<td·align="right"> | 151 | ············<td·align="right"> |
| 152 | ···············(Last·update: | 152 | ···············(Last·update: |
| 153 | ··············· | 153 | ···············7.1.2024) |
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| 155 | ············</td> | 155 | ············</td> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 750 | ···</body> | 750 | ···</body> |
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| 380 | ······<hr> | 380 | ······<hr> |
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| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
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| 389 | ············</td> | 389 | ············</td> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
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| 552 | ······<hr> | 552 | ······<hr> |
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| 554 | ·········<tr> | 554 | ·········<tr> |
| 555 | ············<td·align="left"> | 555 | ············<td·align="left"> |
| 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
| 558 | ···············(Last·update: | 558 | ···············(Last·update: |
| 559 | ··············· | 559 | ···············7.1.2024) |
| 560 | ··············· | 560 | ··············· |
| 561 | ············</td> | 561 | ············</td> |
| 562 | ·········</tr> | 562 | ·········</tr> |
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| 564 | ···</body> | 564 | ···</body> |
| 565 | </html> | 565 | </html> |
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| 738 | ······<hr> | 738 | ······<hr> |
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| 740 | ·········<tr> | 740 | ·········<tr> |
| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
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| 750 | ···</body> | 750 | ···</body> |
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| 421 | ······<hr> | 421 | ······<hr> |
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| 423 | ·········<tr> | 423 | ·········<tr> |
| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
| 429 | ··············· | 429 | ··············· |
| 430 | ············</td> | 430 | ············</td> |
| 431 | ·········</tr> | 431 | ·········</tr> |
| 432 | ······</table> | 432 | ······</table> |
| 433 | ···</body> | 433 | ···</body> |
| 434 | </html> | 434 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 741 | ·········<tr> | 741 | ·········<tr> |
| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
| 749 | ·········</tr> | 749 | ·········</tr> |
| 750 | ······</table> | 750 | ······</table> |
| 751 | ···</body> | 751 | ···</body> |
| 752 | </html> | 752 | </html> |
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| 419 | ·········<tr> | 419 | ·········<tr> |
| 420 | ············<td·align="left"> | 420 | ············<td·align="left"> |
| 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
| 424 | ··············· | 424 | ···············7.1.2024) |
| 425 | ··············· | 425 | ··············· |
| 426 | ············</td> | 426 | ············</td> |
| 427 | ·········</tr> | 427 | ·········</tr> |
| 428 | ······</table> | 428 | ······</table> |
| 429 | ···</body> | 429 | ···</body> |
| 430 | </html> | 430 | </html> |
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| 749 | ············<td·align="left"> | 749 | ············<td·align="left"> |
| 750 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 750 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 751 | ············<td·align="right"> | 751 | ············<td·align="right"> |
| 752 | ···············(Last·update: | 752 | ···············(Last·update: |
| 753 | ··············· | 753 | ···············7.1.2024) |
| 754 | ··············· | 754 | ··············· |
| 755 | ············</td> | 755 | ············</td> |
| 756 | ·········</tr> | 756 | ·········</tr> |
| 757 | ······</table> | 757 | ······</table> |
| 758 | ···</body> | 758 | ···</body> |
| 759 | </html> | 759 | </html> |
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| 461 | ······<hr> | 461 | ······<hr> |
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| 463 | ·········<tr> | 463 | ·········<tr> |
| 464 | ············<td·align="left"> | 464 | ············<td·align="left"> |
| 465 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 465 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 466 | ············<td·align="right"> | 466 | ············<td·align="right"> |
| 467 | ···············(Last·update: | 467 | ···············(Last·update: |
| 468 | ··············· | 468 | ···············7.1.2024) |
| 469 | ··············· | 469 | ··············· |
| 470 | ············</td> | 470 | ············</td> |
| 471 | ·········</tr> | 471 | ·········</tr> |
| 472 | ······</table> | 472 | ······</table> |
| 473 | ···</body> | 473 | ···</body> |
| 474 | </html> | 474 | </html> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
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| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 389 | ············<td·align="left"> | 389 | ············<td·align="left"> |
| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 391 | ············<td·align="right"> | 391 | ············<td·align="right"> |
| 392 | ···············(Last·update: | 392 | ···············(Last·update: |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 533 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 533 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 538 | ············</td> | 538 | ············</td> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 457 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
| 459 | ···············(Last·update: | 459 | ···············(Last·update: |
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| 111 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 111 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 113 | ···············(Last·update: | 113 | ···············(Last·update: |
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| 120 | </html> | 120 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1002 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1002 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 182 | ············<td·align="right"> | 182 | ············<td·align="right"> |
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| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
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| 43 | ··········o·MIN | 43 | ··········o·MIN |
| 44 | ················MIN {Real} | 44 | ················MIN {Real} |
| 45 | ················Initial·guess·of·lower·bound·for·cutoff. | 45 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ················real. | 47 | ················real. |
| 48 | ················Default·value:·1.00000000E+001 | 48 | ················Default·value:·1.00000000E+001 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
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| 44 | ·······················o···MP2_GPW | 44 | ·······················o···MP2_GPW |
| 45 | ·······························Use·the·GPW·approach·to·MP2. | 45 | ·······························Use·the·GPW·approach·to·MP2. |
| 46 | ·······················o···NONE | 46 | ·······················o···NONE |
| 47 | ·······························Skip·MP2·calculation. | 47 | ·······························Skip·MP2·calculation. |
| 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] | 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] |
| 49 | ···················[DelBen2013] | 49 | ···················[DelBen2013] |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 432 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
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| 1038 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1038 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1039 | ············<td·align="right"> | 1039 | ············<td·align="right"> |
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| 1041 | ··············· | 1041 | ···············7.1.2024) |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
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| 392 | ··············· | 392 | ···············7.1.2024) |
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| 394 | ············</td> | 394 | ············</td> |
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| 423 | ············<td·align="left"> | 423 | ············<td·align="left"> |
| 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 425 | ············<td·align="right"> | 425 | ············<td·align="right"> |
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| 427 | ··············· | 427 | ···············7.1.2024) |
| 428 | ··············· | 428 | ··············· |
| 429 | ············</td> | 429 | ············</td> |
| 430 | ·········</tr> | 430 | ·········</tr> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
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| 429 | ·········<tr> | 429 | ·········<tr> |
| 430 | ············<td·align="left"> | 430 | ············<td·align="left"> |
| 431 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 431 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 432 | ············<td·align="right"> | 432 | ············<td·align="right"> |
| 433 | ···············(Last·update: | 433 | ···············(Last·update: |
| 434 | ··············· | 434 | ···············7.1.2024) |
| 435 | ··············· | 435 | ··············· |
| 436 | ············</td> | 436 | ············</td> |
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| 217 | ············<td·align="left"> | 217 | ············<td·align="left"> |
| 218 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 218 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
| 221 | ··············· | 221 | ···············7.1.2024) |
| 222 | ··············· | 222 | ··············· |
| 223 | ············</td> | 223 | ············</td> |
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| 300 | ············<td·align="left"> | 300 | ············<td·align="left"> |
| 301 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 301 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 302 | ············<td·align="right"> | 302 | ············<td·align="right"> |
| 303 | ···············(Last·update: | 303 | ···············(Last·update: |
| 304 | ··············· | 304 | ···············7.1.2024) |
| 305 | ··············· | 305 | ··············· |
| 306 | ············</td> | 306 | ············</td> |
| 307 | ·········</tr> | 307 | ·········</tr> |
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| 309 | ···</body> | 309 | ···</body> |
| 310 | </html> | 310 | </html> |
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| 148 | ······<hr> | 148 | ······<hr> |
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| 150 | ·········<tr> | 150 | ·········<tr> |
| 151 | ············<td·align="left"> | 151 | ············<td·align="left"> |
| 152 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 152 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 153 | ············<td·align="right"> | 153 | ············<td·align="right"> |
| 154 | ···············(Last·update: | 154 | ···············(Last·update: |
| 155 | ··············· | 155 | ···············7.1.2024) |
| 156 | ··············· | 156 | ··············· |
| 157 | ············</td> | 157 | ············</td> |
| 158 | ·········</tr> | 158 | ·········</tr> |
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| 160 | ···</body> | 160 | ···</body> |
| 161 | </html> | 161 | </html> |
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| 740 | ······<hr> | 740 | ······<hr> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
| 753 | </html> | 753 | </html> |
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| 382 | ······<hr> | 382 | ······<hr> |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
| 393 | ······</table> | 393 | ······</table> |
| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 742 | ······<hr> | 742 | ······<hr> |
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| 744 | ·········<tr> | 744 | ·········<tr> |
| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
| 751 | ············</td> | 751 | ············</td> |
| 752 | ·········</tr> | 752 | ·········</tr> |
| 753 | ······</table> | 753 | ······</table> |
| 754 | ···</body> | 754 | ···</body> |
| 755 | </html> | 755 | </html> |
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| 554 | ······<hr> | 554 | ······<hr> |
| 555 | ······<table·class="default"·summary="footer"> | 555 | ······<table·class="default"·summary="footer"> |
| 556 | ·········<tr> | 556 | ·········<tr> |
| 557 | ············<td·align="left"> | 557 | ············<td·align="left"> |
| 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 559 | ············<td·align="right"> | 559 | ············<td·align="right"> |
| 560 | ···············(Last·update: | 560 | ···············(Last·update: |
| 561 | ··············· | 561 | ···············7.1.2024) |
| 562 | ··············· | 562 | ··············· |
| 563 | ············</td> | 563 | ············</td> |
| 564 | ·········</tr> | 564 | ·········</tr> |
| 565 | ······</table> | 565 | ······</table> |
| 566 | ···</body> | 566 | ···</body> |
| 567 | </html> | 567 | </html> |
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| 742 | ······<hr> | 742 | ······<hr> |
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| 744 | ·········<tr> | 744 | ·········<tr> |
| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
| 751 | ············</td> | 751 | ············</td> |
| 752 | ·········</tr> | 752 | ·········</tr> |
| 753 | ······</table> | 753 | ······</table> |
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| 426 | ············<td·align="left"> | 426 | ············<td·align="left"> |
| 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 428 | ············<td·align="right"> | 428 | ············<td·align="right"> |
| 429 | ···············(Last·update: | 429 | ···············(Last·update: |
| 430 | ··············· | 430 | ···············7.1.2024) |
| 431 | ··············· | 431 | ··············· |
| 432 | ············</td> | 432 | ············</td> |
| 433 | ·········</tr> | 433 | ·········</tr> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
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| 754 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 754 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 467 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 467 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 468 | ············<td·align="right"> | 468 | ············<td·align="right"> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
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| 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 393 | ············<td·align="right"> | 393 | ············<td·align="right"> |
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| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
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| 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 559 | ············<td·align="right"> | 559 | ············<td·align="right"> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 682 | ············<td·align="right"> | 682 | ············<td·align="right"> |
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| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
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| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
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| 754 | ······</table> | 754 | ······</table> |
| 755 | ···</body> | 755 | ···</body> |
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| 422 | ············<td·align="left"> | 422 | ············<td·align="left"> |
| 423 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 423 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 424 | ············<td·align="right"> | 424 | ············<td·align="right"> |
| 425 | ···············(Last·update: | 425 | ···············(Last·update: |
| 426 | ··············· | 426 | ···············7.1.2024) |
| 427 | ··············· | 427 | ··············· |
| 428 | ············</td> | 428 | ············</td> |
| 429 | ·········</tr> | 429 | ·········</tr> |
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| 431 | ···</body> | 431 | ···</body> |
| 432 | </html> | 432 | </html> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 455 | ······<hr> | 455 | ······<hr> |
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| 457 | ·········<tr> | 457 | ·········<tr> |
| 458 | ············<td·align="left"> | 458 | ············<td·align="left"> |
| 459 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 459 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 460 | ············<td·align="right"> | 460 | ············<td·align="right"> |
| 461 | ···············(Last·update: | 461 | ···············(Last·update: |
| 462 | ··············· | 462 | ···············7.1.2024) |
| 463 | ··············· | 463 | ··············· |
| 464 | ············</td> | 464 | ············</td> |
| 465 | ·········</tr> | 465 | ·········</tr> |
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| 467 | ···</body> | 467 | ···</body> |
| 468 | </html> | 468 | </html> |
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| 109 | ······<hr> | 109 | ······<hr> |
| 110 | ······<table·class="default"·summary="footer"> | 110 | ······<table·class="default"·summary="footer"> |
| 111 | ·········<tr> | 111 | ·········<tr> |
| 112 | ············<td·align="left"> | 112 | ············<td·align="left"> |
| 113 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 113 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 114 | ············<td·align="right"> | 114 | ············<td·align="right"> |
| 115 | ···············(Last·update: | 115 | ···············(Last·update: |
| 116 | ··············· | 116 | ···············7.1.2024) |
| 117 | ··············· | 117 | ··············· |
| 118 | ············</td> | 118 | ············</td> |
| 119 | ·········</tr> | 119 | ·········</tr> |
| 120 | ······</table> | 120 | ······</table> |
| 121 | ···</body> | 121 | ···</body> |
| 122 | </html> | 122 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1000 | ······<hr> | 1000 | ······<hr> |
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| 1002 | ·········<tr> | 1002 | ·········<tr> |
| 1003 | ············<td·align="left"> | 1003 | ············<td·align="left"> |
| 1004 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1004 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1005 | ············<td·align="right"> | 1005 | ············<td·align="right"> |
| 1006 | ···············(Last·update: | 1006 | ···············(Last·update: |
| 1007 | ··············· | 1007 | ···············7.1.2024) |
| 1008 | ··············· | 1008 | ··············· |
| 1009 | ············</td> | 1009 | ············</td> |
| 1010 | ·········</tr> | 1010 | ·········</tr> |
| 1011 | ······</table> | 1011 | ······</table> |
| 1012 | ···</body> | 1012 | ···</body> |
| 1013 | </html> | 1013 | </html> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
| 748 | ·········</tr> | 748 | ·········</tr> |
| 749 | ······</table> | 749 | ······</table> |
| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 386 | ······<hr> | 386 | ······<hr> |
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| 388 | ·········<tr> | 388 | ·········<tr> |
| 389 | ············<td·align="left"> | 389 | ············<td·align="left"> |
| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 391 | ············<td·align="right"> | 391 | ············<td·align="right"> |
| 392 | ···············(Last·update: | 392 | ···············(Last·update: |
| 393 | ··············· | 393 | ···············7.1.2024) |
| 394 | ··············· | 394 | ··············· |
| 395 | ············</td> | 395 | ············</td> |
| 396 | ·········</tr> | 396 | ·········</tr> |
| 397 | ······</table> | 397 | ······</table> |
| 398 | ···</body> | 398 | ···</body> |
| 399 | </html> | 399 | </html> |
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| 924 | ·········<tr> | 924 | ·········<tr> |
| 925 | ············<td·align="left"> | 925 | ············<td·align="left"> |
| 926 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 926 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 927 | ············<td·align="right"> | 927 | ············<td·align="right"> |
| 928 | ···············(Last·update: | 928 | ···············(Last·update: |
| 929 | ··············· | 929 | ···············7.1.2024) |
| 930 | ··············· | 930 | ··············· |
| 931 | ············</td> | 931 | ············</td> |
| 932 | ·········</tr> | 932 | ·········</tr> |
| 933 | ······</table> | 933 | ······</table> |
| 934 | ···</body> | 934 | ···</body> |
| 935 | </html> | 935 | </html> |
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| 290 | ······<hr> | 290 | ······<hr> |
| 291 | ······<table·class="default"·summary="footer"> | 291 | ······<table·class="default"·summary="footer"> |
| 292 | ·········<tr> | 292 | ·········<tr> |
| 293 | ············<td·align="left"> | 293 | ············<td·align="left"> |
| 294 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 294 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 295 | ············<td·align="right"> | 295 | ············<td·align="right"> |
| 296 | ···············(Last·update: | 296 | ···············(Last·update: |
| 297 | ··············· | 297 | ···············7.1.2024) |
| 298 | ··············· | 298 | ··············· |
| 299 | ············</td> | 299 | ············</td> |
| 300 | ·········</tr> | 300 | ·········</tr> |
| 301 | ······</table> | 301 | ······</table> |
| 302 | ···</body> | 302 | ···</body> |
| 303 | </html> | 303 | </html> |
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| 263 | ······<hr> | 263 | ······<hr> |
| 264 | ······<table·class="default"·summary="footer"> | 264 | ······<table·class="default"·summary="footer"> |
| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 108 | ······<hr> | 108 | ······<hr> |
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| 110 | ·········<tr> | 110 | ·········<tr> |
| 111 | ············<td·align="left"> | 111 | ············<td·align="left"> |
| 112 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 112 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 113 | ············<td·align="right"> | 113 | ············<td·align="right"> |
| 114 | ···············(Last·update: | 114 | ···············(Last·update: |
| 115 | ··············· | 115 | ···············7.1.2024) |
| 116 | ··············· | 116 | ··············· |
| 117 | ············</td> | 117 | ············</td> |
| 118 | ·········</tr> | 118 | ·········</tr> |
| 119 | ······</table> | 119 | ······</table> |
| 120 | ···</body> | 120 | ···</body> |
| 121 | </html> | 121 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] | 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 518 | ·········<tr> | 518 | ·········<tr> |
| 519 | ············<td·align="left"> | 519 | ············<td·align="left"> |
| 520 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 520 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 521 | ············<td·align="right"> | 521 | ············<td·align="right"> |
| 522 | ···············(Last·update: | 522 | ···············(Last·update: |
| 523 | ··············· | 523 | ···············7.1.2024) |
| 524 | ··············· | 524 | ··············· |
| 525 | ············</td> | 525 | ············</td> |
| 526 | ·········</tr> | 526 | ·········</tr> |
| 527 | ······</table> | 527 | ······</table> |
| 528 | ···</body> | 528 | ···</body> |
| 529 | </html> | 529 | </html> |
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| 239 | ·········<tr> | 239 | ·········<tr> |
| 240 | ············<td·align="left"> | 240 | ············<td·align="left"> |
| 241 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 241 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 242 | ············<td·align="right"> | 242 | ············<td·align="right"> |
| 243 | ···············(Last·update: | 243 | ···············(Last·update: |
| 244 | ··············· | 244 | ···············7.1.2024) |
| 245 | ··············· | 245 | ··············· |
| 246 | ············</td> | 246 | ············</td> |
| 247 | ·········</tr> | 247 | ·········</tr> |
| 248 | ······</table> | 248 | ······</table> |
| 249 | ···</body> | 249 | ···</body> |
| 250 | </html> | 250 | </html> |
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| 277 | ·········<tr> | 277 | ·········<tr> |
| 278 | ············<td·align="left"> | 278 | ············<td·align="left"> |
| 279 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 279 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 280 | ············<td·align="right"> | 280 | ············<td·align="right"> |
| 281 | ···············(Last·update: | 281 | ···············(Last·update: |
| 282 | ··············· | 282 | ···············7.1.2024) |
| 283 | ··············· | 283 | ··············· |
| 284 | ············</td> | 284 | ············</td> |
| 285 | ·········</tr> | 285 | ·········</tr> |
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| 287 | ···</body> | 287 | ···</body> |
| 288 | </html> | 288 | </html> |
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| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
| 228 | ··············· | 228 | ···············7.1.2024) |
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| 234 | </html> | 234 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
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| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 310 | ············<td·align="left"> | 310 | ············<td·align="left"> |
| 311 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 311 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 312 | ············<td·align="right"> | 312 | ············<td·align="right"> |
| 313 | ···············(Last·update: | 313 | ···············(Last·update: |
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| 261 | ············<td·align="left"> | 261 | ············<td·align="left"> |
| 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 263 | ············<td·align="right"> | 263 | ············<td·align="right"> |
| 264 | ···············(Last·update: | 264 | ···············(Last·update: |
| 265 | ··············· | 265 | ···············7.1.2024) |
| 266 | ··············· | 266 | ··············· |
| 267 | ············</td> | 267 | ············</td> |
| 268 | ·········</tr> | 268 | ·········</tr> |
| 269 | ······</table> | 269 | ······</table> |
| 270 | ···</body> | 270 | ···</body> |
| 271 | </html> | 271 | </html> |
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| 45 | ··········o·SCALE_X | 45 | ··········o·SCALE_X |
| 46 | ····················SCALE_X {Real} | 46 | ····················SCALE_X {Real} |
| 47 | ····················scales·the·exchange·part·of·the·functional | 47 | ····················scales·the·exchange·part·of·the·functional |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·real. | 49 | ····················one·real. |
| 50 | ····················Default·value:·1.00000000E+000 | 50 | ····················Default·value:·1.00000000E+000 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
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| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
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| 150 | ············</td> | 150 | ············</td> |
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| 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
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| 263 | ············</td> | 263 | ············</td> |
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| 267 | </html> | 267 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 230 | ············<td·align="left"> | 230 | ············<td·align="left"> |
| 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 232 | ············<td·align="right"> | 232 | ············<td·align="right"> |
| 233 | ···············(Last·update: | 233 | ···············(Last·update: |
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| 236 | ············</td> | 236 | ············</td> |
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| 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 241 | ············<td·align="right"> | 241 | ············<td·align="right"> |
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| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 219 | ······<hr> | 219 | ······<hr> |
| 220 | ······<table·class="default"·summary="footer"> | 220 | ······<table·class="default"·summary="footer"> |
| 221 | ·········<tr> | 221 | ·········<tr> |
| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 253 | ······<hr> | 253 | ······<hr> |
| 254 | ······<table·class="default"·summary="footer"> | 254 | ······<table·class="default"·summary="footer"> |
| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_C | 27 | ··········o·SCALE_C |
| 28 | ····················SCALE_C {Real} | 28 | ····················SCALE_C {Real} |
| 29 | ····················scales·the·correlation·part·of·the·functional | 29 | ····················scales·the·correlation·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·LAMBDA | 27 | ··········o·LAMBDA |
| 28 | ···················LAMBDA {Real} | 28 | ···················LAMBDA {Real} |
| 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. | 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. |
| 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 31 | ···················real. | 31 | ···················real. |
| 32 | ···················Default·value:·1.00000000E+000 | 32 | ···················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 283 | ······<hr> | 283 | ······<hr> |
| 284 | ······<table·class="default"·summary="footer"> | 284 | ······<table·class="default"·summary="footer"> |
| 285 | ·········<tr> | 285 | ·········<tr> |
| 286 | ············<td·align="left"> | 286 | ············<td·align="left"> |
| 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 288 | ············<td·align="right"> | 288 | ············<td·align="right"> |
| 289 | ···············(Last·update: | 289 | ···············(Last·update: |
| 290 | ··············· | 290 | ···············7.1.2024) |
| 291 | ··············· | 291 | ··············· |
| 292 | ············</td> | 292 | ············</td> |
| 293 | ·········</tr> | 293 | ·········</tr> |
| 294 | ······</table> | 294 | ······</table> |
| 295 | ···</body> | 295 | ···</body> |
| 296 | </html> | 296 | </html> |
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| 47 | ··········o·SCALE_X | 47 | ··········o·SCALE_X |
| 48 | ····················SCALE_X {Real} | 48 | ····················SCALE_X {Real} |
| 49 | ····················scales·the·exchange·part·of·the·functional | 49 | ····················scales·the·exchange·part·of·the·functional |
| 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 51 | ····················one·real. | 51 | ····················one·real. |
| 52 | ····················Default·value:·1.00000000E+000 | 52 | ····················Default·value:·1.00000000E+000 |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 178 | ······<hr> | 178 | ······<hr> |
| 179 | ······<table·class="default"·summary="footer"> | 179 | ······<table·class="default"·summary="footer"> |
| 180 | ·········<tr> | 180 | ·········<tr> |
| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
| 189 | ······</table> | 189 | ······</table> |
| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 26 | ··········o·SCALE_C | 26 | ··········o·SCALE_C |
| 27 | ····················SCALE_C {Real} | 27 | ····················SCALE_C {Real} |
| 28 | ····················scales·the·correlation·part·of·the·functional | 28 | ····················scales·the·correlation·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 149 | ······<hr> | 149 | ······<hr> |
| 150 | ······<table·class="default"·summary="footer"> | 150 | ······<table·class="default"·summary="footer"> |
| 151 | ·········<tr> | 151 | ·········<tr> |
| 152 | ············<td·align="left"> | 152 | ············<td·align="left"> |
| 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 154 | ············<td·align="right"> | 154 | ············<td·align="right"> |
| 155 | ···············(Last·update: | 155 | ···············(Last·update: |
| 156 | ··············· | 156 | ···············7.1.2024) |
| 157 | ··············· | 157 | ··············· |
| 158 | ············</td> | 158 | ············</td> |
| 159 | ·········</tr> | 159 | ·········</tr> |
| 160 | ······</table> | 160 | ······</table> |
| 161 | ···</body> | 161 | ···</body> |
| 162 | </html> | 162 | </html> |
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| 288 | ······<hr> | 288 | ······<hr> |
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| 290 | ·········<tr> | 290 | ·········<tr> |
| 291 | ············<td·align="left"> | 291 | ············<td·align="left"> |
| 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 293 | ············<td·align="right"> | 293 | ············<td·align="right"> |
| 294 | ···············(Last·update: | 294 | ···············(Last·update: |
| 295 | ··············· | 295 | ···············7.1.2024) |
| 296 | ··············· | 296 | ··············· |
| 297 | ············</td> | 297 | ············</td> |
| 298 | ·········</tr> | 298 | ·········</tr> |
| 299 | ······</table> | 299 | ······</table> |
| 300 | ···</body> | 300 | ···</body> |
| 301 | </html> | 301 | </html> |
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| 53 | ··········o·SCALE_X | 53 | ··········o·SCALE_X |
| 54 | ····················SCALE_X {Real} | 54 | ····················SCALE_X {Real} |
| 55 | ····················scales·the·exchange·part·of·the·functional | 55 | ····················scales·the·exchange·part·of·the·functional |
| 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ····················one·real. | 57 | ····················one·real. |
| 58 | ····················Default·value:·1.00000000E+000 | 58 | ····················Default·value:·1.00000000E+000 |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 219 | ······<hr> | 219 | ······<hr> |
| 220 | ······<table·class="default"·summary="footer"> | 220 | ······<table·class="default"·summary="footer"> |
| 221 | ·········<tr> | 221 | ·········<tr> |
| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 246 | ······<hr> | 246 | ······<hr> |
| 247 | ······<table·class="default"·summary="footer"> | 247 | ······<table·class="default"·summary="footer"> |
| 248 | ·········<tr> | 248 | ·········<tr> |
| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
| 254 | ··············· | 254 | ··············· |
| 255 | ············</td> | 255 | ············</td> |
| 256 | ·········</tr> | 256 | ·········</tr> |
| 257 | ······</table> | 257 | ······</table> |
| 258 | ···</body> | 258 | ···</body> |
| 259 | </html> | 259 | </html> |
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| 40 | ··········o·SCALE | 40 | ··········o·SCALE |
| 41 | ··················SCALE {Real} | 41 | ··················SCALE {Real} |
| 42 | ··················Scaling·of·the·energy·functional | 42 | ··················Scaling·of·the·energy·functional |
| 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 44 | ··················real. | 44 | ··················real. |
| 45 | ··················Default·value:·1.00000000E+000 | 45 | ··················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 256 | ······<hr> | 256 | ······<hr> |
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| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_C | 41 | ··········o·SCALE_C |
| 42 | ····················SCALE_C {Real} | 42 | ····················SCALE_C {Real} |
| 43 | ····················scales·the·correlation·part·of·the·functional | 43 | ····················scales·the·correlation·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 326 | ······<hr> | 326 | ······<hr> |
| 327 | ······<table·class="default"·summary="footer"> | 327 | ······<table·class="default"·summary="footer"> |
| 328 | ·········<tr> | 328 | ·········<tr> |
| 329 | ············<td·align="left"> | 329 | ············<td·align="left"> |
| 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 331 | ············<td·align="right"> | 331 | ············<td·align="right"> |
| 332 | ···············(Last·update: | 332 | ···············(Last·update: |
| 333 | ··············· | 333 | ···············7.1.2024) |
| 334 | ··············· | 334 | ··············· |
| 335 | ············</td> | 335 | ············</td> |
| 336 | ·········</tr> | 336 | ·········</tr> |
| 337 | ······</table> | 337 | ······</table> |
| 338 | ···</body> | 338 | ···</body> |
| 339 | </html> | 339 | </html> |
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| 56 | ··········o·SCALE_X | 56 | ··········o·SCALE_X |
| 57 | ····················SCALE_X {Real} | 57 | ····················SCALE_X {Real} |
| 58 | ····················scales·the·exchange·part·of·the·functional | 58 | ····················scales·the·exchange·part·of·the·functional |
| 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 60 | ····················one·real. | 60 | ····················one·real. |
| 61 | ····················Default·value:·1.00000000E+000 | 61 | ····················Default·value:·1.00000000E+000 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 141 | ······<hr> | 141 | ······<hr> |
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| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 223 | ·········<tr> | 223 | ·········<tr> |
| 224 | ············<td·align="left"> | 224 | ············<td·align="left"> |
| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
| 228 | ··············· | 228 | ···············7.1.2024) |
| 229 | ··············· | 229 | ··············· |
| 230 | ············</td> | 230 | ············</td> |
| 231 | ·········</tr> | 231 | ·········</tr> |
| 232 | ······</table> | 232 | ······</table> |
| 233 | ···</body> | 233 | ···</body> |
| 234 | </html> | 234 | </html> |
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| 35 | ··········o·SCALE_X | 35 | ··········o·SCALE_X |
| 36 | ····················SCALE_X {Real} | 36 | ····················SCALE_X {Real} |
| 37 | ····················scales·the·exchange·part·of·the·functional | 37 | ····················scales·the·exchange·part·of·the·functional |
| 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 39 | ····················one·real. | 39 | ····················one·real. |
| 40 | ····················Default·value:·1.00000000E+000 | 40 | ····················Default·value:·1.00000000E+000 |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 43 | ··········o·SCALE_C | 43 | ··········o·SCALE_C |
| 44 | ····················SCALE_C {Real} | 44 | ····················SCALE_C {Real} |
| 45 | ····················scales·the·correlation·part·of·the·functional | 45 | ····················scales·the·correlation·part·of·the·functional |
| 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 47 | ····················one·real. | 47 | ····················one·real. |
| 48 | ····················Default·value:·1.00000000E+000 | 48 | ····················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 215 | ·········<tr> | 215 | ·········<tr> |
| 216 | ············<td·align="left"> | 216 | ············<td·align="left"> |
| 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
| 221 | ··············· | 221 | ··············· |
| 222 | ············</td> | 222 | ············</td> |
| 223 | ·········</tr> | 223 | ·········</tr> |
| 224 | ······</table> | 224 | ······</table> |
| 225 | ···</body> | 225 | ···</body> |
| 226 | </html> | 226 | </html> |
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| 34 | ···············XA {Real} | 34 | ···············XA {Real} |
| 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, | 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, |
| 36 | ···············just·the·mixing) | 36 | ···············just·the·mixing) |
| 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 38 | ···············real. | 38 | ···············real. |
| 39 | ···············Default·value:·6.66666667E-001 | 39 | ···············Default·value:·6.66666667E-001 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
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| 264 | ··············· | 264 | ··············· |
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| 269 | </html> | 269 | </html> |
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| 282 | ············<td·align="left"> | 282 | ············<td·align="left"> |
| 283 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 283 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 284 | ············<td·align="right"> | 284 | ············<td·align="right"> |
| 285 | ···············(Last·update: | 285 | ···············(Last·update: |
| 286 | ··············· | 286 | ···············7.1.2024) |
| 287 | ··············· | 287 | ··············· |
| 288 | ············</td> | 288 | ············</td> |
| 289 | ·········</tr> | 289 | ·········</tr> |
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| 367 | ············<td·align="left"> | 367 | ············<td·align="left"> |
| 368 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 368 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 369 | ············<td·align="right"> | 369 | ············<td·align="right"> |
| 370 | ···············(Last·update: | 370 | ···············(Last·update: |
| 371 | ··············· | 371 | ···············7.1.2024) |
| 372 | ··············· | 372 | ··············· |
| 373 | ············</td> | 373 | ············</td> |
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| 208 | ············<td·align="left"> | 208 | ············<td·align="left"> |
| 209 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 209 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 210 | ············<td·align="right"> | 210 | ············<td·align="right"> |
| 211 | ···············(Last·update: | 211 | ···············(Last·update: |
| 212 | ··············· | 212 | ···············7.1.2024) |
| 213 | ··············· | 213 | ··············· |
| 214 | ············</td> | 214 | ············</td> |
| 215 | ·········</tr> | 215 | ·········</tr> |
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| 217 | ···</body> | 217 | ···</body> |
| 218 | </html> | 218 | </html> |
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| 32 | ··········o·K_RHO | 32 | ··········o·K_RHO |
| 33 | ··················K_RHO {Real} | 33 | ··················K_RHO {Real} |
| 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). | 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). |
| 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ··················real. | 36 | ··················real. |
| 37 | ··················Default·value:·4.20000000E-001 | 37 | ··················Default·value:·4.20000000E-001 |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 184 | ·········<tr> | 184 | ·········<tr> |
| 185 | ············<td·align="left"> | 185 | ············<td·align="left"> |
| 186 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 186 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 187 | ············<td·align="right"> | 187 | ············<td·align="right"> |
| 188 | ···············(Last·update: | 188 | ···············(Last·update: |
| 189 | ··············· | 189 | ···············7.1.2024) |
| 190 | ··············· | 190 | ··············· |
| 191 | ············</td> | 191 | ············</td> |
| 192 | ·········</tr> | 192 | ·········</tr> |
| 193 | ······</table> | 193 | ······</table> |
| 194 | ···</body> | 194 | ···</body> |
| 195 | </html> | 195 | </html> |
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| 32 | ·······················o···SOE | 32 | ·······················o···SOE |
| 33 | ·······························Without·description,·yet. | 33 | ·······························Without·description,·yet. |
| 34 | ·······················o···SUM_EIGENVALUES | 34 | ·······················o···SUM_EIGENVALUES |
| 35 | ·······························Without·description,·yet. | 35 | ·······························Without·description,·yet. |
| 36 | ·······················o···XC_FUNCTIONAL | 36 | ·······················o···XC_FUNCTIONAL |
| 37 | ·······························Without·description,·yet. | 37 | ·······························Without·description,·yet. |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 394 | ·········<tr> | 394 | ·········<tr> |
| 395 | ············<td·align="left"> | 395 | ············<td·align="left"> |
| 396 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 396 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 397 | ············<td·align="right"> | 397 | ············<td·align="right"> |
| 398 | ···············(Last·update: | 398 | ···············(Last·update: |
| 399 | ··············· | 399 | ···············7.1.2024) |
| 400 | ··············· | 400 | ··············· |
| 401 | ············</td> | 401 | ············</td> |
| 402 | ·········</tr> | 402 | ·········</tr> |
| 403 | ······</table> | 403 | ······</table> |
| 404 | ···</body> | 404 | ···</body> |
| 405 | </html> | 405 | </html> |
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| 270 | ············<td·align="left"> | 270 | ············<td·align="left"> |
| 271 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 271 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 272 | ············<td·align="right"> | 272 | ············<td·align="right"> |
| 273 | ···············(Last·update: | 273 | ···············(Last·update: |
| 274 | ··············· | 274 | ···············7.1.2024) |
| 275 | ··············· | 275 | ··············· |
| 276 | ············</td> | 276 | ············</td> |
| 277 | ·········</tr> | 277 | ·········</tr> |
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| 279 | ···</body> | 279 | ···</body> |
| 280 | </html> | 280 | </html> |
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| 458 | ·········<tr> | 458 | ·········<tr> |
| 459 | ············<td·align="left"> | 459 | ············<td·align="left"> |
| 460 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 460 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 461 | ············<td·align="right"> | 461 | ············<td·align="right"> |
| 462 | ···············(Last·update: | 462 | ···············(Last·update: |
| 463 | ··············· | 463 | ···············7.1.2024) |
| 464 | ··············· | 464 | ··············· |
| 465 | ············</td> | 465 | ············</td> |
| 466 | ·········</tr> | 466 | ·········</tr> |
| 467 | ······</table> | 467 | ······</table> |
| 468 | ···</body> | 468 | ···</body> |
| 469 | </html> | 469 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 551 | ············<td·align="left"> | 551 | ············<td·align="left"> |
| 552 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 552 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 553 | ············<td·align="right"> | 553 | ············<td·align="right"> |
| 554 | ···············(Last·update: | 554 | ···············(Last·update: |
| 555 | ··············· | 555 | ···············7.1.2024) |
| 556 | ··············· | 556 | ··············· |
| 557 | ············</td> | 557 | ············</td> |
| 558 | ·········</tr> | 558 | ·········</tr> |
| 559 | ······</table> | 559 | ······</table> |
| 560 | ···</body> | 560 | ···</body> |
| 561 | </html> | 561 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
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| 746 | ···</body> | 746 | ···</body> |
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| 420 | ············<td·align="left"> | 420 | ············<td·align="left"> |
| 421 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
| 424 | ··············· | 424 | ···············7.1.2024) |
| 425 | ··············· | 425 | ··············· |
| 426 | ············</td> | 426 | ············</td> |
| 427 | ·········</tr> | 427 | ·········</tr> |
| 428 | ······</table> | 428 | ······</table> |
| 429 | ···</body> | 429 | ···</body> |
| 430 | </html> | 430 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 418 | ············<td·align="right"> | 418 | ············<td·align="right"> |
| 419 | ···············(Last·update: | 419 | ···············(Last·update: |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 453 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 453 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 454 | ············<td·align="right"> | 454 | ············<td·align="right"> |
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| 107 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 107 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 108 | ············<td·align="right"> | 108 | ············<td·align="right"> |
| 109 | ···············(Last·update: | 109 | ···············(Last·update: |
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| 20 | ··········o·WANNIER_CENTERS | 20 | ··········o·WANNIER_CENTERS |
| 21 | ··········o·WANNIER_CUBES | 21 | ··········o·WANNIER_CUBES |
| 22 | ··········o·WANNIER_SPREADS | 22 | ··········o·WANNIER_SPREADS |
| 23 | ··········o·WANNIER_STATES | 23 | ··········o·WANNIER_STATES |
| 24 | ····*·****·Keywords·**** | 24 | ····*·****·Keywords·**** |
| 25 | ··········o·none | 25 | ··········o·none |
| 26 | =============================================================================== | 26 | =============================================================================== |
| 27 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 27 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 998 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 998 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 999 | ············<td·align="right"> | 999 | ············<td·align="right"> |
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| 162 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 162 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 163 | ············<td·align="right"> | 163 | ············<td·align="right"> |
| 164 | ···············(Last·update: | 164 | ···············(Last·update: |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 416 | ············<td·align="right"> | 416 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 475 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 475 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 476 | ············<td·align="right"> | 476 | ············<td·align="right"> |
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| 135 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 135 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
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| 144 | </html> | 144 | </html> |
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| 19 | ··········o·N_CHEBYSHEV | 19 | ··········o·N_CHEBYSHEV |
| 20 | ························N_CHEBYSHEV {Integer} | 20 | ························N_CHEBYSHEV {Integer} |
| 21 | ························Order·of·the·polynomial·expansion. | 21 | ························Order·of·the·polynomial·expansion. |
| 22 | ························This·keyword·cannot·be·repeated·and·it·expects | 22 | ························This·keyword·cannot·be·repeated·and·it·expects |
| 23 | ························precisely·one·integer. | 23 | ························precisely·one·integer. |
| 24 | ························Default·value:·500 | 24 | ························Default·value:·500 |
| 25 | =============================================================================== | 25 | =============================================================================== |
| 26 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 26 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 27 | page | 27 | page |
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| 342 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 342 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 343 | ············<td·align="right"> | 343 | ············<td·align="right"> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 11 | 11 | ||
| 12 | ····*·This·section·can·be·repeated. | 12 | ····*·This·section·can·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·RUN_INFO | 14 | ··········o·RUN_INFO |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 312 | ·········<tr> | 312 | ·········<tr> |
| 313 | ············<td·align="left"> | 313 | ············<td·align="left"> |
| 314 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 314 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 315 | ············<td·align="right"> | 315 | ············<td·align="right"> |
| 316 | ···············(Last·update: | 316 | ···············(Last·update: |
| 317 | ··············· | 317 | ···············7.1.2024) |
| 318 | ··············· | 318 | ··············· |
| 319 | ············</td> | 319 | ············</td> |
| 320 | ·········</tr> | 320 | ·········</tr> |
| 321 | ······</table> | 321 | ······</table> |
| 322 | ···</body> | 322 | ···</body> |
| 323 | </html> | 323 | </html> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 16 | ··········o·DEFAULT_KEYWORD | 16 | ··········o·DEFAULT_KEYWORD |
| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························One·file·name·per·line. | 19 | ····························One·file·name·per·line. |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects | 20 | ····························This·keyword·can·be·repeated·and·it·expects |
| 21 | ····························precisely·one·string. | 21 | ····························precisely·one·string. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 392 | ·········<tr> | 392 | ·········<tr> |
| 393 | ············<td·align="left"> | 393 | ············<td·align="left"> |
| 394 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 394 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 395 | ············<td·align="right"> | 395 | ············<td·align="right"> |
| 396 | ···············(Last·update: | 396 | ···············(Last·update: |
| 397 | ··············· | 397 | ···············7.1.2024) |
| 398 | ··············· | 398 | ··············· |
| 399 | ············</td> | 399 | ············</td> |
| 400 | ·········</tr> | 400 | ·········</tr> |
| 401 | ······</table> | 401 | ······</table> |
| 402 | ···</body> | 402 | ···</body> |
| 403 | </html> | 403 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
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| 744 | ············</td> | 744 | ············</td> |
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| 747 | ···</body> | 747 | ···</body> |
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| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
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| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
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| 747 | ···</body> | 747 | ···</body> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
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| 744 | ············</td> | 744 | ············</td> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
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| 19 | ··········o·RESTART | 19 | ··········o·RESTART |
| 20 | ··········o·RUN_INFO | 20 | ··········o·RUN_INFO |
| 21 | ····*·****·Keywords·**** | 21 | ····*·****·Keywords·**** |
| 22 | ··········o·none | 22 | ··········o·none |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 458 | ·········<tr> | 458 | ·········<tr> |
| 459 | ············<td·align="left"> | 459 | ············<td·align="left"> |
| 460 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 460 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 461 | ············<td·align="right"> | 461 | ············<td·align="right"> |
| 462 | ···············(Last·update: | 462 | ···············(Last·update: |
| 463 | ··············· | 463 | ···············7.1.2024) |
| 464 | ··············· | 464 | ··············· |
| 465 | ············</td> | 465 | ············</td> |
| 466 | ·········</tr> | 466 | ·········</tr> |
| 467 | ······</table> | 467 | ······</table> |
| 468 | ···</body> | 468 | ···</body> |
| 469 | </html> | 469 | </html> |
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| 263 | ······<hr> | 263 | ······<hr> |
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| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 349 | ·········<tr> | 349 | ·········<tr> |
| 350 | ············<td·align="left"> | 350 | ············<td·align="left"> |
| 351 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 351 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 352 | ············<td·align="right"> | 352 | ············<td·align="right"> |
| 353 | ···············(Last·update: | 353 | ···············(Last·update: |
| 354 | ··············· | 354 | ···············7.1.2024) |
| 355 | ··············· | 355 | ··············· |
| 356 | ············</td> | 356 | ············</td> |
| 357 | ·········</tr> | 357 | ·········</tr> |
| 358 | ······</table> | 358 | ······</table> |
| 359 | ···</body> | 359 | ···</body> |
| 360 | </html> | 360 | </html> |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 383 | ······<hr> | 383 | ······<hr> |
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| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 97 | ·········<tr> | 97 | ·········<tr> |
| 98 | ············<td·align="left"> | 98 | ············<td·align="left"> |
| 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
| 106 | ······</table> | 106 | ······</table> |
| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·DFT·/·POISSON·/·EWALD·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·DFT·/·POISSON·/·EWALD·/·PRINT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROGRAM_RUN_INFO | 13 | ··········o·PROGRAM_RUN_INFO |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 341 | ·········<tr> | 341 | ·········<tr> |
| 342 | ············<td·align="left"> | 342 | ············<td·align="left"> |
| 343 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 343 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 344 | ············<td·align="right"> | 344 | ············<td·align="right"> |
| 345 | ···············(Last·update: | 345 | ···············(Last·update: |
| 346 | ··············· | 346 | ···············7.1.2024) |
| 347 | ··············· | 347 | ··············· |
| 348 | ············</td> | 348 | ············</td> |
| 349 | ·········</tr> | 349 | ·········</tr> |
| 350 | ······</table> | 350 | ······</table> |
| 351 | ···</body> | 351 | ···</body> |
| 352 | </html> | 352 | </html> |
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| 456 | ·········<tr> | 456 | ·········<tr> |
| 457 | ············<td·align="left"> | 457 | ············<td·align="left"> |
| 458 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 458 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 459 | ············<td·align="right"> | 459 | ············<td·align="right"> |
| 460 | ···············(Last·update: | 460 | ···············(Last·update: |
| 461 | ··············· | 461 | ···············7.1.2024) |
| 462 | ··············· | 462 | ··············· |
| 463 | ············</td> | 463 | ············</td> |
| 464 | ·········</tr> | 464 | ·········</tr> |
| 465 | ······</table> | 465 | ······</table> |
| 466 | ···</body> | 466 | ···</body> |
| 467 | </html> | 467 | </html> |
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| 298 | ·········<tr> | 298 | ·········<tr> |
| 299 | ············<td·align="left"> | 299 | ············<td·align="left"> |
| 300 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 300 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 301 | ············<td·align="right"> | 301 | ············<td·align="right"> |
| 302 | ···············(Last·update: | 302 | ···············(Last·update: |
| 303 | ··············· | 303 | ···············7.1.2024) |
| 304 | ··············· | 304 | ··············· |
| 305 | ············</td> | 305 | ············</td> |
| 306 | ·········</tr> | 306 | ·········</tr> |
| 307 | ······</table> | 307 | ······</table> |
| 308 | ···</body> | 308 | ···</body> |
| 309 | </html> | 309 | </html> |
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| 53 | ··········o·Z_XTNT | 53 | ··········o·Z_XTNT |
| 54 | ···················Z_XTNT {Real} {Real} | 54 | ···················Z_XTNT {Real} {Real} |
| 55 | ···················The·Z·extents·of·the·cuboid. | 55 | ···················The·Z·extents·of·the·cuboid. |
| 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ···················2 reals. | 57 | ···················2 reals. |
| 58 | ···················Default_unit:[angstrom] | 58 | ···················Default_unit:[angstrom] |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 296 | ······<hr> | 296 | ······<hr> |
| 297 | ······<table·class="default"·summary="footer"> | 297 | ······<table·class="default"·summary="footer"> |
| 298 | ·········<tr> | 298 | ·········<tr> |
| 299 | ············<td·align="left"> | 299 | ············<td·align="left"> |
| 300 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 300 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 301 | ············<td·align="right"> | 301 | ············<td·align="right"> |
| 302 | ···············(Last·update: | 302 | ···············(Last·update: |
| 303 | ··············· | 303 | ···············7.1.2024) |
| 304 | ··············· | 304 | ··············· |
| 305 | ············</td> | 305 | ············</td> |
| 306 | ·········</tr> | 306 | ·········</tr> |
| 307 | ······</table> | 307 | ······</table> |
| 308 | ···</body> | 308 | ···</body> |
| 309 | </html> | 309 | </html> |
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| 53 | ··········o·X_XTNT | 53 | ··········o·X_XTNT |
| 54 | ···················X_XTNT {Real} {Real} | 54 | ···················X_XTNT {Real} {Real} |
| 55 | ···················The·X·extents·of·the·annulus. | 55 | ···················The·X·extents·of·the·annulus. |
| 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ···················2 reals. | 57 | ···················2 reals. |
| 58 | ···················Default_unit:[angstrom] | 58 | ···················Default_unit:[angstrom] |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 394 | ······<hr> | 394 | ······<hr> |
| 395 | ······<table·class="default"·summary="footer"> | 395 | ······<table·class="default"·summary="footer"> |
| 396 | ·········<tr> | 396 | ·········<tr> |
| 397 | ············<td·align="left"> | 397 | ············<td·align="left"> |
| 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 399 | ············<td·align="right"> | 399 | ············<td·align="right"> |
| 400 | ···············(Last·update: | 400 | ···············(Last·update: |
| 401 | ··············· | 401 | ···············7.1.2024) |
| 402 | ··············· | 402 | ··············· |
| 403 | ············</td> | 403 | ············</td> |
| 404 | ·········</tr> | 404 | ·········</tr> |
| 405 | ······</table> | 405 | ······</table> |
| 406 | ···</body> | 406 | ···</body> |
| 407 | </html> | 407 | </html> |
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| 100 | ··········o·RHO_MIN | 100 | ··········o·RHO_MIN |
| 101 | ····················RHO_MIN {Real} | 101 | ····················RHO_MIN {Real} |
| 102 | ····················Lower·density·threshold. | 102 | ····················Lower·density·threshold. |
| 103 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 103 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 104 | ····················one·real. | 104 | ····················one·real. |
| 105 | ····················Default·value:·1.00000000E-004 | 105 | ····················Default·value:·1.00000000E-004 |
| 106 | =============================================================================== | 106 | =============================================================================== |
| 107 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 107 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 108 | page | 108 | page |
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| 476 | ······<hr> | 476 | ······<hr> |
| 477 | ······<table·class="default"·summary="footer"> | 477 | ······<table·class="default"·summary="footer"> |
| 478 | ·········<tr> | 478 | ·········<tr> |
| 479 | ············<td·align="left"> | 479 | ············<td·align="left"> |
| 480 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 480 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 481 | ············<td·align="right"> | 481 | ············<td·align="right"> |
| 482 | ···············(Last·update: | 482 | ···············(Last·update: |
| 483 | ··············· | 483 | ···············7.1.2024) |
| 484 | ··············· | 484 | ··············· |
| 485 | ············</td> | 485 | ············</td> |
| 486 | ·········</tr> | 486 | ·········</tr> |
| 487 | ······</table> | 487 | ······</table> |
| 488 | ···</body> | 488 | ···</body> |
| 489 | </html> | 489 | </html> |
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| 93 | ··········o·Z_XTNT | 93 | ··········o·Z_XTNT |
| 94 | ···················Z_XTNT {Real} {Real} | 94 | ···················Z_XTNT {Real} {Real} |
| 95 | ···················The·Z·extents·of·the·cuboid. | 95 | ···················The·Z·extents·of·the·cuboid. |
| 96 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 96 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 97 | ···················2 reals. | 97 | ···················2 reals. |
| 98 | ···················Default_unit:[angstrom] | 98 | ···················Default_unit:[angstrom] |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 686 | ············<td·align="left"> | 686 | ············<td·align="left"> |
| 687 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 687 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 688 | ············<td·align="right"> | 688 | ············<td·align="right"> |
| 689 | ···············(Last·update: | 689 | ···············(Last·update: |
| 690 | ··············· | 690 | ···············7.1.2024) |
| 691 | ··············· | 691 | ··············· |
| 692 | ············</td> | 692 | ············</td> |
| 693 | ·········</tr> | 693 | ·········</tr> |
| 694 | ······</table> | 694 | ······</table> |
| 695 | ···</body> | 695 | ···</body> |
| 696 | </html> | 696 | </html> |
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| 145 | ··········o·XTNT | 145 | ··········o·XTNT |
| 146 | ·················XTNT {Real} {Real} | 146 | ·················XTNT {Real} {Real} |
| 147 | ·················The·extents·of·the·cylinder·along·its·central·axis. | 147 | ·················The·extents·of·the·cylinder·along·its·central·axis. |
| 148 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely | 148 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 149 | ·················2 reals. | 149 | ·················2 reals. |
| 150 | ·················Default_unit:[angstrom] | 150 | ·················Default_unit:[angstrom] |
| 151 | =============================================================================== | 151 | =============================================================================== |
| 152 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 152 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 153 | page | 153 | page |
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| 618 | ············<td·align="left"> | 618 | ············<td·align="left"> |
| 619 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 619 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 620 | ············<td·align="right"> | 620 | ············<td·align="right"> |
| 621 | ···············(Last·update: | 621 | ···············(Last·update: |
| 622 | ··············· | 622 | ···············7.1.2024) |
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| 624 | ············</td> | 624 | ············</td> |
| 625 | ·········</tr> | 625 | ·········</tr> |
| 626 | ······</table> | 626 | ······</table> |
| 627 | ···</body> | 627 | ···</body> |
| 628 | </html> | 628 | </html> |
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| 124 | ··········o·Z_XTNT | 124 | ··········o·Z_XTNT |
| 125 | ···················Z_XTNT {Real} {Real} | 125 | ···················Z_XTNT {Real} {Real} |
| 126 | ···················The·Z·extents·of·the·rectangle. | 126 | ···················The·Z·extents·of·the·rectangle. |
| 127 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 127 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 128 | ···················2 reals. | 128 | ···················2 reals. |
| 129 | ···················Default_unit:[angstrom] | 129 | ···················Default_unit:[angstrom] |
| 130 | =============================================================================== | 130 | =============================================================================== |
| 131 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 131 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 132 | page | 132 | page |
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| 479 | ············<td·align="left"> | 479 | ············<td·align="left"> |
| 480 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 480 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 481 | ············<td·align="right"> | 481 | ············<td·align="right"> |
| 482 | ···············(Last·update: | 482 | ···············(Last·update: |
| 483 | ··············· | 483 | ···············7.1.2024) |
| 484 | ··············· | 484 | ··············· |
| 485 | ············</td> | 485 | ············</td> |
| 486 | ·········</tr> | 486 | ·········</tr> |
| 487 | ······</table> | 487 | ······</table> |
| 488 | ···</body> | 488 | ···</body> |
| 489 | </html> | 489 | </html> |
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| 91 | ················V_D {Real} | 91 | ················V_D {Real} |
| 92 | ················The·value·of·the·fixed·potential·to·be·imposed·at·the·planar | 92 | ················The·value·of·the·fixed·potential·to·be·imposed·at·the·planar |
| 93 | ················Dirichlet·boundary. | 93 | ················Dirichlet·boundary. |
| 94 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 94 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 95 | ················real. | 95 | ················real. |
| 96 | ················Default_unit:[volt] | 96 | ················Default_unit:[volt] |
| 97 | =============================================================================== | 97 | =============================================================================== |
| 98 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 98 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 99 | page | 99 | page |
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| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
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| 154 | </html> | 154 | </html> |
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| 431 | ············<td·align="left"> | 431 | ············<td·align="left"> |
| 432 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
| 435 | ··············· | 435 | ···············7.1.2024) |
| 436 | ··············· | 436 | ··············· |
| 437 | ············</td> | 437 | ············</td> |
| 438 | ·········</tr> | 438 | ·········</tr> |
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| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
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| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 743 | ············</td> | 743 | ············</td> |
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| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
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| 395 | ············<td·align="left"> | 395 | ············<td·align="left"> |
| 396 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 396 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 397 | ············<td·align="right"> | 397 | ············<td·align="right"> |
| 398 | ···············(Last·update: | 398 | ···············(Last·update: |
| 399 | ··············· | 399 | ···············7.1.2024) |
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| 401 | ············</td> | 401 | ············</td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
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| 395 | </html> | 395 | </html> |
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| 253 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 253 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 254 | ············<td·align="right"> | 254 | ············<td·align="right"> |
| 255 | ···············(Last·update: | 255 | ···············(Last·update: |
| 256 | ··············· | 256 | ···············7.1.2024) |
| 257 | ··············· | 257 | ··············· |
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| 262 | </html> | 262 | </html> |
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| 45 | ··········o·RCUT | 45 | ··········o·RCUT |
| 46 | ·················RCUT {Real} | 46 | ·················RCUT {Real} |
| 47 | ·················Real·space·cutoff·for·the·Ewald·sum. | 47 | ·················Real·space·cutoff·for·the·Ewald·sum. |
| 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 49 | ·················real. | 49 | ·················real. |
| 50 | ·················Default_unit:[angstrom] | 50 | ·················Default_unit:[angstrom] |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 150 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 150 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 151 | ············<td·align="right"> | 151 | ············<td·align="right"> |
| 152 | ···············(Last·update: | 152 | ···············(Last·update: |
| 153 | ··············· | 153 | ···············7.1.2024) |
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| 326 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 326 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 327 | ············<td·align="right"> | 327 | ············<td·align="right"> |
| 328 | ···············(Last·update: | 328 | ···············(Last·update: |
| 329 | ··············· | 329 | ···············7.1.2024) |
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| 373 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 373 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 374 | ············<td·align="right"> | 374 | ············<td·align="right"> |
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| 344 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 344 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 345 | ············<td·align="right"> | 345 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
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| 383 | ··············· | 383 | ···············7.1.2024) |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 381 | ············<td·align="left"> | 381 | ············<td·align="left"> |
| 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 383 | ············<td·align="right"> | 383 | ············<td·align="right"> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 553 | ············<td·align="left"> | 553 | ············<td·align="left"> |
| 554 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 554 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 555 | ············<td·align="right"> | 555 | ············<td·align="right"> |
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| 557 | ··············· | 557 | ···············7.1.2024) |
| 558 | ··············· | 558 | ··············· |
| 559 | ············</td> | 559 | ············</td> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 423 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 423 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 424 | ············<td·align="right"> | 424 | ············<td·align="right"> |
| 425 | ···············(Last·update: | 425 | ···············(Last·update: |
| 426 | ··············· | 426 | ···············7.1.2024) |
| 427 | ··············· | 427 | ··············· |
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| 429 | ·········</tr> | 429 | ·········</tr> |
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| 431 | ···</body> | 431 | ···</body> |
| 432 | </html> | 432 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 743 | ··············· | 743 | ···············7.1.2024) |
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| 553 | ············<td·align="left"> | 553 | ············<td·align="left"> |
| 554 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 554 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 555 | ············<td·align="right"> | 555 | ············<td·align="right"> |
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| 557 | ··············· | 557 | ···············7.1.2024) |
| 558 | ··············· | 558 | ··············· |
| 559 | ············</td> | 559 | ············</td> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
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| 676 | ············<td·align="left"> | 676 | ············<td·align="left"> |
| 677 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 677 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 678 | ············<td·align="right"> | 678 | ············<td·align="right"> |
| 679 | ···············(Last·update: | 679 | ···············(Last·update: |
| 680 | ··············· | 680 | ···············7.1.2024) |
| 681 | ··············· | 681 | ··············· |
| 682 | ············</td> | 682 | ············</td> |
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| 685 | ···</body> | 685 | ···</body> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
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| 530 | ············<td·align="left"> | 530 | ············<td·align="left"> |
| 531 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 531 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 532 | ············<td·align="right"> | 532 | ············<td·align="right"> |
| 533 | ···············(Last·update: | 533 | ···············(Last·update: |
| 534 | ··············· | 534 | ···············7.1.2024) |
| 535 | ··············· | 535 | ··············· |
| 536 | ············</td> | 536 | ············</td> |
| 537 | ·········</tr> | 537 | ·········</tr> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
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| 380 | ·········<tr> | 380 | ·········<tr> |
| 381 | ············<td·align="left"> | 381 | ············<td·align="left"> |
| 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 383 | ············<td·align="right"> | 383 | ············<td·align="right"> |
| 384 | ···············(Last·update: | 384 | ···············(Last·update: |
| 385 | ··············· | 385 | ···············7.1.2024) |
| 386 | ··············· | 386 | ··············· |
| 387 | ············</td> | 387 | ············</td> |
| 388 | ·········</tr> | 388 | ·········</tr> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
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| 419 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 419 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 420 | ············<td·align="right"> | 420 | ············<td·align="right"> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 521 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 521 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 92 | ··········o·NDIGITS | 92 | ··········o·NDIGITS |
| 93 | ····················NDIGITS {Integer} | 93 | ····················NDIGITS {Integer} |
| 94 | ····················Specify·the·number·of·digits·used·to·print·derivatives | 94 | ····················Specify·the·number·of·digits·used·to·print·derivatives |
| 95 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 95 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 96 | ····················one·integer. | 96 | ····················one·integer. |
| 97 | ····················Default·value:·6 | 97 | ····················Default·value:·6 |
| 98 | =============================================================================== | 98 | =============================================================================== |
| 99 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 99 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 100 | page | 100 | page |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 613 | ············<td·align="right"> | 613 | ············<td·align="right"> |
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| 456 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 456 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 457 | ············<td·align="right"> | 457 | ············<td·align="right"> |
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| 745 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 745 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 579 | ············<td·align="right"> | 579 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
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| 424 | ··············· | 424 | ···············7.1.2024) |
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| 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROJECTORS | 13 | ··········o·PROJECTORS |
| 14 | ··········o·RHO0_INFORMATION | 14 | ··········o·RHO0_INFORMATION |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 616 | ············<td·align="right"> | 616 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 420 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 420 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 421 | ············<td·align="right"> | 421 | ············<td·align="right"> |
| 422 | ···············(Last·update: | 422 | ···············(Last·update: |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 457 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 502 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 502 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 503 | ············<td·align="right"> | 503 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 458 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 458 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 459 | ············<td·align="right"> | 459 | ············<td·align="right"> |
| 460 | ···············(Last·update: | 460 | ···············(Last·update: |
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| 108 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 108 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 110 | ···············(Last·update: | 110 | ···············(Last·update: |
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| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·DIELECTRIC_CUBE | 15 | ··········o·DIELECTRIC_CUBE |
| 16 | ··········o·DIRICHLET_BC_CUBE | 16 | ··········o·DIRICHLET_BC_CUBE |
| 17 | ··········o·DIRICHLET_CSTR_CHARGE_CUBE | 17 | ··········o·DIRICHLET_CSTR_CHARGE_CUBE |
| 18 | ····*·****·Keywords·**** | 18 | ····*·****·Keywords·**** |
| 19 | ··········o·none | 19 | ··········o·none |
| 20 | =============================================================================== | 20 | =============================================================================== |
| 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 22 | page | 22 | page |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 467 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 467 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 468 | ············<td·align="right"> | 468 | ············<td·align="right"> |
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| 747 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
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| 790 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 790 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 791 | ············<td·align="right"> | 791 | ············<td·align="right"> |
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| 745 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 745 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 746 | ············<td·align="right"> | 746 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 534 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 534 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 395 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 395 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 682 | ············<td·align="right"> | 682 | ············<td·align="right"> |
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| 166 | ························o···PY | 166 | ························o···PY |
| 167 | ································py·orbital | 167 | ································py·orbital |
| 168 | ························o···PZ | 168 | ························o···PZ |
| 169 | ································pz·orbital | 169 | ································pz·orbital |
| 170 | ························o···S | 170 | ························o···S |
| 171 | ································s·orbital | 171 | ································s·orbital |
| 172 | =============================================================================== | 172 | =============================================================================== |
| 173 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 173 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 174 | page | 174 | page |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 781 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 781 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 555 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 555 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 556 | ············<td·align="right"> | 556 | ············<td·align="right"> |
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| 445 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 445 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 446 | ············<td·align="right"> | 446 | ············<td·align="right"> |
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| 144 | ············<td·align="right"> | 144 | ············<td·align="right"> |
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| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
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| 438 | ············<td·align="right"> | 438 | ············<td·align="right"> |
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| 147 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 147 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 148 | ············<td·align="right"> | 148 | ············<td·align="right"> |
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| 156 | </html> | 156 | </html> |
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| 60 | ··········o·V_XC_CUBE | 60 | ··········o·V_XC_CUBE |
| 61 | ··········o·WANNIER90 | 61 | ··········o·WANNIER90 |
| 62 | ··········o·WFN_MIX | 62 | ··········o·WFN_MIX |
| 63 | ··········o·XRAY_DIFFRACTION_SPECTRUM | 63 | ··········o·XRAY_DIFFRACTION_SPECTRUM |
| 64 | ····*·****·Keywords·**** | 64 | ····*·****·Keywords·**** |
| 65 | ··········o·none | 65 | ··········o·none |
| 66 | =============================================================================== | 66 | =============================================================================== |
| 67 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 67 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 68 | page | 68 | page |
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| 273 | ············<td·align="left"> | 273 | ············<td·align="left"> |
| 274 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 274 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 275 | ············<td·align="right"> | 275 | ············<td·align="right"> |
| 276 | ···············(Last·update: | 276 | ···············(Last·update: |
| 277 | ··············· | 277 | ···············7.1.2024) |
| 278 | ··············· | 278 | ··············· |
| 279 | ············</td> | 279 | ············</td> |
| 280 | ·········</tr> | 280 | ·········</tr> |
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| 282 | ···</body> | 282 | ···</body> |
| 283 | </html> | 283 | </html> |
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| 681 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 681 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 682 | ············<td·align="right"> | 682 | ············<td·align="right"> |
| 683 | ···············(Last·update: | 683 | ···············(Last·update: |
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| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
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| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 19 | ··········o·ATOMS | 19 | ··········o·ATOMS |
| 20 | ··················ATOMS {Integer} ... | 20 | ··················ATOMS {Integer} ... |
| 21 | ··················Specifies·the·list·of·atoms·that·are·included·in·the | 21 | ··················Specifies·the·list·of·atoms·that·are·included·in·the |
| 22 | ··················DUMMY_ATOMS·group. | 22 | ··················DUMMY_ATOMS·group. |
| 23 | ··················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 23 | ··················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 24 | ··················integers. | 24 | ··················integers. |
| 25 | =============================================================================== | 25 | =============================================================================== |
| 26 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 26 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 27 | page | 27 | page |
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| 351 | ············<td·align="left"> | 351 | ············<td·align="left"> |
| 352 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 352 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 353 | ············<td·align="right"> | 353 | ············<td·align="right"> |
| 354 | ···············(Last·update: | 354 | ···············(Last·update: |
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| 356 | ··············· | 356 | ··············· |
| 357 | ············</td> | 357 | ············</td> |
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| 360 | ···</body> | 360 | ···</body> |
| 361 | </html> | 361 | </html> |
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| 528 | ············<td·align="left"> | 528 | ············<td·align="left"> |
| 529 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 529 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 530 | ············<td·align="right"> | 530 | ············<td·align="right"> |
| 531 | ···············(Last·update: | 531 | ···············(Last·update: |
| 532 | ··············· | 532 | ···············7.1.2024) |
| 533 | ··············· | 533 | ··············· |
| 534 | ············</td> | 534 | ············</td> |
| 535 | ·········</tr> | 535 | ·········</tr> |
| 536 | ······</table> | 536 | ······</table> |
| 537 | ···</body> | 537 | ···</body> |
| 538 | </html> | 538 | </html> |
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| 148 | ···················MAX_LS {Integer} | 148 | ···················MAX_LS {Integer} |
| 149 | ···················The·maximum·number·of·backtracking·line·search·steps·to | 149 | ···················The·maximum·number·of·backtracking·line·search·steps·to |
| 150 | ···················perform. | 150 | ···················perform. |
| 151 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 151 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 152 | ···················integer. | 152 | ···················integer. |
| 153 | ···················Default·value:·5 | 153 | ···················Default·value:·5 |
| 154 | =============================================================================== | 154 | =============================================================================== |
| 155 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 155 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 156 | page | 156 | page |
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| 525 | ············<td·align="left"> | 525 | ············<td·align="left"> |
| 526 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 526 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 527 | ············<td·align="right"> | 527 | ············<td·align="right"> |
| 528 | ···············(Last·update: | 528 | ···············(Last·update: |
| 529 | ··············· | 529 | ···············7.1.2024) |
| 530 | ··············· | 530 | ··············· |
| 531 | ············</td> | 531 | ············</td> |
| 532 | ·········</tr> | 532 | ·········</tr> |
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| 535 | </html> | 535 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
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| 140 | ············<td·align="left"> | 140 | ············<td·align="left"> |
| 141 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 141 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 142 | ············<td·align="right"> | 142 | ············<td·align="right"> |
| 143 | ···············(Last·update: | 143 | ···············(Last·update: |
| 144 | ··············· | 144 | ···············7.1.2024) |
| 145 | ··············· | 145 | ··············· |
| 146 | ············</td> | 146 | ············</td> |
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| 149 | ···</body> | 149 | ···</body> |
| 150 | </html> | 150 | </html> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
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| 823 | ············<td·align="left"> | 823 | ············<td·align="left"> |
| 824 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 824 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 825 | ············<td·align="right"> | 825 | ············<td·align="right"> |
| 826 | ···············(Last·update: | 826 | ···············(Last·update: |
| 827 | ··············· | 827 | ···············7.1.2024) |
| 828 | ··············· | 828 | ··············· |
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| 832 | ···</body> | 832 | ···</body> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
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| 395 | </html> | 395 | </html> |
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| 338 | ············<td·align="left"> | 338 | ············<td·align="left"> |
| 339 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 339 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 340 | ············<td·align="right"> | 340 | ············<td·align="right"> |
| 341 | ···············(Last·update: | 341 | ···············(Last·update: |
| 342 | ··············· | 342 | ···············7.1.2024) |
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| 344 | ············</td> | 344 | ············</td> |
| 345 | ·········</tr> | 345 | ·········</tr> |
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| 348 | </html> | 348 | </html> |
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| 61 | ····························Default·value:·FULL | 61 | ····························Default·value:·FULL |
| 62 | ····························List·of·valid·keywords: | 62 | ····························List·of·valid·keywords: |
| 63 | ································o···FULL | 63 | ································o···FULL |
| 64 | ········································Full·density | 64 | ········································Full·density |
| 65 | ································o···SPIN | 65 | ································o···SPIN |
| 66 | ········································Spin·density | 66 | ········································Spin·density |
| 67 | =============================================================================== | 67 | =============================================================================== |
| 68 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 68 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 69 | page | 69 | page |
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| 30 | ··········o·TARGET | 30 | ··········o·TARGET |
| 31 | ···················TARGET {Real} | 31 | ···················TARGET {Real} |
| 32 | ···················target·value·of·the·restraint | 32 | ···················target·value·of·the·restraint |
| 33 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 33 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 34 | ···················real. | 34 | ···················real. |
| 35 | ···················Default·value:·1.00000000E+000 | 35 | ···················Default·value:·1.00000000E+000 |
| 36 | =============================================================================== | 36 | =============================================================================== |
| 37 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 37 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 377 | ············<td·align="right"> | 377 | ············<td·align="right"> |
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| 72 | ··········o·TRUST_RAD | 72 | ··········o·TRUST_RAD |
| 73 | ······················TRUST_RAD {Real} | 73 | ······················TRUST_RAD {Real} |
| 74 | ······················Step·length·in·the·optimization·procedure. | 74 | ······················Step·length·in·the·optimization·procedure. |
| 75 | ······················This·keyword·cannot·be·repeated·and·it·expects·precisely | 75 | ······················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 76 | ······················one·real. | 76 | ······················one·real. |
| 77 | ······················Default·value:·5.00000000E-001 | 77 | ······················Default·value:·5.00000000E-001 |
| 78 | =============================================================================== | 78 | =============================================================================== |
| 79 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 79 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 80 | page | 80 | page |
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| 417 | ············<td·align="right"> | 417 | ············<td·align="right"> |
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| 417 | ············<td·align="right"> | 417 | ············<td·align="right"> |
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| 513 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 513 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 116 | ··················Default·value:·BOHR | 116 | ··················Default·value:·BOHR |
| 117 | ··················List·of·valid·keywords: | 117 | ··················List·of·valid·keywords: |
| 118 | ······················o···ANGSTROM | 118 | ······················o···ANGSTROM |
| 119 | ······························Metric·units:·Angstrom. | 119 | ······························Metric·units:·Angstrom. |
| 120 | ······················o···BOHR | 120 | ······················o···BOHR |
| 121 | ······························Atomic·units:·Bohr | 121 | ······························Atomic·units:·Bohr |
| 122 | =============================================================================== | 122 | =============================================================================== |
| 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 124 | page | 124 | page |
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| 229 | ············<td·align="right"> | 229 | ············<td·align="right"> |
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| 36 | ··········o·TARGET | 36 | ··········o·TARGET |
| 37 | ···················TARGET {Real} | 37 | ···················TARGET {Real} |
| 38 | ···················target·value·of·the·restraint | 38 | ···················target·value·of·the·restraint |
| 39 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 39 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 40 | ···················real. | 40 | ···················real. |
| 41 | ···················Default·value:·1.00000000E+000 | 41 | ···················Default·value:·1.00000000E+000 |
| 42 | =============================================================================== | 42 | =============================================================================== |
| 43 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 43 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 228 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 228 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 229 | ············<td·align="right"> | 229 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 425 | </html> | 425 | </html> |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
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| 744 | ············</td> | 744 | ············</td> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
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| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
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| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·EWALD_INFO | 13 | ··········o·EWALD_INFO |
| 14 | ··········o·NEIGHBOR_LISTS | 14 | ··········o·NEIGHBOR_LISTS |
| 15 | ··········o·SUBCELL | 15 | ··········o·SUBCELL |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 183 | ·········<tr> | 183 | ·········<tr> |
| 184 | ············<td·align="left"> | 184 | ············<td·align="left"> |
| 185 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 185 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 186 | ············<td·align="right"> | 186 | ············<td·align="right"> |
| 187 | ···············(Last·update: | 187 | ···············(Last·update: |
| 188 | ··············· | 188 | ···············7.1.2024) |
| 189 | ··············· | 189 | ··············· |
| 190 | ············</td> | 190 | ············</td> |
| 191 | ·········</tr> | 191 | ·········</tr> |
| 192 | ······</table> | 192 | ······</table> |
| 193 | ···</body> | 193 | ···</body> |
| 194 | </html> | 194 | </html> |
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| 605 | ············<td·align="left"> | 605 | ············<td·align="left"> |
| 606 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 606 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 607 | ············<td·align="right"> | 607 | ············<td·align="right"> |
| 608 | ···············(Last·update: | 608 | ···············(Last·update: |
| 609 | ··············· | 609 | ···············7.1.2024) |
| 610 | ··············· | 610 | ··············· |
| 611 | ············</td> | 611 | ············</td> |
| 612 | ·········</tr> | 612 | ·········</tr> |
| 613 | ······</table> | 613 | ······</table> |
| 614 | ···</body> | 614 | ···</body> |
| 615 | </html> | 615 | </html> |
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| 132 | ······<hr> | 132 | ······<hr> |
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| 134 | ·········<tr> | 134 | ·········<tr> |
| 135 | ············<td·align="left"> | 135 | ············<td·align="left"> |
| 136 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 136 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 137 | ············<td·align="right"> | 137 | ············<td·align="right"> |
| 138 | ···············(Last·update: | 138 | ···············(Last·update: |
| 139 | ··············· | 139 | ···············7.1.2024) |
| 140 | ··············· | 140 | ··············· |
| 141 | ············</td> | 141 | ············</td> |
| 142 | ·········</tr> | 142 | ·········</tr> |
| 143 | ······</table> | 143 | ······</table> |
| 144 | ···</body> | 144 | ···</body> |
| 145 | </html> | 145 | </html> |
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| 35 | =============================================================================== | 35 | =============================================================================== |
| 36 | ····························································(Last·update: | 36 | ····························································(Last·update: |
| 37 | ···············Back·to·the·main_page·of·this···················· | 37 | ···············Back·to·the·main_page·of·this····················7.1.2024) |
| 38 | manual·or·the·CP2K_home_page | 38 | manual·or·the·CP2K_home_page |
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| 395 | ······<hr> | 395 | ······<hr> |
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| 397 | ·········<tr> | 397 | ·········<tr> |
| 398 | ············<td·align="left"> | 398 | ············<td·align="left"> |
| 399 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 399 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 400 | ············<td·align="right"> | 400 | ············<td·align="right"> |
| 401 | ···············(Last·update: | 401 | ···············(Last·update: |
| 402 | ··············· | 402 | ···············7.1.2024) |
| 403 | ··············· | 403 | ··············· |
| 404 | ············</td> | 404 | ············</td> |
| 405 | ·········</tr> | 405 | ·········</tr> |
| 406 | ······</table> | 406 | ······</table> |
| 407 | ···</body> | 407 | ···</body> |
| 408 | </html> | 408 | </html> |
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| 78 | ···················Default_unit:[internal_cp2k] | 78 | ···················Default_unit:[internal_cp2k] |
| 79 | ··········o·VARIABLES | 79 | ··········o·VARIABLES |
| 80 | ······················VARIABLES {Word} ... | 80 | ······················VARIABLES {Word} ... |
| 81 | ······················Defines·the·variable·of·the·functional·form. | 81 | ······················Defines·the·variable·of·the·functional·form. |
| 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 83 | ······················words. | 83 | ······················words. |
| 84 | =============================================================================== | 84 | =============================================================================== |
| 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 86 | page | 86 | page |
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| 175 | ·········<tr> | 175 | ·········<tr> |
| 176 | ············<td·align="left"> | 176 | ············<td·align="left"> |
| 177 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 177 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 178 | ············<td·align="right"> | 178 | ············<td·align="right"> |
| 179 | ···············(Last·update: | 179 | ···············(Last·update: |
| 180 | ··············· | 180 | ···············7.1.2024) |
| 181 | ··············· | 181 | ··············· |
| 182 | ············</td> | 182 | ············</td> |
| 183 | ·········</tr> | 183 | ·········</tr> |
| 184 | ······</table> | 184 | ······</table> |
| 185 | ···</body> | 185 | ···</body> |
| 186 | </html> | 186 | </html> |
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| 580 | ············<td·align="left"> | 580 | ············<td·align="left"> |
| 581 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 581 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 582 | ············<td·align="right"> | 582 | ············<td·align="right"> |
| 583 | ···············(Last·update: | 583 | ···············(Last·update: |
| 584 | ··············· | 584 | ···············7.1.2024) |
| 585 | ··············· | 585 | ··············· |
| 586 | ············</td> | 586 | ············</td> |
| 587 | ·········</tr> | 587 | ·········</tr> |
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| 590 | </html> | 590 | </html> |
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| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
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| 431 | ·········</tr> | 431 | ·········</tr> |
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| 434 | </html> | 434 | </html> |
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| 00014430:·3d22·6874·7470·733a·2f2f·7777·772e·6370··="https://www.cp | 00014430:·3d22·6874·7470·733a·2f2f·7777·772e·6370··="https://www.cp | ||
| 00014440:·326b·2e6f·7267·223e·4350·324b·2068·6f6d··2k.org">CP2K·hom | 00014440:·326b·2e6f·7267·223e·4350·324b·2068·6f6d··2k.org">CP2K·hom | ||
| 00014450:·6520·7061·6765·3c2f·613e·3c2f·7464·3e0a··e·page</a></td>. | 00014450:·6520·7061·6765·3c2f·613e·3c2f·7464·3e0a··e·page</a></td>. | ||
| 00014460:·2020·2020·2020·2020·2020·2020·3c74·6420··············<td· | 00014460:·2020·2020·2020·2020·2020·2020·3c74·6420··············<td· | ||
| 00014470:·616c·6967·6e3d·2272·6967·6874·223e·0a20··align="right">.· | 00014470:·616c·6967·6e3d·2272·6967·6874·223e·0a20··align="right">.· | ||
| 00014480:·2020·2020·2020·2020·2020·2020·2020·284c················(L | 00014480:·2020·2020·2020·2020·2020·2020·2020·284c················(L | ||
| 00014490:·6173·7420·7570·6461·7465·3a0a·2020·2020··ast·update:.···· | 00014490:·6173·7420·7570·6461·7465·3a0a·2020·2020··ast·update:.···· | ||
| 000144a0:·2020·2020·2020·2020·2020·203 | 000144a0:·2020·2020·2020·2020·2020·2037·2e31·2e32·············7.1.2 | ||
| 000144b0:·3032·3429·0a20·2020·2020·2020·2020·2020··024).··········· | 000144b0:·3032·3429·0a20·2020·2020·2020·2020·2020··024).··········· | ||
| 000144c0:·2020·2020·0a20·2020·2020·2020·2020·2020······.··········· | 000144c0:·2020·2020·0a20·2020·2020·2020·2020·2020······.··········· | ||
| 000144d0:·203c·2f74·643e·0a20·2020·2020·2020·2020···</td>.········· | 000144d0:·203c·2f74·643e·0a20·2020·2020·2020·2020···</td>.········· | ||
| 000144e0:·3c2f·7472·3e0a·2020·2020·2020·3c2f·7461··</tr>.······</ta | 000144e0:·3c2f·7472·3e0a·2020·2020·2020·3c2f·7461··</tr>.······</ta | ||
| 000144f0:·626c·653e·0a20·2020·3c2f·626f·6479·3e0a··ble>.···</body>. | 000144f0:·626c·653e·0a20·2020·3c2f·626f·6479·3e0a··ble>.···</body>. | ||
| 00014500:·3c2f·6874·6d6c·3e························</html> | 00014500:·3c2f·6874·6d6c·3e························</html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 457 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 14 | ··········o·CURRENT | 14 | ··········o·CURRENT |
| 15 | ··········o·PROGRAM_RUN_INFO | 15 | ··········o·PROGRAM_RUN_INFO |
| 16 | ··········o·RESTART | 16 | ··········o·RESTART |
| 17 | ··········o·RESTART_HISTORY | 17 | ··········o·RESTART_HISTORY |
| 18 | ····*·****·Keywords·**** | 18 | ····*·****·Keywords·**** |
| 19 | ··········o·none | 19 | ··········o·none |
| 20 | =============================================================================== | 20 | =============================================================================== |
| 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 22 | page | 22 | page |
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| 283 | ·········<tr> | 283 | ·········<tr> |
| 284 | ············<td·align="left"> | 284 | ············<td·align="left"> |
| 285 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 285 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 286 | ············<td·align="right"> | 286 | ············<td·align="right"> |
| 287 | ···············(Last·update: | 287 | ···············(Last·update: |
| 288 | ··············· | 288 | ···············7.1.2024) |
| 289 | ··············· | 289 | ··············· |
| 290 | ············</td> | 290 | ············</td> |
| 291 | ·········</tr> | 291 | ·········</tr> |
| 292 | ······</table> | 292 | ······</table> |
| 293 | ···</body> | 293 | ···</body> |
| 294 | </html> | 294 | </html> |
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| 56 | ··········o·MAX_ITER | 56 | ··········o·MAX_ITER |
| 57 | ·····················MAX_ITER {Integer} | 57 | ·····················MAX_ITER {Integer} |
| 58 | ·····················Maximum·number·of·iterations·for·the·SCF·inner·loop | 58 | ·····················Maximum·number·of·iterations·for·the·SCF·inner·loop |
| 59 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 59 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 60 | ·····················one·integer. | 60 | ·····················one·integer. |
| 61 | ·····················Default·value:·2 | 61 | ·····················Default·value:·2 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 278 | ·········<tr> | 278 | ·········<tr> |
| 279 | ············<td·align="left"> | 279 | ············<td·align="left"> |
| 280 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 280 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 281 | ············<td·align="right"> | 281 | ············<td·align="right"> |
| 282 | ···············(Last·update: | 282 | ···············(Last·update: |
| 283 | ··············· | 283 | ···············7.1.2024) |
| 284 | ··············· | 284 | ··············· |
| 285 | ············</td> | 285 | ············</td> |
| 286 | ·········</tr> | 286 | ·········</tr> |
| 287 | ······</table> | 287 | ······</table> |
| 288 | ···</body> | 288 | ···</body> |
| 289 | </html> | 289 | </html> |
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| 286 | ·········<tr> | 286 | ·········<tr> |
| 287 | ············<td·align="left"> | 287 | ············<td·align="left"> |
| 288 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 288 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 289 | ············<td·align="right"> | 289 | ············<td·align="right"> |
| 290 | ···············(Last·update: | 290 | ···············(Last·update: |
| 291 | ··············· | 291 | ···············7.1.2024) |
| 292 | ··············· | 292 | ··············· |
| 293 | ············</td> | 293 | ············</td> |
| 294 | ·········</tr> | 294 | ·········</tr> |
| 295 | ······</table> | 295 | ······</table> |
| 296 | ···</body> | 296 | ···</body> |
| 297 | </html> | 297 | </html> |
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| 54 | ····················NKRYLOV {Integer} | 54 | ····················NKRYLOV {Integer} |
| 55 | ····················Dimension·of·the·Krylov·space·used·for·the·Lanczos | 55 | ····················Dimension·of·the·Krylov·space·used·for·the·Lanczos |
| 56 | ····················refinement | 56 | ····················refinement |
| 57 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 57 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 58 | ····················one·integer. | 58 | ····················one·integer. |
| 59 | ····················Default·value:·4 | 59 | ····················Default·value:·4 |
| 60 | =============================================================================== | 60 | =============================================================================== |
| 61 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 61 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 62 | page | 62 | page |
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| 1764 | ············<td·align="left"> | 1764 | ············<td·align="left"> |
| 1765 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1765 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1766 | ············<td·align="right"> | 1766 | ············<td·align="right"> |
| 1767 | ···············(Last·update: | 1767 | ···············(Last·update: |
| 1768 | ··············· | 1768 | ···············7.1.2024) |
| 1769 | ··············· | 1769 | ··············· |
| 1770 | ············</td> | 1770 | ············</td> |
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| 1773 | ···</body> | 1773 | ···</body> |
| 1774 | </html> | 1774 | </html> |
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| 415 | ·········<tr> | 415 | ·········<tr> |
| 416 | ············<td·align="left"> | 416 | ············<td·align="left"> |
| 417 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 417 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 418 | ············<td·align="right"> | 418 | ············<td·align="right"> |
| 419 | ···············(Last·update: | 419 | ···············(Last·update: |
| 420 | ··············· | 420 | ···············7.1.2024) |
| 421 | ··············· | 421 | ··············· |
| 422 | ············</td> | 422 | ············</td> |
| 423 | ·········</tr> | 423 | ·········</tr> |
| 424 | ······</table> | 424 | ······</table> |
| 425 | ···</body> | 425 | ···</body> |
| 426 | </html> | 426 | </html> |
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| 94 | ··········o·MAX_ITER | 94 | ··········o·MAX_ITER |
| 95 | ·····················MAX_ITER {Integer} | 95 | ·····················MAX_ITER {Integer} |
| 96 | ·····················Maximum·number·of·iterations·in·iterative·diagonalization | 96 | ·····················Maximum·number·of·iterations·in·iterative·diagonalization |
| 97 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 97 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 98 | ·····················one·integer. | 98 | ·····················one·integer. |
| 99 | ·····················Default·value:·2 | 99 | ·····················Default·value:·2 |
| 100 | =============================================================================== | 100 | =============================================================================== |
| 101 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 101 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 102 | page | 102 | page |
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| 832 | ············<td·align="left"> | 832 | ············<td·align="left"> |
| 833 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 833 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 834 | ············<td·align="right"> | 834 | ············<td·align="right"> |
| 835 | ···············(Last·update: | 835 | ···············(Last·update: |
| 836 | ··············· | 836 | ···············7.1.2024) |
| 837 | ··············· | 837 | ··············· |
| 838 | ············</td> | 838 | ············</td> |
| 839 | ·········</tr> | 839 | ·········</tr> |
| 840 | ······</table> | 840 | ······</table> |
| 841 | ···</body> | 841 | ···</body> |
| 842 | </html> | 842 | </html> |
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| 443 | ·········<tr> | 443 | ·········<tr> |
| 444 | ············<td·align="left"> | 444 | ············<td·align="left"> |
| 445 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 445 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 446 | ············<td·align="right"> | 446 | ············<td·align="right"> |
| 447 | ···············(Last·update: | 447 | ···············(Last·update: |
| 448 | ··············· | 448 | ···············7.1.2024) |
| 449 | ··············· | 449 | ··············· |
| 450 | ············</td> | 450 | ············</td> |
| 451 | ·········</tr> | 451 | ·········</tr> |
| 452 | ······</table> | 452 | ······</table> |
| 453 | ···</body> | 453 | ···</body> |
| 454 | </html> | 454 | </html> |
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| 1764 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1764 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1765 | ············<td·align="right"> | 1765 | ············<td·align="right"> |
| 1766 | ···············(Last·update: | 1766 | ···············(Last·update: |
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| 1768 | ··············· | 1768 | ··············· |
| 1769 | ············</td> | 1769 | ············</td> |
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| 1773 | </html> | 1773 | </html> |
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| 527 | ············<td·align="left"> | 527 | ············<td·align="left"> |
| 528 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 528 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 529 | ············<td·align="right"> | 529 | ············<td·align="right"> |
| 530 | ···············(Last·update: | 530 | ···············(Last·update: |
| 531 | ··············· | 531 | ···············7.1.2024) |
| 532 | ··············· | 532 | ··············· |
| 533 | ············</td> | 533 | ············</td> |
| 534 | ·········</tr> | 534 | ·········</tr> |
| 535 | ······</table> | 535 | ······</table> |
| 536 | ···</body> | 536 | ···</body> |
| 537 | </html> | 537 | </html> |
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| 147 | ···················MAX_LS {Integer} | 147 | ···················MAX_LS {Integer} |
| 148 | ···················The·maximum·number·of·backtracking·line·search·steps·to | 148 | ···················The·maximum·number·of·backtracking·line·search·steps·to |
| 149 | ···················perform. | 149 | ···················perform. |
| 150 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 150 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 151 | ···················integer. | 151 | ···················integer. |
| 152 | ···················Default·value:·5 | 152 | ···················Default·value:·5 |
| 153 | =============================================================================== | 153 | =============================================================================== |
| 154 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 154 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 155 | page | 155 | page |
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| 524 | ············<td·align="left"> | 524 | ············<td·align="left"> |
| 525 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 525 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 526 | ············<td·align="right"> | 526 | ············<td·align="right"> |
| 527 | ···············(Last·update: | 527 | ···············(Last·update: |
| 528 | ··············· | 528 | ···············7.1.2024) |
| 529 | ··············· | 529 | ··············· |
| 530 | ············</td> | 530 | ············</td> |
| 531 | ·········</tr> | 531 | ·········</tr> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
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| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 45 | ··········o·XYZ | 45 | ··········o·XYZ |
| 46 | ················XYZ {Real} {Real} {Real} | 46 | ················XYZ {Real} {Real} {Real} |
| 47 | ················Coordinates·of·the·center·of·the·sphere | 47 | ················Coordinates·of·the·center·of·the·sphere |
| 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ················3 reals. | 49 | ················3 reals. |
| 50 | ················Default_unit:[angstrom] | 50 | ················Default_unit:[angstrom] |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 133 | ············<td·align="left"> | 133 | ············<td·align="left"> |
| 134 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 134 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 135 | ············<td·align="right"> | 135 | ············<td·align="right"> |
| 136 | ···············(Last·update: | 136 | ···············(Last·update: |
| 137 | ··············· | 137 | ···············7.1.2024) |
| 138 | ··············· | 138 | ··············· |
| 139 | ············</td> | 139 | ············</td> |
| 140 | ·········</tr> | 140 | ·········</tr> |
| 141 | ······</table> | 141 | ······</table> |
| 142 | ···</body> | 142 | ···</body> |
| 143 | </html> | 143 | </html> |
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| 17 | ··········o·RADIUS | 17 | ··········o·RADIUS |
| 18 | ···················RADIUS {Real} | 18 | ···················RADIUS {Real} |
| 19 | ···················Value·of·the·spherical·cavity·in·the·dielectric·medium | 19 | ···················Value·of·the·spherical·cavity·in·the·dielectric·medium |
| 20 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 20 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 21 | ···················real. | 21 | ···················real. |
| 22 | ···················Default_unit:[angstrom] | 22 | ···················Default_unit:[angstrom] |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 168 | ············<td·align="left"> | 168 | ············<td·align="left"> |
| 169 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 169 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 170 | ············<td·align="right"> | 170 | ············<td·align="right"> |
| 171 | ···············(Last·update: | 171 | ···············(Last·update: |
| 172 | ··············· | 172 | ···············7.1.2024) |
| 173 | ··············· | 173 | ··············· |
| 174 | ············</td> | 174 | ············</td> |
| 175 | ·········</tr> | 175 | ·········</tr> |
| 176 | ······</table> | 176 | ······</table> |
| 177 | ···</body> | 177 | ···</body> |
| 178 | </html> | 178 | </html> |
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| 26 | ··········o·LMAX | 26 | ··········o·LMAX |
| 27 | ·················LMAX {Integer} | 27 | ·················LMAX {Integer} |
| 28 | ·················Maximum·value·of·L·used·in·the·multipole·expansion | 28 | ·················Maximum·value·of·L·used·in·the·multipole·expansion |
| 29 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 29 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 30 | ·················integer. | 30 | ·················integer. |
| 31 | ·················Default·value:·3 | 31 | ·················Default·value:·3 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 343 | ············<td·align="left"> | 343 | ············<td·align="left"> |
| 344 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 344 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 345 | ············<td·align="right"> | 345 | ············<td·align="right"> |
| 346 | ···············(Last·update: | 346 | ···············(Last·update: |
| 347 | ··············· | 347 | ···············7.1.2024) |
| 348 | ··············· | 348 | ··············· |
| 349 | ············</td> | 349 | ············</td> |
| 350 | ·········</tr> | 350 | ·········</tr> |
| 351 | ······</table> | 351 | ······</table> |
| 352 | ···</body> | 352 | ···</body> |
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| 344 | ············<td·align="left"> | 344 | ············<td·align="left"> |
| 345 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 345 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 346 | ············<td·align="right"> | 346 | ············<td·align="right"> |
| 347 | ···············(Last·update: | 347 | ···············(Last·update: |
| 348 | ··············· | 348 | ···············7.1.2024) |
| 349 | ··············· | 349 | ··············· |
| 350 | ············</td> | 350 | ············</td> |
| 351 | ·········</tr> | 351 | ·········</tr> |
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| 272 | ············<td·align="left"> | 272 | ············<td·align="left"> |
| 273 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 273 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 274 | ············<td·align="right"> | 274 | ············<td·align="right"> |
| 275 | ···············(Last·update: | 275 | ···············(Last·update: |
| 276 | ··············· | 276 | ···············7.1.2024) |
| 277 | ··············· | 277 | ··············· |
| 278 | ············</td> | 278 | ············</td> |
| 279 | ·········</tr> | 279 | ·········</tr> |
| 280 | ······</table> | 280 | ······</table> |
| 281 | ···</body> | 281 | ···</body> |
| 282 | </html> | 282 | </html> |
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| 48 | ··········o·OMEGA | 48 | ··········o·OMEGA |
| 49 | ··················OMEGA {Real} | 49 | ··················OMEGA {Real} |
| 50 | ··················Long-range·parameter | 50 | ··················Long-range·parameter |
| 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 52 | ··················real. | 52 | ··················real. |
| 53 | ··················Default·value:·2.00000000E-001 | 53 | ··················Default·value:·2.00000000E-001 |
| 54 | =============================================================================== | 54 | =============================================================================== |
| 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 56 | page | 56 | page |
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| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
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| 747 | ···</body> | 747 | ···</body> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
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| 421 | ············<td·align="left"> | 421 | ············<td·align="left"> |
| 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
| 425 | ··············· | 425 | ···············7.1.2024) |
| 426 | ··············· | 426 | ··············· |
| 427 | ············</td> | 427 | ············</td> |
| 428 | ·········</tr> | 428 | ·········</tr> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
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| 428 | ············<td·align="left"> | 428 | ············<td·align="left"> |
| 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 430 | ············<td·align="right"> | 430 | ············<td·align="right"> |
| 431 | ···············(Last·update: | 431 | ···············(Last·update: |
| 432 | ··············· | 432 | ···············7.1.2024) |
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| 215 | ············<td·align="left"> | 215 | ············<td·align="left"> |
| 216 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 216 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 217 | ············<td·align="right"> | 217 | ············<td·align="right"> |
| 218 | ···············(Last·update: | 218 | ···············(Last·update: |
| 219 | ··············· | 219 | ···············7.1.2024) |
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| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
| 301 | ···············(Last·update: | 301 | ···············(Last·update: |
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| 150 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 150 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 151 | ············<td·align="right"> | 151 | ············<td·align="right"> |
| 152 | ···············(Last·update: | 152 | ···············(Last·update: |
| 153 | ··············· | 153 | ···············7.1.2024) |
| 154 | ··············· | 154 | ··············· |
| 155 | ············</td> | 155 | ············</td> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 555 | ············<td·align="left"> | 555 | ············<td·align="left"> |
| 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
| 558 | ···············(Last·update: | 558 | ···············(Last·update: |
| 559 | ··············· | 559 | ···············7.1.2024) |
| 560 | ··············· | 560 | ··············· |
| 561 | ············</td> | 561 | ············</td> |
| 562 | ·········</tr> | 562 | ·········</tr> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
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| 421 | ······<hr> | 421 | ······<hr> |
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| 423 | ·········<tr> | 423 | ·········<tr> |
| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
| 429 | ··············· | 429 | ··············· |
| 430 | ············</td> | 430 | ············</td> |
| 431 | ·········</tr> | 431 | ·········</tr> |
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| 433 | ···</body> | 433 | ···</body> |
| 434 | </html> | 434 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
| 749 | ·········</tr> | 749 | ·········</tr> |
| 750 | ······</table> | 750 | ······</table> |
| 751 | ···</body> | 751 | ···</body> |
| 752 | </html> | 752 | </html> |
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| 420 | ············<td·align="left"> | 420 | ············<td·align="left"> |
| 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
| 424 | ··············· | 424 | ···············7.1.2024) |
| 425 | ··············· | 425 | ··············· |
| 426 | ············</td> | 426 | ············</td> |
| 427 | ·········</tr> | 427 | ·········</tr> |
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| 430 | </html> | 430 | </html> |
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| 750 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 750 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 751 | ············<td·align="right"> | 751 | ············<td·align="right"> |
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| 754 | ··············· | 754 | ··············· |
| 755 | ············</td> | 755 | ············</td> |
| 756 | ·········</tr> | 756 | ·········</tr> |
| 757 | ······</table> | 757 | ······</table> |
| 758 | ···</body> | 758 | ···</body> |
| 759 | </html> | 759 | </html> |
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| 464 | ············<td·align="left"> | 464 | ············<td·align="left"> |
| 465 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 465 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 466 | ············<td·align="right"> | 466 | ············<td·align="right"> |
| 467 | ···············(Last·update: | 467 | ···············(Last·update: |
| 468 | ··············· | 468 | ···············7.1.2024) |
| 469 | ··············· | 469 | ··············· |
| 470 | ············</td> | 470 | ············</td> |
| 471 | ·········</tr> | 471 | ·········</tr> |
| 472 | ······</table> | 472 | ······</table> |
| 473 | ···</body> | 473 | ···</body> |
| 474 | </html> | 474 | </html> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 745 | ··············· | 745 | ···············7.1.2024) |
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| 747 | ············</td> | 747 | ············</td> |
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| 750 | ···</body> | 750 | ···</body> |
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| 389 | ············<td·align="left"> | 389 | ············<td·align="left"> |
| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 391 | ············<td·align="right"> | 391 | ············<td·align="right"> |
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| 393 | ··············· | 393 | ···············7.1.2024) |
| 394 | ··············· | 394 | ··············· |
| 395 | ············</td> | 395 | ············</td> |
| 396 | ·········</tr> | 396 | ·········</tr> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 555 | ············<td·align="left"> | 555 | ············<td·align="left"> |
| 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 457 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
| 459 | ···············(Last·update: | 459 | ···············(Last·update: |
| 460 | ··············· | 460 | ···············7.1.2024) |
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| 111 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 111 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 112 | ············<td·align="right"> | 112 | ············<td·align="right"> |
| 113 | ···············(Last·update: | 113 | ···············(Last·update: |
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| 115 | ··············· | 115 | ··············· |
| 116 | ············</td> | 116 | ············</td> |
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| 120 | </html> | 120 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1002 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1002 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1003 | ············<td·align="right"> | 1003 | ············<td·align="right"> |
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| 1007 | ············</td> | 1007 | ············</td> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 924 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 924 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 925 | ············<td·align="right"> | 925 | ············<td·align="right"> |
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| 364 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 364 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 365 | ············<td·align="right"> | 365 | ············<td·align="right"> |
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| 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 383 | ············<td·align="right"> | 383 | ············<td·align="right"> |
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| 921 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 921 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 182 | ············<td·align="right"> | 182 | ············<td·align="right"> |
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| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
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| 43 | ··········o·MIN | 43 | ··········o·MIN |
| 44 | ················MIN {Real} | 44 | ················MIN {Real} |
| 45 | ················Initial·guess·of·lower·bound·for·cutoff. | 45 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ················real. | 47 | ················real. |
| 48 | ················Default·value:·1.00000000E+001 | 48 | ················Default·value:·1.00000000E+001 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 444 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 444 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 445 | ············<td·align="right"> | 445 | ············<td·align="right"> |
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| 280 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 280 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 564 | ············<td·align="right"> | 564 | ············<td·align="right"> |
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| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
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| 44 | ·······················o···MP2_GPW | 44 | ·······················o···MP2_GPW |
| 45 | ·······························Use·the·GPW·approach·to·MP2. | 45 | ·······························Use·the·GPW·approach·to·MP2. |
| 46 | ·······················o···NONE | 46 | ·······················o···NONE |
| 47 | ·······························Skip·MP2·calculation. | 47 | ·······························Skip·MP2·calculation. |
| 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] | 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] |
| 49 | ···················[DelBen2013] | 49 | ···················[DelBen2013] |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 432 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
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| 335 | ············<td·align="right"> | 335 | ············<td·align="right"> |
| 336 | ···············(Last·update: | 336 | ···············(Last·update: |
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| 192 | ············<td·align="right"> | 192 | ············<td·align="right"> |
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| 274 | ············<td·align="right"> | 274 | ············<td·align="right"> |
| 275 | ···············(Last·update: | 275 | ···············(Last·update: |
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| 220 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 220 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 221 | ············<td·align="right"> | 221 | ············<td·align="right"> |
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| 190 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
| 391 | ···············(Last·update: | 391 | ···············(Last·update: |
| 392 | ··············· | 392 | ···············7.1.2024) |
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| 423 | ············<td·align="left"> | 423 | ············<td·align="left"> |
| 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 425 | ············<td·align="right"> | 425 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 431 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 431 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 432 | ············<td·align="right"> | 432 | ············<td·align="right"> |
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| 434 | ··············· | 434 | ···············7.1.2024) |
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| 218 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 218 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
| 221 | ··············· | 221 | ···············7.1.2024) |
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| 223 | ············</td> | 223 | ············</td> |
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| 300 | ············<td·align="left"> | 300 | ············<td·align="left"> |
| 301 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 301 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 302 | ············<td·align="right"> | 302 | ············<td·align="right"> |
| 303 | ···············(Last·update: | 303 | ···············(Last·update: |
| 304 | ··············· | 304 | ···············7.1.2024) |
| 305 | ··············· | 305 | ··············· |
| 306 | ············</td> | 306 | ············</td> |
| 307 | ·········</tr> | 307 | ·········</tr> |
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| 151 | ············<td·align="left"> | 151 | ············<td·align="left"> |
| 152 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 152 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 153 | ············<td·align="right"> | 153 | ············<td·align="right"> |
| 154 | ···············(Last·update: | 154 | ···············(Last·update: |
| 155 | ··············· | 155 | ···············7.1.2024) |
| 156 | ··············· | 156 | ··············· |
| 157 | ············</td> | 157 | ············</td> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
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| 382 | ······<hr> | 382 | ······<hr> |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
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| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 740 | ······<hr> | 740 | ······<hr> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 554 | ······<hr> | 554 | ······<hr> |
| 555 | ······<table·class="default"·summary="footer"> | 555 | ······<table·class="default"·summary="footer"> |
| 556 | ·········<tr> | 556 | ·········<tr> |
| 557 | ············<td·align="left"> | 557 | ············<td·align="left"> |
| 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 559 | ············<td·align="right"> | 559 | ············<td·align="right"> |
| 560 | ···············(Last·update: | 560 | ···············(Last·update: |
| 561 | ··············· | 561 | ···············7.1.2024) |
| 562 | ··············· | 562 | ··············· |
| 563 | ············</td> | 563 | ············</td> |
| 564 | ·········</tr> | 564 | ·········</tr> |
| 565 | ······</table> | 565 | ······</table> |
| 566 | ···</body> | 566 | ···</body> |
| 567 | </html> | 567 | </html> |
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| 740 | ······<hr> | 740 | ······<hr> |
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| 742 | ·········<tr> | 742 | ·········<tr> |
| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 423 | ······<hr> | 423 | ······<hr> |
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| 425 | ·········<tr> | 425 | ·········<tr> |
| 426 | ············<td·align="left"> | 426 | ············<td·align="left"> |
| 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 428 | ············<td·align="right"> | 428 | ············<td·align="right"> |
| 429 | ···············(Last·update: | 429 | ···············(Last·update: |
| 430 | ··············· | 430 | ···············7.1.2024) |
| 431 | ··············· | 431 | ··············· |
| 432 | ············</td> | 432 | ············</td> |
| 433 | ·········</tr> | 433 | ·········</tr> |
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| 435 | ···</body> | 435 | ···</body> |
| 436 | </html> | 436 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
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| 423 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 423 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 424 | ············<td·align="right"> | 424 | ············<td·align="right"> |
| 425 | ···············(Last·update: | 425 | ···············(Last·update: |
| 426 | ··············· | 426 | ···············7.1.2024) |
| 427 | ··············· | 427 | ··············· |
| 428 | ············</td> | 428 | ············</td> |
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| 752 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 752 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 753 | ············<td·align="right"> | 753 | ············<td·align="right"> |
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| 467 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 467 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 468 | ············<td·align="right"> | 468 | ············<td·align="right"> |
| 469 | ···············(Last·update: | 469 | ···············(Last·update: |
| 470 | ··············· | 470 | ···············7.1.2024) |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
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| 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 393 | ············<td·align="right"> | 393 | ············<td·align="right"> |
| 394 | ···············(Last·update: | 394 | ···············(Last·update: |
| 395 | ··············· | 395 | ···············7.1.2024) |
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| 397 | ············</td> | 397 | ············</td> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 556 | ·········<tr> | 556 | ·········<tr> |
| 557 | ············<td·align="left"> | 557 | ············<td·align="left"> |
| 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 559 | ············<td·align="right"> | 559 | ············<td·align="right"> |
| 560 | ···············(Last·update: | 560 | ···············(Last·update: |
| 561 | ··············· | 561 | ···············7.1.2024) |
| 562 | ··············· | 562 | ··············· |
| 563 | ············</td> | 563 | ············</td> |
| 564 | ·········</tr> | 564 | ·········</tr> |
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| 566 | ···</body> | 566 | ···</body> |
| 567 | </html> | 567 | </html> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
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| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 680 | ············<td·align="left"> | 680 | ············<td·align="left"> |
| 681 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 681 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 682 | ············<td·align="right"> | 682 | ············<td·align="right"> |
| 683 | ···············(Last·update: | 683 | ···············(Last·update: |
| 684 | ··············· | 684 | ···············7.1.2024) |
| 685 | ··············· | 685 | ··············· |
| 686 | ············</td> | 686 | ············</td> |
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| 688 | ······</table> | 688 | ······</table> |
| 689 | ···</body> | 689 | ···</body> |
| 690 | </html> | 690 | </html> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 534 | ············<td·align="left"> | 534 | ············<td·align="left"> |
| 535 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 535 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 536 | ············<td·align="right"> | 536 | ············<td·align="right"> |
| 537 | ···············(Last·update: | 537 | ···············(Last·update: |
| 538 | ··············· | 538 | ···············7.1.2024) |
| 539 | ··············· | 539 | ··············· |
| 540 | ············</td> | 540 | ············</td> |
| 541 | ·········</tr> | 541 | ·········</tr> |
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| 543 | ···</body> | 543 | ···</body> |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
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| 750 | ··············· | 750 | ···············7.1.2024) |
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| 423 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 423 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 424 | ············<td·align="right"> | 424 | ············<td·align="right"> |
| 425 | ···············(Last·update: | 425 | ···············(Last·update: |
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| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
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| 458 | ············<td·align="left"> | 458 | ············<td·align="left"> |
| 459 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 459 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 460 | ············<td·align="right"> | 460 | ············<td·align="right"> |
| 461 | ···············(Last·update: | 461 | ···············(Last·update: |
| 462 | ··············· | 462 | ···············7.1.2024) |
| 463 | ··············· | 463 | ··············· |
| 464 | ············</td> | 464 | ············</td> |
| 465 | ·········</tr> | 465 | ·········</tr> |
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| 467 | ···</body> | 467 | ···</body> |
| 468 | </html> | 468 | </html> |
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| 109 | ······<hr> | 109 | ······<hr> |
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| 111 | ·········<tr> | 111 | ·········<tr> |
| 112 | ············<td·align="left"> | 112 | ············<td·align="left"> |
| 113 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 113 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 114 | ············<td·align="right"> | 114 | ············<td·align="right"> |
| 115 | ···············(Last·update: | 115 | ···············(Last·update: |
| 116 | ··············· | 116 | ···············7.1.2024) |
| 117 | ··············· | 117 | ··············· |
| 118 | ············</td> | 118 | ············</td> |
| 119 | ·········</tr> | 119 | ·········</tr> |
| 120 | ······</table> | 120 | ······</table> |
| 121 | ···</body> | 121 | ···</body> |
| 122 | </html> | 122 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1003 | ············<td·align="left"> | 1003 | ············<td·align="left"> |
| 1004 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1004 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1005 | ············<td·align="right"> | 1005 | ············<td·align="right"> |
| 1006 | ···············(Last·update: | 1006 | ···············(Last·update: |
| 1007 | ··············· | 1007 | ···············7.1.2024) |
| 1008 | ··············· | 1008 | ··············· |
| 1009 | ············</td> | 1009 | ············</td> |
| 1010 | ·········</tr> | 1010 | ·········</tr> |
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| 1012 | ···</body> | 1012 | ···</body> |
| 1013 | </html> | 1013 | </html> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
| 748 | ·········</tr> | 748 | ·········</tr> |
| 749 | ······</table> | 749 | ······</table> |
| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 386 | ······<hr> | 386 | ······<hr> |
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| 388 | ·········<tr> | 388 | ·········<tr> |
| 389 | ············<td·align="left"> | 389 | ············<td·align="left"> |
| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 391 | ············<td·align="right"> | 391 | ············<td·align="right"> |
| 392 | ···············(Last·update: | 392 | ···············(Last·update: |
| 393 | ··············· | 393 | ···············7.1.2024) |
| 394 | ··············· | 394 | ··············· |
| 395 | ············</td> | 395 | ············</td> |
| 396 | ·········</tr> | 396 | ·········</tr> |
| 397 | ······</table> | 397 | ······</table> |
| 398 | ···</body> | 398 | ···</body> |
| 399 | </html> | 399 | </html> |
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| 924 | ·········<tr> | 924 | ·········<tr> |
| 925 | ············<td·align="left"> | 925 | ············<td·align="left"> |
| 926 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 926 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 927 | ············<td·align="right"> | 927 | ············<td·align="right"> |
| 928 | ···············(Last·update: | 928 | ···············(Last·update: |
| 929 | ··············· | 929 | ···············7.1.2024) |
| 930 | ··············· | 930 | ··············· |
| 931 | ············</td> | 931 | ············</td> |
| 932 | ·········</tr> | 932 | ·········</tr> |
| 933 | ······</table> | 933 | ······</table> |
| 934 | ···</body> | 934 | ···</body> |
| 935 | </html> | 935 | </html> |
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| 290 | ······<hr> | 290 | ······<hr> |
| 291 | ······<table·class="default"·summary="footer"> | 291 | ······<table·class="default"·summary="footer"> |
| 292 | ·········<tr> | 292 | ·········<tr> |
| 293 | ············<td·align="left"> | 293 | ············<td·align="left"> |
| 294 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 294 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 295 | ············<td·align="right"> | 295 | ············<td·align="right"> |
| 296 | ···············(Last·update: | 296 | ···············(Last·update: |
| 297 | ··············· | 297 | ···············7.1.2024) |
| 298 | ··············· | 298 | ··············· |
| 299 | ············</td> | 299 | ············</td> |
| 300 | ·········</tr> | 300 | ·········</tr> |
| 301 | ······</table> | 301 | ······</table> |
| 302 | ···</body> | 302 | ···</body> |
| 303 | </html> | 303 | </html> |
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| 263 | ······<hr> | 263 | ······<hr> |
| 264 | ······<table·class="default"·summary="footer"> | 264 | ······<table·class="default"·summary="footer"> |
| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 108 | ······<hr> | 108 | ······<hr> |
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| 110 | ·········<tr> | 110 | ·········<tr> |
| 111 | ············<td·align="left"> | 111 | ············<td·align="left"> |
| 112 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 112 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 113 | ············<td·align="right"> | 113 | ············<td·align="right"> |
| 114 | ···············(Last·update: | 114 | ···············(Last·update: |
| 115 | ··············· | 115 | ···············7.1.2024) |
| 116 | ··············· | 116 | ··············· |
| 117 | ············</td> | 117 | ············</td> |
| 118 | ·········</tr> | 118 | ·········</tr> |
| 119 | ······</table> | 119 | ······</table> |
| 120 | ···</body> | 120 | ···</body> |
| 121 | </html> | 121 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] | 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 516 | ······<hr> | 516 | ······<hr> |
| 517 | ······<table·class="default"·summary="footer"> | 517 | ······<table·class="default"·summary="footer"> |
| 518 | ·········<tr> | 518 | ·········<tr> |
| 519 | ············<td·align="left"> | 519 | ············<td·align="left"> |
| 520 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 520 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 521 | ············<td·align="right"> | 521 | ············<td·align="right"> |
| 522 | ···············(Last·update: | 522 | ···············(Last·update: |
| 523 | ··············· | 523 | ···············7.1.2024) |
| 524 | ··············· | 524 | ··············· |
| 525 | ············</td> | 525 | ············</td> |
| 526 | ·········</tr> | 526 | ·········</tr> |
| 527 | ······</table> | 527 | ······</table> |
| 528 | ···</body> | 528 | ···</body> |
| 529 | </html> | 529 | </html> |
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| 237 | ······<hr> | 237 | ······<hr> |
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| 239 | ·········<tr> | 239 | ·········<tr> |
| 240 | ············<td·align="left"> | 240 | ············<td·align="left"> |
| 241 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 241 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 242 | ············<td·align="right"> | 242 | ············<td·align="right"> |
| 243 | ···············(Last·update: | 243 | ···············(Last·update: |
| 244 | ··············· | 244 | ···············7.1.2024) |
| 245 | ··············· | 245 | ··············· |
| 246 | ············</td> | 246 | ············</td> |
| 247 | ·········</tr> | 247 | ·········</tr> |
| 248 | ······</table> | 248 | ······</table> |
| 249 | ···</body> | 249 | ···</body> |
| 250 | </html> | 250 | </html> |
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| 275 | ······<hr> | 275 | ······<hr> |
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| 277 | ·········<tr> | 277 | ·········<tr> |
| 278 | ············<td·align="left"> | 278 | ············<td·align="left"> |
| 279 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 279 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 280 | ············<td·align="right"> | 280 | ············<td·align="right"> |
| 281 | ···············(Last·update: | 281 | ···············(Last·update: |
| 282 | ··············· | 282 | ···············7.1.2024) |
| 283 | ··············· | 283 | ··············· |
| 284 | ············</td> | 284 | ············</td> |
| 285 | ·········</tr> | 285 | ·········</tr> |
| 286 | ······</table> | 286 | ······</table> |
| 287 | ···</body> | 287 | ···</body> |
| 288 | </html> | 288 | </html> |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
| 228 | ··············· | 228 | ···············7.1.2024) |
| 229 | ··············· | 229 | ··············· |
| 230 | ············</td> | 230 | ············</td> |
| 231 | ·········</tr> | 231 | ·········</tr> |
| 232 | ······</table> | 232 | ······</table> |
| 233 | ···</body> | 233 | ···</body> |
| 234 | </html> | 234 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 310 | ············<td·align="left"> | 310 | ············<td·align="left"> |
| 311 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 311 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 312 | ············<td·align="right"> | 312 | ············<td·align="right"> |
| 313 | ···············(Last·update: | 313 | ···············(Last·update: |
| 314 | ··············· | 314 | ···············7.1.2024) |
| 315 | ··············· | 315 | ··············· |
| 316 | ············</td> | 316 | ············</td> |
| 317 | ·········</tr> | 317 | ·········</tr> |
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| 319 | ···</body> | 319 | ···</body> |
| 320 | </html> | 320 | </html> |
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| 261 | ············<td·align="left"> | 261 | ············<td·align="left"> |
| 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 263 | ············<td·align="right"> | 263 | ············<td·align="right"> |
| 264 | ···············(Last·update: | 264 | ···············(Last·update: |
| 265 | ··············· | 265 | ···············7.1.2024) |
| 266 | ··············· | 266 | ··············· |
| 267 | ············</td> | 267 | ············</td> |
| 268 | ·········</tr> | 268 | ·········</tr> |
| 269 | ······</table> | 269 | ······</table> |
| 270 | ···</body> | 270 | ···</body> |
| 271 | </html> | 271 | </html> |
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| 45 | ··········o·SCALE_X | 45 | ··········o·SCALE_X |
| 46 | ····················SCALE_X {Real} | 46 | ····················SCALE_X {Real} |
| 47 | ····················scales·the·exchange·part·of·the·functional | 47 | ····················scales·the·exchange·part·of·the·functional |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·real. | 49 | ····················one·real. |
| 50 | ····················Default·value:·1.00000000E+000 | 50 | ····················Default·value:·1.00000000E+000 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
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| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 257 | ············<td·align="left"> | 257 | ············<td·align="left"> |
| 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
| 261 | ··············· | 261 | ···············7.1.2024) |
| 262 | ··············· | 262 | ··············· |
| 263 | ············</td> | 263 | ············</td> |
| 264 | ·········</tr> | 264 | ·········</tr> |
| 265 | ······</table> | 265 | ······</table> |
| 266 | ···</body> | 266 | ···</body> |
| 267 | </html> | 267 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 229 | ·········<tr> | 229 | ·········<tr> |
| 230 | ············<td·align="left"> | 230 | ············<td·align="left"> |
| 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 232 | ············<td·align="right"> | 232 | ············<td·align="right"> |
| 233 | ···············(Last·update: | 233 | ···············(Last·update: |
| 234 | ··············· | 234 | ···············7.1.2024) |
| 235 | ··············· | 235 | ··············· |
| 236 | ············</td> | 236 | ············</td> |
| 237 | ·········</tr> | 237 | ·········</tr> |
| 238 | ······</table> | 238 | ······</table> |
| 239 | ···</body> | 239 | ···</body> |
| 240 | </html> | 240 | </html> |
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| 239 | ············<td·align="left"> | 239 | ············<td·align="left"> |
| 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 241 | ············<td·align="right"> | 241 | ············<td·align="right"> |
| 242 | ···············(Last·update: | 242 | ···············(Last·update: |
| 243 | ··············· | 243 | ···············7.1.2024) |
| 244 | ··············· | 244 | ··············· |
| 245 | ············</td> | 245 | ············</td> |
| 246 | ·········</tr> | 246 | ·········</tr> |
| 247 | ······</table> | 247 | ······</table> |
| 248 | ···</body> | 248 | ···</body> |
| 249 | </html> | 249 | </html> |
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| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 253 | ······<hr> | 253 | ······<hr> |
| 254 | ······<table·class="default"·summary="footer"> | 254 | ······<table·class="default"·summary="footer"> |
| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_C | 27 | ··········o·SCALE_C |
| 28 | ····················SCALE_C {Real} | 28 | ····················SCALE_C {Real} |
| 29 | ····················scales·the·correlation·part·of·the·functional | 29 | ····················scales·the·correlation·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·LAMBDA | 27 | ··········o·LAMBDA |
| 28 | ···················LAMBDA {Real} | 28 | ···················LAMBDA {Real} |
| 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. | 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. |
| 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 31 | ···················real. | 31 | ···················real. |
| 32 | ···················Default·value:·1.00000000E+000 | 32 | ···················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 283 | ······<hr> | 283 | ······<hr> |
| 284 | ······<table·class="default"·summary="footer"> | 284 | ······<table·class="default"·summary="footer"> |
| 285 | ·········<tr> | 285 | ·········<tr> |
| 286 | ············<td·align="left"> | 286 | ············<td·align="left"> |
| 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 288 | ············<td·align="right"> | 288 | ············<td·align="right"> |
| 289 | ···············(Last·update: | 289 | ···············(Last·update: |
| 290 | ··············· | 290 | ···············7.1.2024) |
| 291 | ··············· | 291 | ··············· |
| 292 | ············</td> | 292 | ············</td> |
| 293 | ·········</tr> | 293 | ·········</tr> |
| 294 | ······</table> | 294 | ······</table> |
| 295 | ···</body> | 295 | ···</body> |
| 296 | </html> | 296 | </html> |
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| 47 | ··········o·SCALE_X | 47 | ··········o·SCALE_X |
| 48 | ····················SCALE_X {Real} | 48 | ····················SCALE_X {Real} |
| 49 | ····················scales·the·exchange·part·of·the·functional | 49 | ····················scales·the·exchange·part·of·the·functional |
| 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 51 | ····················one·real. | 51 | ····················one·real. |
| 52 | ····················Default·value:·1.00000000E+000 | 52 | ····················Default·value:·1.00000000E+000 |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 178 | ······<hr> | 178 | ······<hr> |
| 179 | ······<table·class="default"·summary="footer"> | 179 | ······<table·class="default"·summary="footer"> |
| 180 | ·········<tr> | 180 | ·········<tr> |
| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
| 189 | ······</table> | 189 | ······</table> |
| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 26 | ··········o·SCALE_C | 26 | ··········o·SCALE_C |
| 27 | ····················SCALE_C {Real} | 27 | ····················SCALE_C {Real} |
| 28 | ····················scales·the·correlation·part·of·the·functional | 28 | ····················scales·the·correlation·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 149 | ······<hr> | 149 | ······<hr> |
| 150 | ······<table·class="default"·summary="footer"> | 150 | ······<table·class="default"·summary="footer"> |
| 151 | ·········<tr> | 151 | ·········<tr> |
| 152 | ············<td·align="left"> | 152 | ············<td·align="left"> |
| 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 154 | ············<td·align="right"> | 154 | ············<td·align="right"> |
| 155 | ···············(Last·update: | 155 | ···············(Last·update: |
| 156 | ··············· | 156 | ···············7.1.2024) |
| 157 | ··············· | 157 | ··············· |
| 158 | ············</td> | 158 | ············</td> |
| 159 | ·········</tr> | 159 | ·········</tr> |
| 160 | ······</table> | 160 | ······</table> |
| 161 | ···</body> | 161 | ···</body> |
| 162 | </html> | 162 | </html> |
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| 288 | ······<hr> | 288 | ······<hr> |
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| 290 | ·········<tr> | 290 | ·········<tr> |
| 291 | ············<td·align="left"> | 291 | ············<td·align="left"> |
| 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 293 | ············<td·align="right"> | 293 | ············<td·align="right"> |
| 294 | ···············(Last·update: | 294 | ···············(Last·update: |
| 295 | ··············· | 295 | ···············7.1.2024) |
| 296 | ··············· | 296 | ··············· |
| 297 | ············</td> | 297 | ············</td> |
| 298 | ·········</tr> | 298 | ·········</tr> |
| 299 | ······</table> | 299 | ······</table> |
| 300 | ···</body> | 300 | ···</body> |
| 301 | </html> | 301 | </html> |
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| 53 | ··········o·SCALE_X | 53 | ··········o·SCALE_X |
| 54 | ····················SCALE_X {Real} | 54 | ····················SCALE_X {Real} |
| 55 | ····················scales·the·exchange·part·of·the·functional | 55 | ····················scales·the·exchange·part·of·the·functional |
| 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ····················one·real. | 57 | ····················one·real. |
| 58 | ····················Default·value:·1.00000000E+000 | 58 | ····················Default·value:·1.00000000E+000 |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 219 | ······<hr> | 219 | ······<hr> |
| 220 | ······<table·class="default"·summary="footer"> | 220 | ······<table·class="default"·summary="footer"> |
| 221 | ·········<tr> | 221 | ·········<tr> |
| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 246 | ······<hr> | 246 | ······<hr> |
| 247 | ······<table·class="default"·summary="footer"> | 247 | ······<table·class="default"·summary="footer"> |
| 248 | ·········<tr> | 248 | ·········<tr> |
| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
| 254 | ··············· | 254 | ··············· |
| 255 | ············</td> | 255 | ············</td> |
| 256 | ·········</tr> | 256 | ·········</tr> |
| 257 | ······</table> | 257 | ······</table> |
| 258 | ···</body> | 258 | ···</body> |
| 259 | </html> | 259 | </html> |
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| 40 | ··········o·SCALE | 40 | ··········o·SCALE |
| 41 | ··················SCALE {Real} | 41 | ··················SCALE {Real} |
| 42 | ··················Scaling·of·the·energy·functional | 42 | ··················Scaling·of·the·energy·functional |
| 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 44 | ··················real. | 44 | ··················real. |
| 45 | ··················Default·value:·1.00000000E+000 | 45 | ··················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 256 | ······<hr> | 256 | ······<hr> |
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| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_C | 41 | ··········o·SCALE_C |
| 42 | ····················SCALE_C {Real} | 42 | ····················SCALE_C {Real} |
| 43 | ····················scales·the·correlation·part·of·the·functional | 43 | ····················scales·the·correlation·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 326 | ······<hr> | 326 | ······<hr> |
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| 328 | ·········<tr> | 328 | ·········<tr> |
| 329 | ············<td·align="left"> | 329 | ············<td·align="left"> |
| 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 331 | ············<td·align="right"> | 331 | ············<td·align="right"> |
| 332 | ···············(Last·update: | 332 | ···············(Last·update: |
| 333 | ··············· | 333 | ···············7.1.2024) |
| 334 | ··············· | 334 | ··············· |
| 335 | ············</td> | 335 | ············</td> |
| 336 | ·········</tr> | 336 | ·········</tr> |
| 337 | ······</table> | 337 | ······</table> |
| 338 | ···</body> | 338 | ···</body> |
| 339 | </html> | 339 | </html> |
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| 56 | ··········o·SCALE_X | 56 | ··········o·SCALE_X |
| 57 | ····················SCALE_X {Real} | 57 | ····················SCALE_X {Real} |
| 58 | ····················scales·the·exchange·part·of·the·functional | 58 | ····················scales·the·exchange·part·of·the·functional |
| 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 60 | ····················one·real. | 60 | ····················one·real. |
| 61 | ····················Default·value:·1.00000000E+000 | 61 | ····················Default·value:·1.00000000E+000 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 223 | ·········<tr> | 223 | ·········<tr> |
| 224 | ············<td·align="left"> | 224 | ············<td·align="left"> |
| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
| 228 | ··············· | 228 | ···············7.1.2024) |
| 229 | ··············· | 229 | ··············· |
| 230 | ············</td> | 230 | ············</td> |
| 231 | ·········</tr> | 231 | ·········</tr> |
| 232 | ······</table> | 232 | ······</table> |
| 233 | ···</body> | 233 | ···</body> |
| 234 | </html> | 234 | </html> |
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| 35 | ··········o·SCALE_X | 35 | ··········o·SCALE_X |
| 36 | ····················SCALE_X {Real} | 36 | ····················SCALE_X {Real} |
| 37 | ····················scales·the·exchange·part·of·the·functional | 37 | ····················scales·the·exchange·part·of·the·functional |
| 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 39 | ····················one·real. | 39 | ····················one·real. |
| 40 | ····················Default·value:·1.00000000E+000 | 40 | ····················Default·value:·1.00000000E+000 |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 43 | ··········o·SCALE_C | 43 | ··········o·SCALE_C |
| 44 | ····················SCALE_C {Real} | 44 | ····················SCALE_C {Real} |
| 45 | ····················scales·the·correlation·part·of·the·functional | 45 | ····················scales·the·correlation·part·of·the·functional |
| 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 47 | ····················one·real. | 47 | ····················one·real. |
| 48 | ····················Default·value:·1.00000000E+000 | 48 | ····················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 216 | ············<td·align="left"> | 216 | ············<td·align="left"> |
| 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
| 221 | ··············· | 221 | ··············· |
| 222 | ············</td> | 222 | ············</td> |
| 223 | ·········</tr> | 223 | ·········</tr> |
| 224 | ······</table> | 224 | ······</table> |
| 225 | ···</body> | 225 | ···</body> |
| 226 | </html> | 226 | </html> |
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| 34 | ···············XA {Real} | 34 | ···············XA {Real} |
| 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, | 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, |
| 36 | ···············just·the·mixing) | 36 | ···············just·the·mixing) |
| 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 38 | ···············real. | 38 | ···············real. |
| 39 | ···············Default·value:·6.66666667E-001 | 39 | ···············Default·value:·6.66666667E-001 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
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| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
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| 283 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 283 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 284 | ············<td·align="right"> | 284 | ············<td·align="right"> |
| 285 | ···············(Last·update: | 285 | ···············(Last·update: |
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| 292 | </html> | 292 | </html> |
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| 367 | ············<td·align="left"> | 367 | ············<td·align="left"> |
| 368 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 368 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 369 | ············<td·align="right"> | 369 | ············<td·align="right"> |
| 370 | ···············(Last·update: | 370 | ···············(Last·update: |
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| 377 | </html> | 377 | </html> |
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| 208 | ············<td·align="left"> | 208 | ············<td·align="left"> |
| 209 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 209 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 210 | ············<td·align="right"> | 210 | ············<td·align="right"> |
| 211 | ···············(Last·update: | 211 | ···············(Last·update: |
| 212 | ··············· | 212 | ···············7.1.2024) |
| 213 | ··············· | 213 | ··············· |
| 214 | ············</td> | 214 | ············</td> |
| 215 | ·········</tr> | 215 | ·········</tr> |
| 216 | ······</table> | 216 | ······</table> |
| 217 | ···</body> | 217 | ···</body> |
| 218 | </html> | 218 | </html> |
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| 32 | ··········o·K_RHO | 32 | ··········o·K_RHO |
| 33 | ··················K_RHO {Real} | 33 | ··················K_RHO {Real} |
| 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). | 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). |
| 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ··················real. | 36 | ··················real. |
| 37 | ··················Default·value:·4.20000000E-001 | 37 | ··················Default·value:·4.20000000E-001 |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 185 | ············<td·align="left"> | 185 | ············<td·align="left"> |
| 186 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 186 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 187 | ············<td·align="right"> | 187 | ············<td·align="right"> |
| 188 | ···············(Last·update: | 188 | ···············(Last·update: |
| 189 | ··············· | 189 | ···············7.1.2024) |
| 190 | ··············· | 190 | ··············· |
| 191 | ············</td> | 191 | ············</td> |
| 192 | ·········</tr> | 192 | ·········</tr> |
| 193 | ······</table> | 193 | ······</table> |
| 194 | ···</body> | 194 | ···</body> |
| 195 | </html> | 195 | </html> |
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| 31 | ·······················o···SOE | 31 | ·······················o···SOE |
| 32 | ·······························Without·description,·yet. | 32 | ·······························Without·description,·yet. |
| 33 | ·······················o···SUM_EIGENVALUES | 33 | ·······················o···SUM_EIGENVALUES |
| 34 | ·······························Without·description,·yet. | 34 | ·······························Without·description,·yet. |
| 35 | ·······················o···XC_FUNCTIONAL | 35 | ·······················o···XC_FUNCTIONAL |
| 36 | ·······························Without·description,·yet. | 36 | ·······························Without·description,·yet. |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 39 | page | 39 | page |
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| 395 | ············<td·align="left"> | 395 | ············<td·align="left"> |
| 396 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 396 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 397 | ············<td·align="right"> | 397 | ············<td·align="right"> |
| 398 | ···············(Last·update: | 398 | ···············(Last·update: |
| 399 | ··············· | 399 | ···············7.1.2024) |
| 400 | ··············· | 400 | ··············· |
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| 823 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 823 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 824 | ············<td·align="right"> | 824 | ············<td·align="right"> |
| 825 | ···············(Last·update: | 825 | ···············(Last·update: |
| 826 | ··············· | 826 | ···············7.1.2024) |
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| 317 | ············<td·align="left"> | 317 | ············<td·align="left"> |
| 318 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 318 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 319 | ············<td·align="right"> | 319 | ············<td·align="right"> |
| 320 | ···············(Last·update: | 320 | ···············(Last·update: |
| 321 | ··············· | 321 | ···············7.1.2024) |
| 322 | ··············· | 322 | ··············· |
| 323 | ············</td> | 323 | ············</td> |
| 324 | ·········</tr> | 324 | ·········</tr> |
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| 304 | ············<td·align="left"> | 304 | ············<td·align="left"> |
| 305 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 305 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 306 | ············<td·align="right"> | 306 | ············<td·align="right"> |
| 307 | ···············(Last·update: | 307 | ···············(Last·update: |
| 308 | ··············· | 308 | ···············7.1.2024) |
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| 310 | ············</td> | 310 | ············</td> |
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| 324 | ············<td·align="left"> | 324 | ············<td·align="left"> |
| 325 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 325 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 326 | ············<td·align="right"> | 326 | ············<td·align="right"> |
| 327 | ···············(Last·update: | 327 | ···············(Last·update: |
| 328 | ··············· | 328 | ···············7.1.2024) |
| 329 | ··············· | 329 | ··············· |
| 330 | ············</td> | 330 | ············</td> |
| 331 | ·········</tr> | 331 | ·········</tr> |
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| 333 | ···</body> | 333 | ···</body> |
| 334 | </html> | 334 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 462 | ············<td·align="left"> | 462 | ············<td·align="left"> |
| 463 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 463 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 464 | ············<td·align="right"> | 464 | ············<td·align="right"> |
| 465 | ···············(Last·update: | 465 | ···············(Last·update: |
| 466 | ··············· | 466 | ···············7.1.2024) |
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| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
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| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
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| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·DFT·/·TRANSPORT·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·DFT·/·TRANSPORT·/·PRINT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·CURRENT | 13 | ··········o·CURRENT |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 1365 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1365 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1366 | ············<td·align="right"> | 1366 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 553 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 553 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 554 | ············<td·align="right"> | 554 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 418 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 418 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 419 | ············<td·align="right"> | 419 | ············<td·align="right"> |
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| 747 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
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| 461 | ············<td·align="left"> | 461 | ············<td·align="left"> |
| 462 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 462 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 463 | ············<td·align="right"> | 463 | ············<td·align="right"> |
| 464 | ···············(Last·update: | 464 | ···············(Last·update: |
| 465 | ··············· | 465 | ···············7.1.2024) |
| 466 | ··············· | 466 | ··············· |
| 467 | ············</td> | 467 | ············</td> |
| 468 | ·········</tr> | 468 | ·········</tr> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 390 | ··············· | 390 | ···············7.1.2024) |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 552 | ············<td·align="left"> | 552 | ············<td·align="left"> |
| 553 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 553 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 554 | ············<td·align="right"> | 554 | ············<td·align="right"> |
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| 556 | ··············· | 556 | ···············7.1.2024) |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 675 | ············<td·align="left"> | 675 | ············<td·align="left"> |
| 676 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 676 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 677 | ············<td·align="right"> | 677 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 20 | ··········o·WANNIER_CENTERS | 20 | ··········o·WANNIER_CENTERS |
| 21 | ··········o·WANNIER_CUBES | 21 | ··········o·WANNIER_CUBES |
| 22 | ··········o·WANNIER_SPREADS | 22 | ··········o·WANNIER_SPREADS |
| 23 | ··········o·WANNIER_STATES | 23 | ··········o·WANNIER_STATES |
| 24 | ····*·****·Keywords·**** | 24 | ····*·****·Keywords·**** |
| 25 | ··········o·none | 25 | ··········o·none |
| 26 | =============================================================================== | 26 | =============================================================================== |
| 27 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 27 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 28 | page | 28 | page |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 529 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 529 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 530 | ············<td·align="right"> | 530 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 427 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 427 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 428 | ············<td·align="right"> | 428 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 376 | ······<hr> | 376 | ······<hr> |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 104 | ······<hr> | 104 | ······<hr> |
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| 106 | ·········<tr> | 106 | ·········<tr> |
| 107 | ············<td·align="left"> | 107 | ············<td·align="left"> |
| 108 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 108 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 109 | ············<td·align="right"> | 109 | ············<td·align="right"> |
| 110 | ···············(Last·update: | 110 | ···············(Last·update: |
| 111 | ··············· | 111 | ···············7.1.2024) |
| 112 | ··············· | 112 | ··············· |
| 113 | ············</td> | 113 | ············</td> |
| 114 | ·········</tr> | 114 | ·········</tr> |
| 115 | ······</table> | 115 | ······</table> |
| 116 | ···</body> | 116 | ···</body> |
| 117 | </html> | 117 | </html> |
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| 20 | ··········o·WANNIER_CUBES | 20 | ··········o·WANNIER_CUBES |
| 21 | ··········o·WANNIER_SPREADS | 21 | ··········o·WANNIER_SPREADS |
| 22 | ··········o·XAS_SPECTRUM | 22 | ··········o·XAS_SPECTRUM |
| 23 | ··········o·XES_SPECTRUM | 23 | ··········o·XES_SPECTRUM |
| 24 | ····*·****·Keywords·**** | 24 | ····*·****·Keywords·**** |
| 25 | ··········o·none | 25 | ··········o·none |
| 26 | =============================================================================== | 26 | =============================================================================== |
| 27 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 27 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 28 | page | 28 | page |
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| 420 | ······<hr> | 420 | ······<hr> |
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| 422 | ·········<tr> | 422 | ·········<tr> |
| 423 | ············<td·align="left"> | 423 | ············<td·align="left"> |
| 424 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 424 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 425 | ············<td·align="right"> | 425 | ············<td·align="right"> |
| 426 | ···············(Last·update: | 426 | ···············(Last·update: |
| 427 | ··············· | 427 | ···············7.1.2024) |
| 428 | ··············· | 428 | ··············· |
| 429 | ············</td> | 429 | ············</td> |
| 430 | ·········</tr> | 430 | ·········</tr> |
| 431 | ······</table> | 431 | ······</table> |
| 432 | ···</body> | 432 | ···</body> |
| 433 | </html> | 433 | </html> |
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| 834 | ·········<tr> | 834 | ·········<tr> |
| 835 | ············<td·align="left"> | 835 | ············<td·align="left"> |
| 836 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 836 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 837 | ············<td·align="right"> | 837 | ············<td·align="right"> |
| 838 | ···············(Last·update: | 838 | ···············(Last·update: |
| 839 | ··············· | 839 | ···············7.1.2024) |
| 840 | ··············· | 840 | ··············· |
| 841 | ············</td> | 841 | ············</td> |
| 842 | ·········</tr> | 842 | ·········</tr> |
| 843 | ······</table> | 843 | ······</table> |
| 844 | ···</body> | 844 | ···</body> |
| 845 | </html> | 845 | </html> |
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| 282 | ······<hr> | 282 | ······<hr> |
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| 284 | ·········<tr> | 284 | ·········<tr> |
| 285 | ············<td·align="left"> | 285 | ············<td·align="left"> |
| 286 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 286 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 287 | ············<td·align="right"> | 287 | ············<td·align="right"> |
| 288 | ···············(Last·update: | 288 | ···············(Last·update: |
| 289 | ··············· | 289 | ···············7.1.2024) |
| 290 | ··············· | 290 | ··············· |
| 291 | ············</td> | 291 | ············</td> |
| 292 | ·········</tr> | 292 | ·········</tr> |
| 293 | ······</table> | 293 | ······</table> |
| 294 | ···</body> | 294 | ···</body> |
| 295 | </html> | 295 | </html> |
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| 56 | ··········o·MAX_ITER | 56 | ··········o·MAX_ITER |
| 57 | ·····················MAX_ITER {Integer} | 57 | ·····················MAX_ITER {Integer} |
| 58 | ·····················Maximum·number·of·iterations·for·the·SCF·inner·loop | 58 | ·····················Maximum·number·of·iterations·for·the·SCF·inner·loop |
| 59 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 59 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 60 | ·····················one·integer. | 60 | ·····················one·integer. |
| 61 | ·····················Default·value:·2 | 61 | ·····················Default·value:·2 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 277 | ······<hr> | 277 | ······<hr> |
| 278 | ······<table·class="default"·summary="footer"> | 278 | ······<table·class="default"·summary="footer"> |
| 279 | ·········<tr> | 279 | ·········<tr> |
| 280 | ············<td·align="left"> | 280 | ············<td·align="left"> |
| 281 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 281 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 282 | ············<td·align="right"> | 282 | ············<td·align="right"> |
| 283 | ···············(Last·update: | 283 | ···············(Last·update: |
| 284 | ··············· | 284 | ···············7.1.2024) |
| 285 | ··············· | 285 | ··············· |
| 286 | ············</td> | 286 | ············</td> |
| 287 | ·········</tr> | 287 | ·········</tr> |
| 288 | ······</table> | 288 | ······</table> |
| 289 | ···</body> | 289 | ···</body> |
| 290 | </html> | 290 | </html> |
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| 285 | ······<hr> | 285 | ······<hr> |
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| 287 | ·········<tr> | 287 | ·········<tr> |
| 288 | ············<td·align="left"> | 288 | ············<td·align="left"> |
| 289 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 289 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 290 | ············<td·align="right"> | 290 | ············<td·align="right"> |
| 291 | ···············(Last·update: | 291 | ···············(Last·update: |
| 292 | ··············· | 292 | ···············7.1.2024) |
| 293 | ··············· | 293 | ··············· |
| 294 | ············</td> | 294 | ············</td> |
| 295 | ·········</tr> | 295 | ·········</tr> |
| 296 | ······</table> | 296 | ······</table> |
| 297 | ···</body> | 297 | ···</body> |
| 298 | </html> | 298 | </html> |
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| 54 | ····················NKRYLOV {Integer} | 54 | ····················NKRYLOV {Integer} |
| 55 | ····················Dimension·of·the·Krylov·space·used·for·the·Lanczos | 55 | ····················Dimension·of·the·Krylov·space·used·for·the·Lanczos |
| 56 | ····················refinement | 56 | ····················refinement |
| 57 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 57 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 58 | ····················one·integer. | 58 | ····················one·integer. |
| 59 | ····················Default·value:·4 | 59 | ····················Default·value:·4 |
| 60 | =============================================================================== | 60 | =============================================================================== |
| 61 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 61 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 62 | page | 62 | page |
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| 1762 | ······<hr> | 1762 | ······<hr> |
| 1763 | ······<table·class="default"·summary="footer"> | 1763 | ······<table·class="default"·summary="footer"> |
| 1764 | ·········<tr> | 1764 | ·········<tr> |
| 1765 | ············<td·align="left"> | 1765 | ············<td·align="left"> |
| 1766 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1766 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1767 | ············<td·align="right"> | 1767 | ············<td·align="right"> |
| 1768 | ···············(Last·update: | 1768 | ···············(Last·update: |
| 1769 | ··············· | 1769 | ···············7.1.2024) |
| 1770 | ··············· | 1770 | ··············· |
| 1771 | ············</td> | 1771 | ············</td> |
| 1772 | ·········</tr> | 1772 | ·········</tr> |
| 1773 | ······</table> | 1773 | ······</table> |
| 1774 | ···</body> | 1774 | ···</body> |
| 1775 | </html> | 1775 | </html> |
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| 416 | ·········<tr> | 416 | ·········<tr> |
| 417 | ············<td·align="left"> | 417 | ············<td·align="left"> |
| 418 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 418 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 419 | ············<td·align="right"> | 419 | ············<td·align="right"> |
| 420 | ···············(Last·update: | 420 | ···············(Last·update: |
| 421 | ··············· | 421 | ···············7.1.2024) |
| 422 | ··············· | 422 | ··············· |
| 423 | ············</td> | 423 | ············</td> |
| 424 | ·········</tr> | 424 | ·········</tr> |
| 425 | ······</table> | 425 | ······</table> |
| 426 | ···</body> | 426 | ···</body> |
| 427 | </html> | 427 | </html> |
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| 94 | ··········o·MAX_ITER | 94 | ··········o·MAX_ITER |
| 95 | ·····················MAX_ITER {Integer} | 95 | ·····················MAX_ITER {Integer} |
| 96 | ·····················Maximum·number·of·iterations·in·iterative·diagonalization | 96 | ·····················Maximum·number·of·iterations·in·iterative·diagonalization |
| 97 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 97 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 98 | ·····················one·integer. | 98 | ·····················one·integer. |
| 99 | ·····················Default·value:·2 | 99 | ·····················Default·value:·2 |
| 100 | =============================================================================== | 100 | =============================================================================== |
| 101 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 101 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 102 | page | 102 | page |
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| 832 | ·········<tr> | 832 | ·········<tr> |
| 833 | ············<td·align="left"> | 833 | ············<td·align="left"> |
| 834 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 834 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 835 | ············<td·align="right"> | 835 | ············<td·align="right"> |
| 836 | ···············(Last·update: | 836 | ···············(Last·update: |
| 837 | ··············· | 837 | ···············7.1.2024) |
| 838 | ··············· | 838 | ··············· |
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| 446 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 446 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 447 | ············<td·align="right"> | 447 | ············<td·align="right"> |
| 448 | ···············(Last·update: | 448 | ···············(Last·update: |
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| 529 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 529 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 530 | ············<td·align="right"> | 530 | ············<td·align="right"> |
| 531 | ···············(Last·update: | 531 | ···············(Last·update: |
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| 148 | ···················MAX_LS {Integer} | 148 | ···················MAX_LS {Integer} |
| 149 | ···················The·maximum·number·of·backtracking·line·search·steps·to | 149 | ···················The·maximum·number·of·backtracking·line·search·steps·to |
| 150 | ···················perform. | 150 | ···················perform. |
| 151 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 151 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 152 | ···················integer. | 152 | ···················integer. |
| 153 | ···················Default·value:·5 | 153 | ···················Default·value:·5 |
| 154 | =============================================================================== | 154 | =============================================================================== |
| 155 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 155 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 156 | page | 156 | page |
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| 526 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 526 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 527 | ············<td·align="right"> | 527 | ············<td·align="right"> |
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| 529 | ··············· | 529 | ···············7.1.2024) |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 390 | ··············· | 390 | ···············7.1.2024) |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 428 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 428 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 390 | ··············· | 390 | ···············7.1.2024) |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 391 | ··············· | 391 | ··············· |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 421 | ············<td·align="left"> | 421 | ············<td·align="left"> |
| 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
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| 425 | ··············· | 425 | ···············7.1.2024) |
| 426 | ··············· | 426 | ··············· |
| 427 | ············</td> | 427 | ············</td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 154 | ············<td·align="right"> | 154 | ············<td·align="right"> |
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| 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 399 | ············<td·align="right"> | 399 | ············<td·align="right"> |
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| 967 | ············<td·align="right"> | 967 | ············<td·align="right"> |
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| 969 | ············<td·align="right"> | 969 | ············<td·align="right"> |
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| 388 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 397 | </html> | 397 | </html> |
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| 87 | ····································2p·orbitals | 87 | ····································2p·orbitals |
| 88 | ····························o···2S | 88 | ····························o···2S |
| 89 | ····································2s·orbital | 89 | ····································2s·orbital |
| 90 | ····························o···NE | 90 | ····························o···NE |
| 91 | ····································not·excited | 91 | ····································not·excited |
| 92 | ························Alias·names·for·this·keyword:·TYPES | 92 | ························Alias·names·for·this·keyword:·TYPES |
| 93 | =============================================================================== | 93 | =============================================================================== |
| 94 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 94 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 407 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 407 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 337 | ············<td·align="right"> | 337 | ············<td·align="right"> |
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| 448 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 448 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 449 | ············<td·align="right"> | 449 | ············<td·align="right"> |
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| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
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| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
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| 233 | ···</body> | 233 | ···</body> |
| 234 | </html> | 234 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
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| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
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| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 312 | ············<td·align="right"> | 312 | ············<td·align="right"> |
| 313 | ···············(Last·update: | 313 | ···············(Last·update: |
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| 315 | ··············· | 315 | ··············· |
| 316 | ············</td> | 316 | ············</td> |
| 317 | ·········</tr> | 317 | ·········</tr> |
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| 319 | ···</body> | 319 | ···</body> |
| 320 | </html> | 320 | </html> |
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| 261 | ············<td·align="left"> | 261 | ············<td·align="left"> |
| 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 263 | ············<td·align="right"> | 263 | ············<td·align="right"> |
| 264 | ···············(Last·update: | 264 | ···············(Last·update: |
| 265 | ··············· | 265 | ···············7.1.2024) |
| 266 | ··············· | 266 | ··············· |
| 267 | ············</td> | 267 | ············</td> |
| 268 | ·········</tr> | 268 | ·········</tr> |
| 269 | ······</table> | 269 | ······</table> |
| 270 | ···</body> | 270 | ···</body> |
| 271 | </html> | 271 | </html> |
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| 45 | ··········o·SCALE_X | 45 | ··········o·SCALE_X |
| 46 | ····················SCALE_X {Real} | 46 | ····················SCALE_X {Real} |
| 47 | ····················scales·the·exchange·part·of·the·functional | 47 | ····················scales·the·exchange·part·of·the·functional |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·real. | 49 | ····················one·real. |
| 50 | ····················Default·value:·1.00000000E+000 | 50 | ····················Default·value:·1.00000000E+000 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
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| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
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| 154 | </html> | 154 | </html> |
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| 256 | ·········<tr> | 256 | ·········<tr> |
| 257 | ············<td·align="left"> | 257 | ············<td·align="left"> |
| 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
| 261 | ··············· | 261 | ···············7.1.2024) |
| 262 | ··············· | 262 | ··············· |
| 263 | ············</td> | 263 | ············</td> |
| 264 | ·········</tr> | 264 | ·········</tr> |
| 265 | ······</table> | 265 | ······</table> |
| 266 | ···</body> | 266 | ···</body> |
| 267 | </html> | 267 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 229 | ·········<tr> | 229 | ·········<tr> |
| 230 | ············<td·align="left"> | 230 | ············<td·align="left"> |
| 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 232 | ············<td·align="right"> | 232 | ············<td·align="right"> |
| 233 | ···············(Last·update: | 233 | ···············(Last·update: |
| 234 | ··············· | 234 | ···············7.1.2024) |
| 235 | ··············· | 235 | ··············· |
| 236 | ············</td> | 236 | ············</td> |
| 237 | ·········</tr> | 237 | ·········</tr> |
| 238 | ······</table> | 238 | ······</table> |
| 239 | ···</body> | 239 | ···</body> |
| 240 | </html> | 240 | </html> |
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| 238 | ·········<tr> | 238 | ·········<tr> |
| 239 | ············<td·align="left"> | 239 | ············<td·align="left"> |
| 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 241 | ············<td·align="right"> | 241 | ············<td·align="right"> |
| 242 | ···············(Last·update: | 242 | ···············(Last·update: |
| 243 | ··············· | 243 | ···············7.1.2024) |
| 244 | ··············· | 244 | ··············· |
| 245 | ············</td> | 245 | ············</td> |
| 246 | ·········</tr> | 246 | ·········</tr> |
| 247 | ······</table> | 247 | ······</table> |
| 248 | ···</body> | 248 | ···</body> |
| 249 | </html> | 249 | </html> |
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| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_C | 27 | ··········o·SCALE_C |
| 28 | ····················SCALE_C {Real} | 28 | ····················SCALE_C {Real} |
| 29 | ····················scales·the·correlation·part·of·the·functional | 29 | ····················scales·the·correlation·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·LAMBDA | 27 | ··········o·LAMBDA |
| 28 | ···················LAMBDA {Real} | 28 | ···················LAMBDA {Real} |
| 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. | 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. |
| 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 31 | ···················real. | 31 | ···················real. |
| 32 | ···················Default·value:·1.00000000E+000 | 32 | ···················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 283 | ······<hr> | 283 | ······<hr> |
| 284 | ······<table·class="default"·summary="footer"> | 284 | ······<table·class="default"·summary="footer"> |
| 285 | ·········<tr> | 285 | ·········<tr> |
| 286 | ············<td·align="left"> | 286 | ············<td·align="left"> |
| 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 288 | ············<td·align="right"> | 288 | ············<td·align="right"> |
| 289 | ···············(Last·update: | 289 | ···············(Last·update: |
| 290 | ··············· | 290 | ···············7.1.2024) |
| 291 | ··············· | 291 | ··············· |
| 292 | ············</td> | 292 | ············</td> |
| 293 | ·········</tr> | 293 | ·········</tr> |
| 294 | ······</table> | 294 | ······</table> |
| 295 | ···</body> | 295 | ···</body> |
| 296 | </html> | 296 | </html> |
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| 47 | ··········o·SCALE_X | 47 | ··········o·SCALE_X |
| 48 | ····················SCALE_X {Real} | 48 | ····················SCALE_X {Real} |
| 49 | ····················scales·the·exchange·part·of·the·functional | 49 | ····················scales·the·exchange·part·of·the·functional |
| 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 51 | ····················one·real. | 51 | ····················one·real. |
| 52 | ····················Default·value:·1.00000000E+000 | 52 | ····················Default·value:·1.00000000E+000 |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 178 | ······<hr> | 178 | ······<hr> |
| 179 | ······<table·class="default"·summary="footer"> | 179 | ······<table·class="default"·summary="footer"> |
| 180 | ·········<tr> | 180 | ·········<tr> |
| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
| 189 | ······</table> | 189 | ······</table> |
| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 26 | ··········o·SCALE_C | 26 | ··········o·SCALE_C |
| 27 | ····················SCALE_C {Real} | 27 | ····················SCALE_C {Real} |
| 28 | ····················scales·the·correlation·part·of·the·functional | 28 | ····················scales·the·correlation·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 149 | ······<hr> | 149 | ······<hr> |
| 150 | ······<table·class="default"·summary="footer"> | 150 | ······<table·class="default"·summary="footer"> |
| 151 | ·········<tr> | 151 | ·········<tr> |
| 152 | ············<td·align="left"> | 152 | ············<td·align="left"> |
| 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 154 | ············<td·align="right"> | 154 | ············<td·align="right"> |
| 155 | ···············(Last·update: | 155 | ···············(Last·update: |
| 156 | ··············· | 156 | ···············7.1.2024) |
| 157 | ··············· | 157 | ··············· |
| 158 | ············</td> | 158 | ············</td> |
| 159 | ·········</tr> | 159 | ·········</tr> |
| 160 | ······</table> | 160 | ······</table> |
| 161 | ···</body> | 161 | ···</body> |
| 162 | </html> | 162 | </html> |
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| 288 | ······<hr> | 288 | ······<hr> |
| 289 | ······<table·class="default"·summary="footer"> | 289 | ······<table·class="default"·summary="footer"> |
| 290 | ·········<tr> | 290 | ·········<tr> |
| 291 | ············<td·align="left"> | 291 | ············<td·align="left"> |
| 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 293 | ············<td·align="right"> | 293 | ············<td·align="right"> |
| 294 | ···············(Last·update: | 294 | ···············(Last·update: |
| 295 | ··············· | 295 | ···············7.1.2024) |
| 296 | ··············· | 296 | ··············· |
| 297 | ············</td> | 297 | ············</td> |
| 298 | ·········</tr> | 298 | ·········</tr> |
| 299 | ······</table> | 299 | ······</table> |
| 300 | ···</body> | 300 | ···</body> |
| 301 | </html> | 301 | </html> |
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| 53 | ··········o·SCALE_X | 53 | ··········o·SCALE_X |
| 54 | ····················SCALE_X {Real} | 54 | ····················SCALE_X {Real} |
| 55 | ····················scales·the·exchange·part·of·the·functional | 55 | ····················scales·the·exchange·part·of·the·functional |
| 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ····················one·real. | 57 | ····················one·real. |
| 58 | ····················Default·value:·1.00000000E+000 | 58 | ····················Default·value:·1.00000000E+000 |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 219 | ······<hr> | 219 | ······<hr> |
| 220 | ······<table·class="default"·summary="footer"> | 220 | ······<table·class="default"·summary="footer"> |
| 221 | ·········<tr> | 221 | ·········<tr> |
| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 246 | ······<hr> | 246 | ······<hr> |
| 247 | ······<table·class="default"·summary="footer"> | 247 | ······<table·class="default"·summary="footer"> |
| 248 | ·········<tr> | 248 | ·········<tr> |
| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
| 254 | ··············· | 254 | ··············· |
| 255 | ············</td> | 255 | ············</td> |
| 256 | ·········</tr> | 256 | ·········</tr> |
| 257 | ······</table> | 257 | ······</table> |
| 258 | ···</body> | 258 | ···</body> |
| 259 | </html> | 259 | </html> |
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| 40 | ··········o·SCALE | 40 | ··········o·SCALE |
| 41 | ··················SCALE {Real} | 41 | ··················SCALE {Real} |
| 42 | ··················Scaling·of·the·energy·functional | 42 | ··················Scaling·of·the·energy·functional |
| 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 44 | ··················real. | 44 | ··················real. |
| 45 | ··················Default·value:·1.00000000E+000 | 45 | ··················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 256 | ······<hr> | 256 | ······<hr> |
| 257 | ······<table·class="default"·summary="footer"> | 257 | ······<table·class="default"·summary="footer"> |
| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_C | 41 | ··········o·SCALE_C |
| 42 | ····················SCALE_C {Real} | 42 | ····················SCALE_C {Real} |
| 43 | ····················scales·the·correlation·part·of·the·functional | 43 | ····················scales·the·correlation·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 326 | ······<hr> | 326 | ······<hr> |
| 327 | ······<table·class="default"·summary="footer"> | 327 | ······<table·class="default"·summary="footer"> |
| 328 | ·········<tr> | 328 | ·········<tr> |
| 329 | ············<td·align="left"> | 329 | ············<td·align="left"> |
| 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 331 | ············<td·align="right"> | 331 | ············<td·align="right"> |
| 332 | ···············(Last·update: | 332 | ···············(Last·update: |
| 333 | ··············· | 333 | ···············7.1.2024) |
| 334 | ··············· | 334 | ··············· |
| 335 | ············</td> | 335 | ············</td> |
| 336 | ·········</tr> | 336 | ·········</tr> |
| 337 | ······</table> | 337 | ······</table> |
| 338 | ···</body> | 338 | ···</body> |
| 339 | </html> | 339 | </html> |
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| 56 | ··········o·SCALE_X | 56 | ··········o·SCALE_X |
| 57 | ····················SCALE_X {Real} | 57 | ····················SCALE_X {Real} |
| 58 | ····················scales·the·exchange·part·of·the·functional | 58 | ····················scales·the·exchange·part·of·the·functional |
| 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 60 | ····················one·real. | 60 | ····················one·real. |
| 61 | ····················Default·value:·1.00000000E+000 | 61 | ····················Default·value:·1.00000000E+000 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 141 | ······<hr> | 141 | ······<hr> |
| 142 | ······<table·class="default"·summary="footer"> | 142 | ······<table·class="default"·summary="footer"> |
| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
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| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
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| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
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| 234 | </html> | 234 | </html> |
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| 35 | ··········o·SCALE_X | 35 | ··········o·SCALE_X |
| 36 | ····················SCALE_X {Real} | 36 | ····················SCALE_X {Real} |
| 37 | ····················scales·the·exchange·part·of·the·functional | 37 | ····················scales·the·exchange·part·of·the·functional |
| 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 39 | ····················one·real. | 39 | ····················one·real. |
| 40 | ····················Default·value:·1.00000000E+000 | 40 | ····················Default·value:·1.00000000E+000 |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
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| 43 | ··········o·SCALE_C | 43 | ··········o·SCALE_C |
| 44 | ····················SCALE_C {Real} | 44 | ····················SCALE_C {Real} |
| 45 | ····················scales·the·correlation·part·of·the·functional | 45 | ····················scales·the·correlation·part·of·the·functional |
| 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 47 | ····················one·real. | 47 | ····················one·real. |
| 48 | ····················Default·value:·1.00000000E+000 | 48 | ····················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
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| 226 | </html> | 226 | </html> |
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| 34 | ···············XA {Real} | 34 | ···············XA {Real} |
| 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, | 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, |
| 36 | ···············just·the·mixing) | 36 | ···············just·the·mixing) |
| 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 38 | ···············real. | 38 | ···············real. |
| 39 | ···············Default·value:·6.66666667E-001 | 39 | ···············Default·value:·6.66666667E-001 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
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| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
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| 263 | ··············· | 263 | ···············7.1.2024) |
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| 284 | ············<td·align="right"> | 284 | ············<td·align="right"> |
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| 147 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 147 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 148 | ············<td·align="right"> | 148 | ············<td·align="right"> |
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| 273 | ············<td·align="right"> | 273 | ············<td·align="right"> |
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| 175 | ············<td·align="right"> | 175 | ············<td·align="right"> |
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| 275 | ············<td·align="right"> | 275 | ············<td·align="right"> |
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| 535 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 535 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 536 | ············<td·align="right"> | 536 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
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| 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
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| 110 | </html> | 110 | </html> |
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| 13 | ··········o·CUBES | 13 | ··········o·CUBES |
| 14 | ··········o·PDOS | 14 | ··········o·PDOS |
| 15 | ··········o·RESTART | 15 | ··········o·RESTART |
| 16 | ··········o·SPECTRUM | 16 | ··········o·SPECTRUM |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 723 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 723 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 724 | ············<td·align="right"> | 724 | ············<td·align="right"> |
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| 727 | ··············· | 727 | ··············· |
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| 272 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 272 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 273 | ············<td·align="right"> | 273 | ············<td·align="right"> |
| 274 | ···············(Last·update: | 274 | ···············(Last·update: |
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| 276 | ··············· | 276 | ··············· |
| 277 | ············</td> | 277 | ············</td> |
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| 280 | ···</body> | 280 | ···</body> |
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| 47 | ··········o·OMEGA | 47 | ··········o·OMEGA |
| 48 | ··················OMEGA {Real} | 48 | ··················OMEGA {Real} |
| 49 | ··················Long-range·parameter | 49 | ··················Long-range·parameter |
| 50 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 50 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 51 | ··················real. | 51 | ··················real. |
| 52 | ··················Default·value:·2.00000000E-001 | 52 | ··················Default·value:·2.00000000E-001 |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 255 | ············<td·align="left"> | 255 | ············<td·align="left"> |
| 256 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 256 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 257 | ············<td·align="right"> | 257 | ············<td·align="right"> |
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| 259 | ··············· | 259 | ···············7.1.2024) |
| 260 | ··············· | 260 | ··············· |
| 261 | ············</td> | 261 | ············</td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 742 | ··············· | 742 | ···············7.1.2024) |
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| 428 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 428 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 429 | ············<td·align="right"> | 429 | ············<td·align="right"> |
| 430 | ···············(Last·update: | 430 | ···············(Last·update: |
| 431 | ··············· | 431 | ···············7.1.2024) |
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| 215 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 215 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 216 | ············<td·align="right"> | 216 | ············<td·align="right"> |
| 217 | ···············(Last·update: | 217 | ···············(Last·update: |
| 218 | ··············· | 218 | ···············7.1.2024) |
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| 298 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 298 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 299 | ············<td·align="right"> | 299 | ············<td·align="right"> |
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| 301 | ··············· | 301 | ···············7.1.2024) |
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| 148 | ············<td·align="left"> | 148 | ············<td·align="left"> |
| 149 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 149 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 150 | ············<td·align="right"> | 150 | ············<td·align="right"> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 382 | ············<td·align="left"> | 382 | ············<td·align="left"> |
| 383 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 383 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 384 | ············<td·align="right"> | 384 | ············<td·align="right"> |
| 385 | ···············(Last·update: | 385 | ···············(Last·update: |
| 386 | ··············· | 386 | ···············7.1.2024) |
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| 388 | ············</td> | 388 | ············</td> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
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| 551 | ······<hr> | 551 | ······<hr> |
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| 554 | ············<td·align="left"> | 554 | ············<td·align="left"> |
| 555 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 555 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 556 | ············<td·align="right"> | 556 | ············<td·align="right"> |
| 557 | ···············(Last·update: | 557 | ···············(Last·update: |
| 558 | ··············· | 558 | ···············7.1.2024) |
| 559 | ··············· | 559 | ··············· |
| 560 | ············</td> | 560 | ············</td> |
| 561 | ·········</tr> | 561 | ·········</tr> |
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| 564 | </html> | 564 | </html> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
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| 420 | ······<hr> | 420 | ······<hr> |
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| 423 | ············<td·align="left"> | 423 | ············<td·align="left"> |
| 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 425 | ············<td·align="right"> | 425 | ············<td·align="right"> |
| 426 | ···············(Last·update: | 426 | ···············(Last·update: |
| 427 | ··············· | 427 | ···············7.1.2024) |
| 428 | ··············· | 428 | ··············· |
| 429 | ············</td> | 429 | ············</td> |
| 430 | ·········</tr> | 430 | ·········</tr> |
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| 432 | ···</body> | 432 | ···</body> |
| 433 | </html> | 433 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
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| 747 | ············</td> | 747 | ············</td> |
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| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 419 | ············<td·align="left"> | 419 | ············<td·align="left"> |
| 420 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 420 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 421 | ············<td·align="right"> | 421 | ············<td·align="right"> |
| 422 | ···············(Last·update: | 422 | ···············(Last·update: |
| 423 | ··············· | 423 | ···············7.1.2024) |
| 424 | ··············· | 424 | ··············· |
| 425 | ············</td> | 425 | ············</td> |
| 426 | ·········</tr> | 426 | ·········</tr> |
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| 429 | </html> | 429 | </html> |
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| 749 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 749 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 750 | ············<td·align="right"> | 750 | ············<td·align="right"> |
| 751 | ···············(Last·update: | 751 | ···············(Last·update: |
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| 754 | ············</td> | 754 | ············</td> |
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| 756 | ······</table> | 756 | ······</table> |
| 757 | ···</body> | 757 | ···</body> |
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| 463 | ············<td·align="left"> | 463 | ············<td·align="left"> |
| 464 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 464 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 465 | ············<td·align="right"> | 465 | ············<td·align="right"> |
| 466 | ···············(Last·update: | 466 | ···············(Last·update: |
| 467 | ··············· | 467 | ···············7.1.2024) |
| 468 | ··············· | 468 | ··············· |
| 469 | ············</td> | 469 | ············</td> |
| 470 | ·········</tr> | 470 | ·········</tr> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 555 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 555 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 556 | ············<td·align="right"> | 556 | ············<td·align="right"> |
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| 559 | ··············· | 559 | ··············· |
| 560 | ············</td> | 560 | ············</td> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 746 | ············</td> | 746 | ············</td> |
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| 677 | ············<td·align="left"> | 677 | ············<td·align="left"> |
| 678 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 678 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 679 | ············<td·align="right"> | 679 | ············<td·align="right"> |
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| 681 | ··············· | 681 | ···············7.1.2024) |
| 682 | ··············· | 682 | ··············· |
| 683 | ············</td> | 683 | ············</td> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
| 744 | ··············· | 744 | ···············7.1.2024) |
| 745 | ··············· | 745 | ··············· |
| 746 | ············</td> | 746 | ············</td> |
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| 528 | ······<hr> | 528 | ······<hr> |
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| 530 | ·········<tr> | 530 | ·········<tr> |
| 531 | ············<td·align="left"> | 531 | ············<td·align="left"> |
| 532 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 532 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 533 | ············<td·align="right"> | 533 | ············<td·align="right"> |
| 534 | ···············(Last·update: | 534 | ···············(Last·update: |
| 535 | ··············· | 535 | ···············7.1.2024) |
| 536 | ··············· | 536 | ··············· |
| 537 | ············</td> | 537 | ············</td> |
| 538 | ·········</tr> | 538 | ·········</tr> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
| 744 | ··············· | 744 | ···············7.1.2024) |
| 745 | ··············· | 745 | ··············· |
| 746 | ············</td> | 746 | ············</td> |
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| 379 | ······<hr> | 379 | ······<hr> |
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| 382 | ············<td·align="left"> | 382 | ············<td·align="left"> |
| 383 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 383 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 384 | ············<td·align="right"> | 384 | ············<td·align="right"> |
| 385 | ···············(Last·update: | 385 | ···············(Last·update: |
| 386 | ··············· | 386 | ···············7.1.2024) |
| 387 | ··············· | 387 | ··············· |
| 388 | ············</td> | 388 | ············</td> |
| 389 | ·········</tr> | 389 | ·········</tr> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
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| 747 | ············</td> | 747 | ············</td> |
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| 416 | ······<hr> | 416 | ······<hr> |
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| 418 | ·········<tr> | 418 | ·········<tr> |
| 419 | ············<td·align="left"> | 419 | ············<td·align="left"> |
| 420 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 420 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 421 | ············<td·align="right"> | 421 | ············<td·align="right"> |
| 422 | ···············(Last·update: | 422 | ···············(Last·update: |
| 423 | ··············· | 423 | ···············7.1.2024) |
| 424 | ··············· | 424 | ··············· |
| 425 | ············</td> | 425 | ············</td> |
| 426 | ·········</tr> | 426 | ·········</tr> |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
| 744 | ··············· | 744 | ···············7.1.2024) |
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| 746 | ············</td> | 746 | ············</td> |
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| 455 | ············<td·align="left"> | 455 | ············<td·align="left"> |
| 456 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 456 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 457 | ············<td·align="right"> | 457 | ············<td·align="right"> |
| 458 | ···············(Last·update: | 458 | ···············(Last·update: |
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| 460 | ··············· | 460 | ··············· |
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| 110 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 110 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 111 | ············<td·align="right"> | 111 | ············<td·align="right"> |
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| 115 | ············</td> | 115 | ············</td> |
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| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 246 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 246 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 247 | ············<td·align="right"> | 247 | ············<td·align="right"> |
| 248 | ···············(Last·update: | 248 | ···············(Last·update: |
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| 43 | ··········o·MIN | 43 | ··········o·MIN |
| 44 | ················MIN {Real} | 44 | ················MIN {Real} |
| 45 | ················Initial·guess·of·lower·bound·for·cutoff. | 45 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ················real. | 47 | ················real. |
| 48 | ················Default·value:·1.00000000E+001 | 48 | ················Default·value:·1.00000000E+001 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 43 | ·······················o···MP2_GPW | 43 | ·······················o···MP2_GPW |
| 44 | ·······························Use·the·GPW·approach·to·MP2. | 44 | ·······························Use·the·GPW·approach·to·MP2. |
| 45 | ·······················o···NONE | 45 | ·······················o···NONE |
| 46 | ·······························Skip·MP2·calculation. | 46 | ·······························Skip·MP2·calculation. |
| 47 | ···················This·keyword·cites·the·following·references:·[DelBen2012] | 47 | ···················This·keyword·cites·the·following·references:·[DelBen2012] |
| 48 | ···················[DelBen2013] | 48 | ···················[DelBen2013] |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 503 | ············<td·align="right"> | 503 | ············<td·align="right"> |
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| 505 | ··············· | 505 | ···············7.1.2024) |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 422 | ············<td·align="left"> | 422 | ············<td·align="left"> |
| 423 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 423 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 424 | ············<td·align="right"> | 424 | ············<td·align="right"> |
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| 426 | ··············· | 426 | ···············7.1.2024) |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 430 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 430 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 432 | ···············(Last·update: | 432 | ···············(Last·update: |
| 433 | ··············· | 433 | ···············7.1.2024) |
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| 217 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
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| 299 | ············<td·align="left"> | 299 | ············<td·align="left"> |
| 300 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 300 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 301 | ············<td·align="right"> | 301 | ············<td·align="right"> |
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| 303 | ··············· | 303 | ···············7.1.2024) |
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| 305 | ············</td> | 305 | ············</td> |
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| 150 | ············<td·align="left"> | 150 | ············<td·align="left"> |
| 151 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 151 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 152 | ············<td·align="right"> | 152 | ············<td·align="right"> |
| 153 | ···············(Last·update: | 153 | ···············(Last·update: |
| 154 | ··············· | 154 | ···············7.1.2024) |
| 155 | ··············· | 155 | ··············· |
| 156 | ············</td> | 156 | ············</td> |
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| 159 | ···</body> | 159 | ···</body> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
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| 751 | ···</body> | 751 | ···</body> |
| 752 | </html> | 752 | </html> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
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| 748 | ············</td> | 748 | ············</td> |
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| 751 | ···</body> | 751 | ···</body> |
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| 556 | ············<td·align="left"> | 556 | ············<td·align="left"> |
| 557 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 557 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 558 | ············<td·align="right"> | 558 | ············<td·align="right"> |
| 559 | ···············(Last·update: | 559 | ···············(Last·update: |
| 560 | ··············· | 560 | ···············7.1.2024) |
| 561 | ··············· | 561 | ··············· |
| 562 | ············</td> | 562 | ············</td> |
| 563 | ·········</tr> | 563 | ·········</tr> |
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| 565 | ···</body> | 565 | ···</body> |
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| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
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| 751 | ···</body> | 751 | ···</body> |
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| 425 | ············<td·align="left"> | 425 | ············<td·align="left"> |
| 426 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 426 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 427 | ············<td·align="right"> | 427 | ············<td·align="right"> |
| 428 | ···············(Last·update: | 428 | ···············(Last·update: |
| 429 | ··············· | 429 | ···············7.1.2024) |
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| 435 | </html> | 435 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
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| 422 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
| 425 | ··············· | 425 | ···············7.1.2024) |
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| 427 | ············</td> | 427 | ············</td> |
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| 750 | ············<td·align="left"> | 750 | ············<td·align="left"> |
| 751 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 751 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 752 | ············<td·align="right"> | 752 | ············<td·align="right"> |
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| 755 | ··············· | 755 | ··············· |
| 756 | ············</td> | 756 | ············</td> |
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| 465 | ············<td·align="left"> | 465 | ············<td·align="left"> |
| 466 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 466 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 467 | ············<td·align="right"> | 467 | ············<td·align="right"> |
| 468 | ···············(Last·update: | 468 | ···············(Last·update: |
| 469 | ··············· | 469 | ···············7.1.2024) |
| 470 | ··············· | 470 | ··············· |
| 471 | ············</td> | 471 | ············</td> |
| 472 | ·········</tr> | 472 | ·········</tr> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
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| 746 | ··············· | 746 | ···············7.1.2024) |
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| 748 | ············</td> | 748 | ············</td> |
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| 390 | ············<td·align="left"> | 390 | ············<td·align="left"> |
| 391 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 391 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 392 | ············<td·align="right"> | 392 | ············<td·align="right"> |
| 393 | ···············(Last·update: | 393 | ···············(Last·update: |
| 394 | ··············· | 394 | ···············7.1.2024) |
| 395 | ··············· | 395 | ··············· |
| 396 | ············</td> | 396 | ············</td> |
| 397 | ·········</tr> | 397 | ·········</tr> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
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| 748 | ············</td> | 748 | ············</td> |
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| 556 | ············<td·align="left"> | 556 | ············<td·align="left"> |
| 557 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 557 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 558 | ············<td·align="right"> | 558 | ············<td·align="right"> |
| 559 | ···············(Last·update: | 559 | ···············(Last·update: |
| 560 | ··············· | 560 | ···············7.1.2024) |
| 561 | ··············· | 561 | ··············· |
| 562 | ············</td> | 562 | ············</td> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
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| 751 | ···</body> | 751 | ···</body> |
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| 680 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 680 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 681 | ············<td·align="right"> | 681 | ············<td·align="right"> |
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| 685 | ············</td> | 685 | ············</td> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
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| 534 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 534 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 535 | ············<td·align="right"> | 535 | ············<td·align="right"> |
| 536 | ···············(Last·update: | 536 | ···············(Last·update: |
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| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
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| 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
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| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
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| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
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| 458 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 458 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 459 | ············<td·align="right"> | 459 | ············<td·align="right"> |
| 460 | ···············(Last·update: | 460 | ···············(Last·update: |
| 461 | ··············· | 461 | ···············7.1.2024) |
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| 463 | ············</td> | 463 | ············</td> |
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| 467 | </html> | 467 | </html> |
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| 108 | ······<hr> | 108 | ······<hr> |
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| 111 | ············<td·align="left"> | 111 | ············<td·align="left"> |
| 112 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 112 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 113 | ············<td·align="right"> | 113 | ············<td·align="right"> |
| 114 | ···············(Last·update: | 114 | ···············(Last·update: |
| 115 | ··············· | 115 | ···············7.1.2024) |
| 116 | ··············· | 116 | ··············· |
| 117 | ············</td> | 117 | ············</td> |
| 118 | ·········</tr> | 118 | ·········</tr> |
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| 120 | ···</body> | 120 | ···</body> |
| 121 | </html> | 121 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1002 | ············<td·align="left"> | 1002 | ············<td·align="left"> |
| 1003 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1003 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1004 | ············<td·align="right"> | 1004 | ············<td·align="right"> |
| 1005 | ···············(Last·update: | 1005 | ···············(Last·update: |
| 1006 | ··············· | 1006 | ···············7.1.2024) |
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| 1008 | ············</td> | 1008 | ············</td> |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
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| 388 | ············<td·align="left"> | 388 | ············<td·align="left"> |
| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
| 391 | ···············(Last·update: | 391 | ···············(Last·update: |
| 392 | ··············· | 392 | ···············7.1.2024) |
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| 394 | ············</td> | 394 | ············</td> |
| 395 | ·········</tr> | 395 | ·········</tr> |
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| 924 | ············<td·align="left"> | 924 | ············<td·align="left"> |
| 925 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 925 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 926 | ············<td·align="right"> | 926 | ············<td·align="right"> |
| 927 | ···············(Last·update: | 927 | ···············(Last·update: |
| 928 | ··············· | 928 | ···············7.1.2024) |
| 929 | ··············· | 929 | ··············· |
| 930 | ············</td> | 930 | ············</td> |
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| 933 | ···</body> | 933 | ···</body> |
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| 292 | ············<td·align="left"> | 292 | ············<td·align="left"> |
| 293 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 293 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 294 | ············<td·align="right"> | 294 | ············<td·align="right"> |
| 295 | ···············(Last·update: | 295 | ···············(Last·update: |
| 296 | ··············· | 296 | ···············7.1.2024) |
| 297 | ··············· | 297 | ··············· |
| 298 | ············</td> | 298 | ············</td> |
| 299 | ·········</tr> | 299 | ·········</tr> |
| 300 | ······</table> | 300 | ······</table> |
| 301 | ···</body> | 301 | ···</body> |
| 302 | </html> | 302 | </html> |
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| 264 | ·········<tr> | 264 | ·········<tr> |
| 265 | ············<td·align="left"> | 265 | ············<td·align="left"> |
| 266 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 266 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 267 | ············<td·align="right"> | 267 | ············<td·align="right"> |
| 268 | ···············(Last·update: | 268 | ···············(Last·update: |
| 269 | ··············· | 269 | ···············7.1.2024) |
| 270 | ··············· | 270 | ··············· |
| 271 | ············</td> | 271 | ············</td> |
| 272 | ·········</tr> | 272 | ·········</tr> |
| 273 | ······</table> | 273 | ······</table> |
| 274 | ···</body> | 274 | ···</body> |
| 275 | </html> | 275 | </html> |
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| 110 | ············<td·align="left"> | 110 | ············<td·align="left"> |
| 111 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 111 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 112 | ············<td·align="right"> | 112 | ············<td·align="right"> |
| 113 | ···············(Last·update: | 113 | ···············(Last·update: |
| 114 | ··············· | 114 | ···············7.1.2024) |
| 115 | ··············· | 115 | ··············· |
| 116 | ············</td> | 116 | ············</td> |
| 117 | ·········</tr> | 117 | ·········</tr> |
| 118 | ······</table> | 118 | ······</table> |
| 119 | ···</body> | 119 | ···</body> |
| 120 | </html> | 120 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] | 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 518 | ············<td·align="left"> | 518 | ············<td·align="left"> |
| 519 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 519 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 520 | ············<td·align="right"> | 520 | ············<td·align="right"> |
| 521 | ···············(Last·update: | 521 | ···············(Last·update: |
| 522 | ··············· | 522 | ···············7.1.2024) |
| 523 | ··············· | 523 | ··············· |
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| 240 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 240 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 241 | ············<td·align="right"> | 241 | ············<td·align="right"> |
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| 278 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 278 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 279 | ············<td·align="right"> | 279 | ············<td·align="right"> |
| 280 | ···············(Last·update: | 280 | ···············(Last·update: |
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| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
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| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 225 | ············<td·align="right"> | 225 | ············<td·align="right"> |
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| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 260 | ············<td·align="right"> | 260 | ············<td·align="right"> |
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| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 310 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 310 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 311 | ············<td·align="right"> | 311 | ············<td·align="right"> |
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| 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
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| 266 | ············</td> | 266 | ············</td> |
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| 270 | </html> | 270 | </html> |
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| 45 | ··········o·SCALE_X | 45 | ··········o·SCALE_X |
| 46 | ····················SCALE_X {Real} | 46 | ····················SCALE_X {Real} |
| 47 | ····················scales·the·exchange·part·of·the·functional | 47 | ····················scales·the·exchange·part·of·the·functional |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·real. | 49 | ····················one·real. |
| 50 | ····················Default·value:·1.00000000E+000 | 50 | ····················Default·value:·1.00000000E+000 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
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| 26 | ··········o·SCALE_X | 26 | ··········o·SCALE_X |
| 27 | ····················SCALE_X {Real} | 27 | ····················SCALE_X {Real} |
| 28 | ····················scales·the·exchange·part·of·the·functional | 28 | ····················scales·the·exchange·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 145 | ············<td·align="right"> | 145 | ············<td·align="right"> |
| 146 | ···············(Last·update: | 146 | ···············(Last·update: |
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| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
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| 40 | ··········o·SCALE_X | 40 | ··········o·SCALE_X |
| 41 | ····················SCALE_X {Real} | 41 | ····················SCALE_X {Real} |
| 42 | ····················scales·the·exchange·part·of·the·functional | 42 | ····················scales·the·exchange·part·of·the·functional |
| 43 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 43 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 44 | ····················one·real. | 44 | ····················one·real. |
| 45 | ····················Default·value:·1.00000000E+000 | 45 | ····················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 230 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 230 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 231 | ············<td·align="right"> | 231 | ············<td·align="right"> |
| 232 | ···············(Last·update: | 232 | ···············(Last·update: |
| 233 | ··············· | 233 | ···············7.1.2024) |
| 234 | ··············· | 234 | ··············· |
| 235 | ············</td> | 235 | ············</td> |
| 236 | ·········</tr> | 236 | ·········</tr> |
| 237 | ······</table> | 237 | ······</table> |
| 238 | ···</body> | 238 | ···</body> |
| 239 | </html> | 239 | </html> |
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| 235 | ······<hr> | 235 | ······<hr> |
| 236 | ······<table·class="default"·summary="footer"> | 236 | ······<table·class="default"·summary="footer"> |
| 237 | ·········<tr> | 237 | ·········<tr> |
| 238 | ············<td·align="left"> | 238 | ············<td·align="left"> |
| 239 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 239 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 240 | ············<td·align="right"> | 240 | ············<td·align="right"> |
| 241 | ···············(Last·update: | 241 | ···············(Last·update: |
| 242 | ··············· | 242 | ···············7.1.2024) |
| 243 | ··············· | 243 | ··············· |
| 244 | ············</td> | 244 | ············</td> |
| 245 | ·········</tr> | 245 | ·········</tr> |
| 246 | ······</table> | 246 | ······</table> |
| 247 | ···</body> | 247 | ···</body> |
| 248 | </html> | 248 | </html> |
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| 252 | ······<hr> | 252 | ······<hr> |
| 253 | ······<table·class="default"·summary="footer"> | 253 | ······<table·class="default"·summary="footer"> |
| 254 | ·········<tr> | 254 | ·········<tr> |
| 255 | ············<td·align="left"> | 255 | ············<td·align="left"> |
| 256 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 256 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 257 | ············<td·align="right"> | 257 | ············<td·align="right"> |
| 258 | ···············(Last·update: | 258 | ···············(Last·update: |
| 259 | ··············· | 259 | ···············7.1.2024) |
| 260 | ··············· | 260 | ··············· |
| 261 | ············</td> | 261 | ············</td> |
| 262 | ·········</tr> | 262 | ·········</tr> |
| 263 | ······</table> | 263 | ······</table> |
| 264 | ···</body> | 264 | ···</body> |
| 265 | </html> | 265 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 218 | ······<hr> | 218 | ······<hr> |
| 219 | ······<table·class="default"·summary="footer"> | 219 | ······<table·class="default"·summary="footer"> |
| 220 | ·········<tr> | 220 | ·········<tr> |
| 221 | ············<td·align="left"> | 221 | ············<td·align="left"> |
| 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 223 | ············<td·align="right"> | 223 | ············<td·align="right"> |
| 224 | ···············(Last·update: | 224 | ···············(Last·update: |
| 225 | ··············· | 225 | ···············7.1.2024) |
| 226 | ··············· | 226 | ··············· |
| 227 | ············</td> | 227 | ············</td> |
| 228 | ·········</tr> | 228 | ·········</tr> |
| 229 | ······</table> | 229 | ······</table> |
| 230 | ···</body> | 230 | ···</body> |
| 231 | </html> | 231 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 252 | ······<hr> | 252 | ······<hr> |
| 253 | ······<table·class="default"·summary="footer"> | 253 | ······<table·class="default"·summary="footer"> |
| 254 | ·········<tr> | 254 | ·········<tr> |
| 255 | ············<td·align="left"> | 255 | ············<td·align="left"> |
| 256 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 256 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 257 | ············<td·align="right"> | 257 | ············<td·align="right"> |
| 258 | ···············(Last·update: | 258 | ···············(Last·update: |
| 259 | ··············· | 259 | ···············7.1.2024) |
| 260 | ··············· | 260 | ··············· |
| 261 | ············</td> | 261 | ············</td> |
| 262 | ·········</tr> | 262 | ·········</tr> |
| 263 | ······</table> | 263 | ······</table> |
| 264 | ···</body> | 264 | ···</body> |
| 265 | </html> | 265 | </html> |
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| 43 | ··········o·SCALE | 43 | ··········o·SCALE |
| 44 | ··················SCALE {Real} | 44 | ··················SCALE {Real} |
| 45 | ··················scaling·factors·for·the·functional | 45 | ··················scaling·factors·for·the·functional |
| 46 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ··················real. | 47 | ··················real. |
| 48 | ··················Default·value:·1.00000000E+000 | 48 | ··················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 185 | ······<hr> | 185 | ······<hr> |
| 186 | ······<table·class="default"·summary="footer"> | 186 | ······<table·class="default"·summary="footer"> |
| 187 | ·········<tr> | 187 | ·········<tr> |
| 188 | ············<td·align="left"> | 188 | ············<td·align="left"> |
| 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
| 191 | ···············(Last·update: | 191 | ···············(Last·update: |
| 192 | ··············· | 192 | ···············7.1.2024) |
| 193 | ··············· | 193 | ··············· |
| 194 | ············</td> | 194 | ············</td> |
| 195 | ·········</tr> | 195 | ·········</tr> |
| 196 | ······</table> | 196 | ······</table> |
| 197 | ···</body> | 197 | ···</body> |
| 198 | </html> | 198 | </html> |
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| 26 | ··········o·SCALE_C | 26 | ··········o·SCALE_C |
| 27 | ····················SCALE_C {Real} | 27 | ····················SCALE_C {Real} |
| 28 | ····················scales·the·correlation·part·of·the·functional | 28 | ····················scales·the·correlation·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 185 | ······<hr> | 185 | ······<hr> |
| 186 | ······<table·class="default"·summary="footer"> | 186 | ······<table·class="default"·summary="footer"> |
| 187 | ·········<tr> | 187 | ·········<tr> |
| 188 | ············<td·align="left"> | 188 | ············<td·align="left"> |
| 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 189 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
| 191 | ···············(Last·update: | 191 | ···············(Last·update: |
| 192 | ··············· | 192 | ···············7.1.2024) |
| 193 | ··············· | 193 | ··············· |
| 194 | ············</td> | 194 | ············</td> |
| 195 | ·········</tr> | 195 | ·········</tr> |
| 196 | ······</table> | 196 | ······</table> |
| 197 | ···</body> | 197 | ···</body> |
| 198 | </html> | 198 | </html> |
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| 27 | ··········o·LAMBDA | 27 | ··········o·LAMBDA |
| 28 | ···················LAMBDA {Real} | 28 | ···················LAMBDA {Real} |
| 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. | 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. |
| 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 31 | ···················real. | 31 | ···················real. |
| 32 | ···················Default·value:·1.00000000E+000 | 32 | ···················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 282 | ······<hr> | 282 | ······<hr> |
| 283 | ······<table·class="default"·summary="footer"> | 283 | ······<table·class="default"·summary="footer"> |
| 284 | ·········<tr> | 284 | ·········<tr> |
| 285 | ············<td·align="left"> | 285 | ············<td·align="left"> |
| 286 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 286 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 287 | ············<td·align="right"> | 287 | ············<td·align="right"> |
| 288 | ···············(Last·update: | 288 | ···············(Last·update: |
| 289 | ··············· | 289 | ···············7.1.2024) |
| 290 | ··············· | 290 | ··············· |
| 291 | ············</td> | 291 | ············</td> |
| 292 | ·········</tr> | 292 | ·········</tr> |
| 293 | ······</table> | 293 | ······</table> |
| 294 | ···</body> | 294 | ···</body> |
| 295 | </html> | 295 | </html> |
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| 46 | ··········o·SCALE_X | 46 | ··········o·SCALE_X |
| 47 | ····················SCALE_X {Real} | 47 | ····················SCALE_X {Real} |
| 48 | ····················scales·the·exchange·part·of·the·functional | 48 | ····················scales·the·exchange·part·of·the·functional |
| 49 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ····················one·real. | 50 | ····················one·real. |
| 51 | ····················Default·value:·1.00000000E+000 | 51 | ····················Default·value:·1.00000000E+000 |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 177 | ······<hr> | 177 | ······<hr> |
| 178 | ······<table·class="default"·summary="footer"> | 178 | ······<table·class="default"·summary="footer"> |
| 179 | ·········<tr> | 179 | ·········<tr> |
| 180 | ············<td·align="left"> | 180 | ············<td·align="left"> |
| 181 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 181 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 182 | ············<td·align="right"> | 182 | ············<td·align="right"> |
| 183 | ···············(Last·update: | 183 | ···············(Last·update: |
| 184 | ··············· | 184 | ···············7.1.2024) |
| 185 | ··············· | 185 | ··············· |
| 186 | ············</td> | 186 | ············</td> |
| 187 | ·········</tr> | 187 | ·········</tr> |
| 188 | ······</table> | 188 | ······</table> |
| 189 | ···</body> | 189 | ···</body> |
| 190 | </html> | 190 | </html> |
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| 25 | ··········o·SCALE_C | 25 | ··········o·SCALE_C |
| 26 | ····················SCALE_C {Real} | 26 | ····················SCALE_C {Real} |
| 27 | ····················scales·the·correlation·part·of·the·functional | 27 | ····················scales·the·correlation·part·of·the·functional |
| 28 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 28 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 29 | ····················one·real. | 29 | ····················one·real. |
| 30 | ····················Default·value:·1.00000000E+000 | 30 | ····················Default·value:·1.00000000E+000 |
| 31 | =============================================================================== | 31 | =============================================================================== |
| 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 33 | page | 33 | page |
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| 150 | ·········<tr> | 150 | ·········<tr> |
| 151 | ············<td·align="left"> | 151 | ············<td·align="left"> |
| 152 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 152 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 153 | ············<td·align="right"> | 153 | ············<td·align="right"> |
| 154 | ···············(Last·update: | 154 | ···············(Last·update: |
| 155 | ··············· | 155 | ···············7.1.2024) |
| 156 | ··············· | 156 | ··············· |
| 157 | ············</td> | 157 | ············</td> |
| 158 | ·········</tr> | 158 | ·········</tr> |
| 159 | ······</table> | 159 | ······</table> |
| 160 | ···</body> | 160 | ···</body> |
| 161 | </html> | 161 | </html> |
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| 289 | ·········<tr> | 289 | ·········<tr> |
| 290 | ············<td·align="left"> | 290 | ············<td·align="left"> |
| 291 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 291 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 292 | ············<td·align="right"> | 292 | ············<td·align="right"> |
| 293 | ···············(Last·update: | 293 | ···············(Last·update: |
| 294 | ··············· | 294 | ···············7.1.2024) |
| 295 | ··············· | 295 | ··············· |
| 296 | ············</td> | 296 | ············</td> |
| 297 | ·········</tr> | 297 | ·········</tr> |
| 298 | ······</table> | 298 | ······</table> |
| 299 | ···</body> | 299 | ···</body> |
| 300 | </html> | 300 | </html> |
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| 52 | ··········o·SCALE_X | 52 | ··········o·SCALE_X |
| 53 | ····················SCALE_X {Real} | 53 | ····················SCALE_X {Real} |
| 54 | ····················scales·the·exchange·part·of·the·functional | 54 | ····················scales·the·exchange·part·of·the·functional |
| 55 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 55 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 56 | ····················one·real. | 56 | ····················one·real. |
| 57 | ····················Default·value:·1.00000000E+000 | 57 | ····················Default·value:·1.00000000E+000 |
| 58 | =============================================================================== | 58 | =============================================================================== |
| 59 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 59 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 60 | page | 60 | page |
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| 218 | ······<hr> | 218 | ······<hr> |
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| 220 | ·········<tr> | 220 | ·········<tr> |
| 221 | ············<td·align="left"> | 221 | ············<td·align="left"> |
| 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 223 | ············<td·align="right"> | 223 | ············<td·align="right"> |
| 224 | ···············(Last·update: | 224 | ···············(Last·update: |
| 225 | ··············· | 225 | ···············7.1.2024) |
| 226 | ··············· | 226 | ··············· |
| 227 | ············</td> | 227 | ············</td> |
| 228 | ·········</tr> | 228 | ·········</tr> |
| 229 | ······</table> | 229 | ······</table> |
| 230 | ···</body> | 230 | ···</body> |
| 231 | </html> | 231 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 245 | ······<hr> | 245 | ······<hr> |
| 246 | ······<table·class="default"·summary="footer"> | 246 | ······<table·class="default"·summary="footer"> |
| 247 | ·········<tr> | 247 | ·········<tr> |
| 248 | ············<td·align="left"> | 248 | ············<td·align="left"> |
| 249 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 249 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 250 | ············<td·align="right"> | 250 | ············<td·align="right"> |
| 251 | ···············(Last·update: | 251 | ···············(Last·update: |
| 252 | ··············· | 252 | ···············7.1.2024) |
| 253 | ··············· | 253 | ··············· |
| 254 | ············</td> | 254 | ············</td> |
| 255 | ·········</tr> | 255 | ·········</tr> |
| 256 | ······</table> | 256 | ······</table> |
| 257 | ···</body> | 257 | ···</body> |
| 258 | </html> | 258 | </html> |
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| 39 | ··········o·SCALE | 39 | ··········o·SCALE |
| 40 | ··················SCALE {Real} | 40 | ··················SCALE {Real} |
| 41 | ··················Scaling·of·the·energy·functional | 41 | ··················Scaling·of·the·energy·functional |
| 42 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 42 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 43 | ··················real. | 43 | ··················real. |
| 44 | ··················Default·value:·1.00000000E+000 | 44 | ··················Default·value:·1.00000000E+000 |
| 45 | =============================================================================== | 45 | =============================================================================== |
| 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 47 | page | 47 | page |
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| 256 | ······<table·class="default"·summary="footer"> | 256 | ······<table·class="default"·summary="footer"> |
| 257 | ·········<tr> | 257 | ·········<tr> |
| 258 | ············<td·align="left"> | 258 | ············<td·align="left"> |
| 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 260 | ············<td·align="right"> | 260 | ············<td·align="right"> |
| 261 | ···············(Last·update: | 261 | ···············(Last·update: |
| 262 | ··············· | 262 | ···············7.1.2024) |
| 263 | ··············· | 263 | ··············· |
| 264 | ············</td> | 264 | ············</td> |
| 265 | ·········</tr> | 265 | ·········</tr> |
| 266 | ······</table> | 266 | ······</table> |
| 267 | ···</body> | 267 | ···</body> |
| 268 | </html> | 268 | </html> |
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| 40 | ··········o·SCALE_C | 40 | ··········o·SCALE_C |
| 41 | ····················SCALE_C {Real} | 41 | ····················SCALE_C {Real} |
| 42 | ····················scales·the·correlation·part·of·the·functional | 42 | ····················scales·the·correlation·part·of·the·functional |
| 43 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 43 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 44 | ····················one·real. | 44 | ····················one·real. |
| 45 | ····················Default·value:·1.00000000E+000 | 45 | ····················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 325 | ······<hr> | 325 | ······<hr> |
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| 327 | ·········<tr> | 327 | ·········<tr> |
| 328 | ············<td·align="left"> | 328 | ············<td·align="left"> |
| 329 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 329 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 330 | ············<td·align="right"> | 330 | ············<td·align="right"> |
| 331 | ···············(Last·update: | 331 | ···············(Last·update: |
| 332 | ··············· | 332 | ···············7.1.2024) |
| 333 | ··············· | 333 | ··············· |
| 334 | ············</td> | 334 | ············</td> |
| 335 | ·········</tr> | 335 | ·········</tr> |
| 336 | ······</table> | 336 | ······</table> |
| 337 | ···</body> | 337 | ···</body> |
| 338 | </html> | 338 | </html> |
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| 55 | ··········o·SCALE_X | 55 | ··········o·SCALE_X |
| 56 | ····················SCALE_X {Real} | 56 | ····················SCALE_X {Real} |
| 57 | ····················scales·the·exchange·part·of·the·functional | 57 | ····················scales·the·exchange·part·of·the·functional |
| 58 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 58 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 59 | ····················one·real. | 59 | ····················one·real. |
| 60 | ····················Default·value:·1.00000000E+000 | 60 | ····················Default·value:·1.00000000E+000 |
| 61 | =============================================================================== | 61 | =============================================================================== |
| 62 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 62 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 63 | page | 63 | page |
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| 140 | ······<hr> | 140 | ······<hr> |
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| 142 | ·········<tr> | 142 | ·········<tr> |
| 143 | ············<td·align="left"> | 143 | ············<td·align="left"> |
| 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 145 | ············<td·align="right"> | 145 | ············<td·align="right"> |
| 146 | ···············(Last·update: | 146 | ···············(Last·update: |
| 147 | ··············· | 147 | ···············7.1.2024) |
| 148 | ··············· | 148 | ··············· |
| 149 | ············</td> | 149 | ············</td> |
| 150 | ·········</tr> | 150 | ·········</tr> |
| 151 | ······</table> | 151 | ······</table> |
| 152 | ···</body> | 152 | ···</body> |
| 153 | </html> | 153 | </html> |
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| 140 | ······<hr> | 140 | ······<hr> |
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| 142 | ·········<tr> | 142 | ·········<tr> |
| 143 | ············<td·align="left"> | 143 | ············<td·align="left"> |
| 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 144 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 145 | ············<td·align="right"> | 145 | ············<td·align="right"> |
| 146 | ···············(Last·update: | 146 | ···············(Last·update: |
| 147 | ··············· | 147 | ···············7.1.2024) |
| 148 | ··············· | 148 | ··············· |
| 149 | ············</td> | 149 | ············</td> |
| 150 | ·········</tr> | 150 | ·········</tr> |
| 151 | ······</table> | 151 | ······</table> |
| 152 | ···</body> | 152 | ···</body> |
| 153 | </html> | 153 | </html> |
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| 222 | ·········<tr> | 222 | ·········<tr> |
| 223 | ············<td·align="left"> | 223 | ············<td·align="left"> |
| 224 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 224 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 225 | ············<td·align="right"> | 225 | ············<td·align="right"> |
| 226 | ···············(Last·update: | 226 | ···············(Last·update: |
| 227 | ··············· | 227 | ···············7.1.2024) |
| 228 | ··············· | 228 | ··············· |
| 229 | ············</td> | 229 | ············</td> |
| 230 | ·········</tr> | 230 | ·········</tr> |
| 231 | ······</table> | 231 | ······</table> |
| 232 | ···</body> | 232 | ···</body> |
| 233 | </html> | 233 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 244 | ·········<tr> | 244 | ·········<tr> |
| 245 | ············<td·align="left"> | 245 | ············<td·align="left"> |
| 246 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 246 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 247 | ············<td·align="right"> | 247 | ············<td·align="right"> |
| 248 | ···············(Last·update: | 248 | ···············(Last·update: |
| 249 | ··············· | 249 | ···············7.1.2024) |
| 250 | ··············· | 250 | ··············· |
| 251 | ············</td> | 251 | ············</td> |
| 252 | ·········</tr> | 252 | ·········</tr> |
| 253 | ······</table> | 253 | ······</table> |
| 254 | ···</body> | 254 | ···</body> |
| 255 | </html> | 255 | </html> |
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| 42 | ··········o·SCALE_C | 42 | ··········o·SCALE_C |
| 43 | ····················SCALE_C {Real} | 43 | ····················SCALE_C {Real} |
| 44 | ····················scales·the·correlation·part·of·the·functional | 44 | ····················scales·the·correlation·part·of·the·functional |
| 45 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 45 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 46 | ····················one·real. | 46 | ····················one·real. |
| 47 | ····················Default·value:·1.00000000E+000 | 47 | ····················Default·value:·1.00000000E+000 |
| 48 | =============================================================================== | 48 | =============================================================================== |
| 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 50 | page | 50 | page |
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| 214 | ·········<tr> | 214 | ·········<tr> |
| 215 | ············<td·align="left"> | 215 | ············<td·align="left"> |
| 216 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 216 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 217 | ············<td·align="right"> | 217 | ············<td·align="right"> |
| 218 | ···············(Last·update: | 218 | ···············(Last·update: |
| 219 | ··············· | 219 | ···············7.1.2024) |
| 220 | ··············· | 220 | ··············· |
| 221 | ············</td> | 221 | ············</td> |
| 222 | ·········</tr> | 222 | ·········</tr> |
| 223 | ······</table> | 223 | ······</table> |
| 224 | ···</body> | 224 | ···</body> |
| 225 | </html> | 225 | </html> |
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| 33 | ···············XA {Real} | 33 | ···············XA {Real} |
| 34 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, | 34 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, |
| 35 | ···············just·the·mixing) | 35 | ···············just·the·mixing) |
| 36 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 36 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 37 | ···············real. | 37 | ···············real. |
| 38 | ···············Default·value:·6.66666667E-001 | 38 | ···············Default·value:·6.66666667E-001 |
| 39 | =============================================================================== | 39 | =============================================================================== |
| 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 41 | page | 41 | page |
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| 242 | ······<hr> | 242 | ······<hr> |
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| 244 | ·········<tr> | 244 | ·········<tr> |
| 245 | ············<td·align="left"> | 245 | ············<td·align="left"> |
| 246 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 246 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 247 | ············<td·align="right"> | 247 | ············<td·align="right"> |
| 248 | ···············(Last·update: | 248 | ···············(Last·update: |
| 249 | ··············· | 249 | ···············7.1.2024) |
| 250 | ··············· | 250 | ··············· |
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| 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 260 | ············<td·align="right"> | 260 | ············<td·align="right"> |
| 261 | ···············(Last·update: | 261 | ···············(Last·update: |
| 262 | ··············· | 262 | ···············7.1.2024) |
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| 282 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 282 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 283 | ············<td·align="right"> | 283 | ············<td·align="right"> |
| 284 | ···············(Last·update: | 284 | ···············(Last·update: |
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| 367 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 367 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 368 | ············<td·align="right"> | 368 | ············<td·align="right"> |
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| 208 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 208 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 209 | ············<td·align="right"> | 209 | ············<td·align="right"> |
| 210 | ···············(Last·update: | 210 | ···············(Last·update: |
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| 217 | </html> | 217 | </html> |
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| 31 | ··········o·K_RHO | 31 | ··········o·K_RHO |
| 32 | ··················K_RHO {Real} | 32 | ··················K_RHO {Real} |
| 33 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). | 33 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). |
| 34 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 34 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 35 | ··················real. | 35 | ··················real. |
| 36 | ··················Default·value:·4.20000000E-001 | 36 | ··················Default·value:·4.20000000E-001 |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 39 | page | 39 | page |
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| 185 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 185 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 186 | ············<td·align="right"> | 186 | ············<td·align="right"> |
| 187 | ···············(Last·update: | 187 | ···············(Last·update: |
| 188 | ··············· | 188 | ···············7.1.2024) |
| 189 | ··············· | 189 | ··············· |
| 190 | ············</td> | 190 | ············</td> |
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| 193 | ···</body> | 193 | ···</body> |
| 194 | </html> | 194 | </html> |
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| 31 | ·······················o···SOE | 31 | ·······················o···SOE |
| 32 | ·······························Without·description,·yet. | 32 | ·······························Without·description,·yet. |
| 33 | ·······················o···SUM_EIGENVALUES | 33 | ·······················o···SUM_EIGENVALUES |
| 34 | ·······························Without·description,·yet. | 34 | ·······························Without·description,·yet. |
| 35 | ·······················o···XC_FUNCTIONAL | 35 | ·······················o···XC_FUNCTIONAL |
| 36 | ·······························Without·description,·yet. | 36 | ·······························Without·description,·yet. |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 395 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 395 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 396 | ············<td·align="right"> | 396 | ············<td·align="right"> |
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| 398 | ··············· | 398 | ···············7.1.2024) |
| 399 | ··············· | 399 | ··············· |
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| 952 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 952 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 953 | ············<td·align="right"> | 953 | ············<td·align="right"> |
| 954 | ···············(Last·update: | 954 | ···············(Last·update: |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 388 | ··············· | 388 | ···············7.1.2024) |
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| 390 | ············</td> | 390 | ············</td> |
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| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 388 | ··············· | 388 | ···············7.1.2024) |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
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| 390 | ············</td> | 390 | ············</td> |
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| 394 | </html> | 394 | </html> |
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| 100 | ·········<tr> | 100 | ·········<tr> |
| 101 | ············<td·align="left"> | 101 | ············<td·align="left"> |
| 102 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 102 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 103 | ············<td·align="right"> | 103 | ············<td·align="right"> |
| 104 | ···············(Last·update: | 104 | ···············(Last·update: |
| 105 | ··············· | 105 | ···············7.1.2024) |
| 106 | ··············· | 106 | ··············· |
| 107 | ············</td> | 107 | ············</td> |
| 108 | ·········</tr> | 108 | ·········</tr> |
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| 110 | ···</body> | 110 | ···</body> |
| 111 | </html> | 111 | </html> |
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| 15 | ··········o·COUNT | 15 | ··········o·COUNT |
| 16 | ··········o·ENERGIES | 16 | ··········o·ENERGIES |
| 17 | ··········o·ENERGIES_VAR | 17 | ··········o·ENERGIES_VAR |
| 18 | ··········o·FORCES | 18 | ··········o·FORCES |
| 19 | ····*·****·Keywords·**** | 19 | ····*·****·Keywords·**** |
| 20 | ··········o·none | 20 | ··········o·none |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 23 | page | 23 | page |
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| 165 | ············<td·align="left"> | 165 | ············<td·align="left"> |
| 166 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 166 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 167 | ············<td·align="right"> | 167 | ············<td·align="right"> |
| 168 | ···············(Last·update: | 168 | ···············(Last·update: |
| 169 | ··············· | 169 | ···············7.1.2024) |
| 170 | ··············· | 170 | ··············· |
| 171 | ············</td> | 171 | ············</td> |
| 172 | ·········</tr> | 172 | ·········</tr> |
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| 174 | ···</body> | 174 | ···</body> |
| 175 | </html> | 175 | </html> |
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| 193 | ············<td·align="left"> | 193 | ············<td·align="left"> |
| 194 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 194 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 195 | ············<td·align="right"> | 195 | ············<td·align="right"> |
| 196 | ···············(Last·update: | 196 | ···············(Last·update: |
| 197 | ··············· | 197 | ···············7.1.2024) |
| 198 | ··············· | 198 | ··············· |
| 199 | ············</td> | 199 | ············</td> |
| 200 | ·········</tr> | 200 | ·········</tr> |
| 201 | ······</table> | 201 | ······</table> |
| 202 | ···</body> | 202 | ···</body> |
| 203 | </html> | 203 | </html> |
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| 31 | ··········o·MAP | 31 | ··········o·MAP |
| 32 | ················MAP {Integer} | 32 | ················MAP {Integer} |
| 33 | ················Provides·the·index·of·the·fragment·of·the·MIXED·force_eval | 33 | ················Provides·the·index·of·the·fragment·of·the·MIXED·force_eval |
| 34 | ················mapped·on·the·locally·defined·fragment. | 34 | ················mapped·on·the·locally·defined·fragment. |
| 35 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ················integer. | 36 | ················integer. |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 39 | page | 39 | page |
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| 159 | ·········<tr> | 159 | ·········<tr> |
| 160 | ············<td·align="left"> | 160 | ············<td·align="left"> |
| 161 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 161 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 162 | ············<td·align="right"> | 162 | ············<td·align="right"> |
| 163 | ···············(Last·update: | 163 | ···············(Last·update: |
| 164 | ··············· | 164 | ···············7.1.2024) |
| 165 | ··············· | 165 | ··············· |
| 166 | ············</td> | 166 | ············</td> |
| 167 | ·········</tr> | 167 | ·········</tr> |
| 168 | ······</table> | 168 | ······</table> |
| 169 | ···</body> | 169 | ···</body> |
| 170 | </html> | 170 | </html> |
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| 162 | ············<td·align="left"> | 162 | ············<td·align="left"> |
| 163 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 163 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 164 | ············<td·align="right"> | 164 | ············<td·align="right"> |
| 165 | ···············(Last·update: | 165 | ···············(Last·update: |
| 166 | ··············· | 166 | ···············7.1.2024) |
| 167 | ··············· | 167 | ··············· |
| 168 | ············</td> | 168 | ············</td> |
| 169 | ·········</tr> | 169 | ·········</tr> |
| 170 | ······</table> | 170 | ······</table> |
| 171 | ···</body> | 171 | ···</body> |
| 172 | </html> | 172 | </html> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 11 | ······FORCE_EVAL_EMBED | 11 | ······FORCE_EVAL_EMBED |
| 12 | ····*·This·section·can·be·repeated. | 12 | ····*·This·section·can·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·FRAGMENT | 14 | ··········o·FRAGMENT |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 15 | ····*·This·section·can·be·repeated. | 15 | ····*·This·section·can·be·repeated. |
| 16 | ····*·****·Subsections·**** | 16 | ····*·****·Subsections·**** |
| 17 | ··········o·FORCE_EVAL | 17 | ··········o·FORCE_EVAL |
| 18 | ··········o·FORCE_EVAL_EMBED | 18 | ··········o·FORCE_EVAL_EMBED |
| 19 | ····*·****·Keywords·**** | 19 | ····*·****·Keywords·**** |
| 20 | ··········o·none | 20 | ··········o·none |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 95 | ·········<tr> | 95 | ·········<tr> |
| 96 | ············<td·align="left"> | 96 | ············<td·align="left"> |
| 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 98 | ············<td·align="right"> | 98 | ············<td·align="right"> |
| 99 | ···············(Last·update: | 99 | ···············(Last·update: |
| 100 | ··············· | 100 | ···············7.1.2024) |
| 101 | ··············· | 101 | ··············· |
| 102 | ············</td> | 102 | ············</td> |
| 103 | ·········</tr> | 103 | ·········</tr> |
| 104 | ······</table> | 104 | ······</table> |
| 105 | ···</body> | 105 | ···</body> |
| 106 | </html> | 106 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·EMBED·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·EMBED·/·PRINT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROGRAM_RUN_INFO | 13 | ··········o·PROGRAM_RUN_INFO |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 234 | ·········<tr> | 234 | ·········<tr> |
| 235 | ············<td·align="left"> | 235 | ············<td·align="left"> |
| 236 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 236 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 237 | ············<td·align="right"> | 237 | ············<td·align="right"> |
| 238 | ···············(Last·update: | 238 | ···············(Last·update: |
| 239 | ··············· | 239 | ···············7.1.2024) |
| 240 | ··············· | 240 | ··············· |
| 241 | ············</td> | 241 | ············</td> |
| 242 | ·········</tr> | 242 | ·········</tr> |
| 243 | ······</table> | 243 | ······</table> |
| 244 | ···</body> | 244 | ···</body> |
| 245 | </html> | 245 | </html> |
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| 327 | ·········<tr> | 327 | ·········<tr> |
| 328 | ············<td·align="left"> | 328 | ············<td·align="left"> |
| 329 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 329 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 330 | ············<td·align="right"> | 330 | ············<td·align="right"> |
| 331 | ···············(Last·update: | 331 | ···············(Last·update: |
| 332 | ··············· | 332 | ···············7.1.2024) |
| 333 | ··············· | 333 | ··············· |
| 334 | ············</td> | 334 | ············</td> |
| 335 | ·········</tr> | 335 | ·········</tr> |
| 336 | ······</table> | 336 | ······</table> |
| 337 | ···</body> | 337 | ···</body> |
| 338 | </html> | 338 | </html> |
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| 126 | ······<hr> | 126 | ······<hr> |
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| 128 | ·········<tr> | 128 | ·········<tr> |
| 129 | ············<td·align="left"> | 129 | ············<td·align="left"> |
| 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 131 | ············<td·align="right"> | 131 | ············<td·align="right"> |
| 132 | ···············(Last·update: | 132 | ···············(Last·update: |
| 133 | ··············· | 133 | ···············7.1.2024) |
| 134 | ··············· | 134 | ··············· |
| 135 | ············</td> | 135 | ············</td> |
| 136 | ·········</tr> | 136 | ·········</tr> |
| 137 | ······</table> | 137 | ······</table> |
| 138 | ···</body> | 138 | ···</body> |
| 139 | </html> | 139 | </html> |
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| 327 | ······<hr> | 327 | ······<hr> |
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| 329 | ·········<tr> | 329 | ·········<tr> |
| 330 | ············<td·align="left"> | 330 | ············<td·align="left"> |
| 331 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 331 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 332 | ············<td·align="right"> | 332 | ············<td·align="right"> |
| 333 | ···············(Last·update: | 333 | ···············(Last·update: |
| 334 | ··············· | 334 | ···············7.1.2024) |
| 335 | ··············· | 335 | ··············· |
| 336 | ············</td> | 336 | ············</td> |
| 337 | ·········</tr> | 337 | ·········</tr> |
| 338 | ······</table> | 338 | ······</table> |
| 339 | ···</body> | 339 | ···</body> |
| 340 | </html> | 340 | </html> |
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| 126 | ······<hr> | 126 | ······<hr> |
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| 128 | ·········<tr> | 128 | ·········<tr> |
| 129 | ············<td·align="left"> | 129 | ············<td·align="left"> |
| 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 131 | ············<td·align="right"> | 131 | ············<td·align="right"> |
| 132 | ···············(Last·update: | 132 | ···············(Last·update: |
| 133 | ··············· | 133 | ···············7.1.2024) |
| 134 | ··············· | 134 | ··············· |
| 135 | ············</td> | 135 | ············</td> |
| 136 | ·········</tr> | 136 | ·········</tr> |
| 137 | ······</table> | 137 | ······</table> |
| 138 | ···</body> | 138 | ···</body> |
| 139 | </html> | 139 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·LAMBDA | 17 | ··········o·LAMBDA |
| 18 | ···················LAMBDA {Real} | 18 | ···················LAMBDA {Real} |
| 19 | ···················Specify·the·mixing·parameter·lambda·in·the·formula. | 19 | ···················Specify·the·mixing·parameter·lambda·in·the·formula. |
| 20 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 20 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 21 | ···················real. | 21 | ···················real. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 190 | ······<hr> | 190 | ······<hr> |
| 191 | ······<table·class="default"·summary="footer"> | 191 | ······<table·class="default"·summary="footer"> |
| 192 | ·········<tr> | 192 | ·········<tr> |
| 193 | ············<td·align="left"> | 193 | ············<td·align="left"> |
| 194 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 194 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 195 | ············<td·align="right"> | 195 | ············<td·align="right"> |
| 196 | ···············(Last·update: | 196 | ···············(Last·update: |
| 197 | ··············· | 197 | ···············7.1.2024) |
| 198 | ··············· | 198 | ··············· |
| 199 | ············</td> | 199 | ············</td> |
| 200 | ·········</tr> | 200 | ·········</tr> |
| 201 | ······</table> | 201 | ······</table> |
| 202 | ···</body> | 202 | ···</body> |
| 203 | </html> | 203 | </html> |
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| 31 | ··········o·MAP | 31 | ··········o·MAP |
| 32 | ················MAP {Integer} | 32 | ················MAP {Integer} |
| 33 | ················Provides·the·index·of·the·fragment·of·the·MIXED·force_eval | 33 | ················Provides·the·index·of·the·fragment·of·the·MIXED·force_eval |
| 34 | ················mapped·on·the·locally·defined·fragment. | 34 | ················mapped·on·the·locally·defined·fragment. |
| 35 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ················integer. | 36 | ················integer. |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 39 | page | 39 | page |
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| 157 | ······<hr> | 157 | ······<hr> |
| 158 | ······<table·class="default"·summary="footer"> | 158 | ······<table·class="default"·summary="footer"> |
| 159 | ·········<tr> | 159 | ·········<tr> |
| 160 | ············<td·align="left"> | 160 | ············<td·align="left"> |
| 161 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 161 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 162 | ············<td·align="right"> | 162 | ············<td·align="right"> |
| 163 | ···············(Last·update: | 163 | ···············(Last·update: |
| 164 | ··············· | 164 | ···············7.1.2024) |
| 165 | ··············· | 165 | ··············· |
| 166 | ············</td> | 166 | ············</td> |
| 167 | ·········</tr> | 167 | ·········</tr> |
| 168 | ······</table> | 168 | ······</table> |
| 169 | ···</body> | 169 | ···</body> |
| 170 | </html> | 170 | </html> |
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| 161 | ·········<tr> | 161 | ·········<tr> |
| 162 | ············<td·align="left"> | 162 | ············<td·align="left"> |
| 163 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 163 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 164 | ············<td·align="right"> | 164 | ············<td·align="right"> |
| 165 | ···············(Last·update: | 165 | ···············(Last·update: |
| 166 | ··············· | 166 | ···············7.1.2024) |
| 167 | ··············· | 167 | ··············· |
| 168 | ············</td> | 168 | ············</td> |
| 169 | ·········</tr> | 169 | ·········</tr> |
| 170 | ······</table> | 170 | ······</table> |
| 171 | ···</body> | 171 | ···</body> |
| 172 | </html> | 172 | </html> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 11 | ······FORCE_EVAL_MIXED | 11 | ······FORCE_EVAL_MIXED |
| 12 | ····*·This·section·can·be·repeated. | 12 | ····*·This·section·can·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·FRAGMENT | 14 | ··········o·FRAGMENT |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 15 | ····*·This·section·can·be·repeated. | 15 | ····*·This·section·can·be·repeated. |
| 16 | ····*·****·Subsections·**** | 16 | ····*·****·Subsections·**** |
| 17 | ··········o·FORCE_EVAL | 17 | ··········o·FORCE_EVAL |
| 18 | ··········o·FORCE_EVAL_MIXED | 18 | ··········o·FORCE_EVAL_MIXED |
| 19 | ····*·****·Keywords·**** | 19 | ····*·****·Keywords·**** |
| 20 | ··········o·none | 20 | ··········o·none |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 220 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 220 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 221 | ············<td·align="right"> | 221 | ············<td·align="right"> |
| 222 | ···············(Last·update: | 222 | ···············(Last·update: |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 469 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 469 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 470 | ············<td·align="right"> | 470 | ············<td·align="right"> |
| 471 | ···············(Last·update: | 471 | ···············(Last·update: |
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| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·MIXED·/·MIXED_CDFT·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·MIXED·/·MIXED_CDFT·/·PRINT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROGRAM_RUN_INFO | 13 | ··········o·PROGRAM_RUN_INFO |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 854 | ············<td·align="left"> | 854 | ············<td·align="left"> |
| 855 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 855 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 856 | ············<td·align="right"> | 856 | ············<td·align="right"> |
| 857 | ···············(Last·update: | 857 | ···············(Last·update: |
| 858 | ··············· | 858 | ···············7.1.2024) |
| 859 | ··············· | 859 | ··············· |
| 860 | ············</td> | 860 | ············</td> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
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| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
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| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
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| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
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| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
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| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
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| 107 | </html> | 107 | </html> |
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| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·DIPOLE | 13 | ··········o·DIPOLE |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 159 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 159 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 160 | ············<td·align="right"> | 160 | ············<td·align="right"> |
| 161 | ···············(Last·update: | 161 | ···············(Last·update: |
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| 164 | ············</td> | 164 | ············</td> |
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| 168 | </html> | 168 | </html> |
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| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
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| 259 | </html> | 259 | </html> |
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| 312 | ············<td·align="left"> | 312 | ············<td·align="left"> |
| 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
| 315 | ···············(Last·update: | 315 | ···············(Last·update: |
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| 318 | ············</td> | 318 | ············</td> |
| 319 | ·········</tr> | 319 | ·········</tr> |
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| 322 | </html> | 322 | </html> |
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| 64 | ··········o·R0 | 64 | ··········o·R0 |
| 65 | ···············R0 {Real} | 65 | ···············R0 {Real} |
| 66 | ···············Defines·the·equilibrium·distance. | 66 | ···············Defines·the·equilibrium·distance. |
| 67 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 67 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 68 | ···············real. | 68 | ···············real. |
| 69 | ···············Default_unit:[bohr] | 69 | ···············Default_unit:[bohr] |
| 70 | =============================================================================== | 70 | =============================================================================== |
| 71 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 71 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 72 | page | 72 | page |
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| 584 | ············<td·align="left"> | 584 | ············<td·align="left"> |
| 585 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 585 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 586 | ············<td·align="right"> | 586 | ············<td·align="right"> |
| 587 | ···············(Last·update: | 587 | ···············(Last·update: |
| 588 | ··············· | 588 | ···············7.1.2024) |
| 589 | ··············· | 589 | ··············· |
| 590 | ············</td> | 590 | ············</td> |
| 591 | ·········</tr> | 591 | ·········</tr> |
| 592 | ······</table> | 592 | ······</table> |
| 593 | ···</body> | 593 | ···</body> |
| 594 | </html> | 594 | </html> |
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| 125 | ··········o·THETA0 | 125 | ··········o·THETA0 |
| 126 | ···················THETA0 {Real} | 126 | ···················THETA0 {Real} |
| 127 | ···················Defines·the·equilibrium·angle. | 127 | ···················Defines·the·equilibrium·angle. |
| 128 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 128 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 129 | ···················real. | 129 | ···················real. |
| 130 | ···················Default_unit:[rad] | 130 | ···················Default_unit:[rad] |
| 131 | =============================================================================== | 131 | =============================================================================== |
| 132 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 132 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 133 | page | 133 | page |
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| 339 | ·········<tr> | 339 | ·········<tr> |
| 340 | ············<td·align="left"> | 340 | ············<td·align="left"> |
| 341 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 341 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 342 | ············<td·align="right"> | 342 | ············<td·align="right"> |
| 343 | ···············(Last·update: | 343 | ···············(Last·update: |
| 344 | ··············· | 344 | ···············7.1.2024) |
| 345 | ··············· | 345 | ··············· |
| 346 | ············</td> | 346 | ············</td> |
| 347 | ·········</tr> | 347 | ·········</tr> |
| 348 | ······</table> | 348 | ······</table> |
| 349 | ···</body> | 349 | ···</body> |
| 350 | </html> | 350 | </html> |
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| 69 | ··········o·R0 | 69 | ··········o·R0 |
| 70 | ···············R0 {Real} | 70 | ···············R0 {Real} |
| 71 | ···············Defines·the·equilibrium·distance. | 71 | ···············Defines·the·equilibrium·distance. |
| 72 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 72 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 73 | ···············real. | 73 | ···············real. |
| 74 | ···············Default_unit:[bohr] | 74 | ···············Default_unit:[bohr] |
| 75 | =============================================================================== | 75 | =============================================================================== |
| 76 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 76 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 77 | page | 77 | page |
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| 158 | ·········<tr> | 158 | ·········<tr> |
| 159 | ············<td·align="left"> | 159 | ············<td·align="left"> |
| 160 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 160 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 161 | ············<td·align="right"> | 161 | ············<td·align="right"> |
| 162 | ···············(Last·update: | 162 | ···············(Last·update: |
| 163 | ··············· | 163 | ···············7.1.2024) |
| 164 | ··············· | 164 | ··············· |
| 165 | ············</td> | 165 | ············</td> |
| 166 | ·········</tr> | 166 | ·········</tr> |
| 167 | ······</table> | 167 | ······</table> |
| 168 | ···</body> | 168 | ···</body> |
| 169 | </html> | 169 | </html> |
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| 22 | ·················word. | 22 | ·················word. |
| 23 | ··········o·CHARGE | 23 | ··········o·CHARGE |
| 24 | ···················CHARGE {Real} | 24 | ···················CHARGE {Real} |
| 25 | ···················Defines·the·charge·of·the·MM·atom·in·electron·charge·unit. | 25 | ···················Defines·the·charge·of·the·MM·atom·in·electron·charge·unit. |
| 26 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 26 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 27 | ···················real. | 27 | ···················real. |
| 28 | =============================================================================== | 28 | =============================================================================== |
| 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 30 | page | 30 | page |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 264 | ·········<tr> | 264 | ·········<tr> |
| 265 | ············<td·align="left"> | 265 | ············<td·align="left"> |
| 266 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 266 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 267 | ············<td·align="right"> | 267 | ············<td·align="right"> |
| 268 | ···············(Last·update: | 268 | ···············(Last·update: |
| 269 | ··············· | 269 | ···············7.1.2024) |
| 270 | ··············· | 270 | ··············· |
| 271 | ············</td> | 271 | ············</td> |
| 272 | ·········</tr> | 272 | ·········</tr> |
| 273 | ······</table> | 273 | ······</table> |
| 274 | ···</body> | 274 | ···</body> |
| 275 | </html> | 275 | </html> |
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| 45 | ··········o·TYPE | 45 | ··········o·TYPE |
| 46 | ·················TYPE {Word} | 46 | ·················TYPE {Word} |
| 47 | ·················Defines·the·damping·type. | 47 | ·················Defines·the·damping·type. |
| 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 49 | ·················word. | 49 | ·················word. |
| 50 | ·················Default·value:·TANG-TOENNIES | 50 | ·················Default·value:·TANG-TOENNIES |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 159 | ······<hr> | 159 | ······<hr> |
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| 161 | ·········<tr> | 161 | ·········<tr> |
| 162 | ············<td·align="left"> | 162 | ············<td·align="left"> |
| 163 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 163 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 164 | ············<td·align="right"> | 164 | ············<td·align="right"> |
| 165 | ···············(Last·update: | 165 | ···············(Last·update: |
| 166 | ··············· | 166 | ···············7.1.2024) |
| 167 | ··············· | 167 | ··············· |
| 168 | ············</td> | 168 | ············</td> |
| 169 | ·········</tr> | 169 | ·········</tr> |
| 170 | ······</table> | 170 | ······</table> |
| 171 | ···</body> | 171 | ···</body> |
| 172 | </html> | 172 | </html> |
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| 24 | ·················Default_unit:[angstrom^3] | 24 | ·················Default_unit:[angstrom^3] |
| 25 | ··········o·ATOM | 25 | ··········o·ATOM |
| 26 | ·················ATOM {Word} | 26 | ·················ATOM {Word} |
| 27 | ·················Defines·the·atomic·kind·of·the·SCF·dipole. | 27 | ·················Defines·the·atomic·kind·of·the·SCF·dipole. |
| 28 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 28 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 29 | ·················word. | 29 | ·················word. |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 32 | page | 32 | page |
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| 267 | ·········<tr> | 267 | ·········<tr> |
| 268 | ············<td·align="left"> | 268 | ············<td·align="left"> |
| 269 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 269 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 270 | ············<td·align="right"> | 270 | ············<td·align="right"> |
| 271 | ···············(Last·update: | 271 | ···············(Last·update: |
| 272 | ··············· | 272 | ···············7.1.2024) |
| 273 | ··············· | 273 | ··············· |
| 274 | ············</td> | 274 | ············</td> |
| 275 | ·········</tr> | 275 | ·········</tr> |
| 276 | ······</table> | 276 | ······</table> |
| 277 | ···</body> | 277 | ···</body> |
| 278 | </html> | 278 | </html> |
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| 49 | ··········o·PHI0 | 49 | ··········o·PHI0 |
| 50 | ·················PHI0 {Real} | 50 | ·················PHI0 {Real} |
| 51 | ·················Defines·the·phase·of·the·potential. | 51 | ·················Defines·the·phase·of·the·potential. |
| 52 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 52 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 53 | ·················real. | 53 | ·················real. |
| 54 | ·················Default_unit:[rad] | 54 | ·················Default_unit:[rad] |
| 55 | =============================================================================== | 55 | =============================================================================== |
| 56 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 56 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 57 | page | 57 | page |
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| 422 | ············<td·align="left"> | 422 | ············<td·align="left"> |
| 423 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 423 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 424 | ············<td·align="right"> | 424 | ············<td·align="right"> |
| 425 | ···············(Last·update: | 425 | ···············(Last·update: |
| 426 | ··············· | 426 | ···············7.1.2024) |
| 427 | ··············· | 427 | ··············· |
| 428 | ············</td> | 428 | ············</td> |
| 429 | ·········</tr> | 429 | ·········</tr> |
| 430 | ······</table> | 430 | ······</table> |
| 431 | ···</body> | 431 | ···</body> |
| 432 | </html> | 432 | </html> |
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| 493 | ············<td·align="left"> | 493 | ············<td·align="left"> |
| 494 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 494 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 495 | ············<td·align="right"> | 495 | ············<td·align="right"> |
| 496 | ···············(Last·update: | 496 | ···············(Last·update: |
| 497 | ··············· | 497 | ···············7.1.2024) |
| 498 | ··············· | 498 | ··············· |
| 499 | ············</td> | 499 | ············</td> |
| 500 | ·········</tr> | 500 | ·········</tr> |
| 501 | ······</table> | 501 | ······</table> |
| 502 | ···</body> | 502 | ···</body> |
| 503 | </html> | 503 | </html> |
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| 523 | ·········<tr> | 523 | ·········<tr> |
| 524 | ············<td·align="left"> | 524 | ············<td·align="left"> |
| 525 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 525 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 526 | ············<td·align="right"> | 526 | ············<td·align="right"> |
| 527 | ···············(Last·update: | 527 | ···············(Last·update: |
| 528 | ··············· | 528 | ···············7.1.2024) |
| 529 | ··············· | 529 | ··············· |
| 530 | ············</td> | 530 | ············</td> |
| 531 | ·········</tr> | 531 | ·········</tr> |
| 532 | ······</table> | 532 | ······</table> |
| 533 | ···</body> | 533 | ···</body> |
| 534 | </html> | 534 | </html> |
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| 564 | ·········<tr> | 564 | ·········<tr> |
| 565 | ············<td·align="left"> | 565 | ············<td·align="left"> |
| 566 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 566 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 567 | ············<td·align="right"> | 567 | ············<td·align="right"> |
| 568 | ···············(Last·update: | 568 | ···············(Last·update: |
| 569 | ··············· | 569 | ···············7.1.2024) |
| 570 | ··············· | 570 | ··············· |
| 571 | ············</td> | 571 | ············</td> |
| 572 | ·········</tr> | 572 | ·········</tr> |
| 573 | ······</table> | 573 | ······</table> |
| 574 | ···</body> | 574 | ···</body> |
| 575 | </html> | 575 | </html> |
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| 178 | ······<hr> | 178 | ······<hr> |
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| 180 | ·········<tr> | 180 | ·········<tr> |
| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
| 189 | ······</table> | 189 | ······</table> |
| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 135 | ······<hr> | 135 | ······<hr> |
| 136 | ······<table·class="default"·summary="footer"> | 136 | ······<table·class="default"·summary="footer"> |
| 137 | ·········<tr> | 137 | ·········<tr> |
| 138 | ············<td·align="left"> | 138 | ············<td·align="left"> |
| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
| 142 | ··············· | 142 | ···············7.1.2024) |
| 143 | ··············· | 143 | ··············· |
| 144 | ············</td> | 144 | ············</td> |
| 145 | ·········</tr> | 145 | ·········</tr> |
| 146 | ······</table> | 146 | ······</table> |
| 147 | ···</body> | 147 | ···</body> |
| 148 | </html> | 148 | </html> |
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| 691 | ······<hr> | 691 | ······<hr> |
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| 693 | ·········<tr> | 693 | ·········<tr> |
| 694 | ············<td·align="left"> | 694 | ············<td·align="left"> |
| 695 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 695 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 696 | ············<td·align="right"> | 696 | ············<td·align="right"> |
| 697 | ···············(Last·update: | 697 | ···············(Last·update: |
| 698 | ··············· | 698 | ···············7.1.2024) |
| 699 | ··············· | 699 | ··············· |
| 700 | ············</td> | 700 | ············</td> |
| 701 | ·········</tr> | 701 | ·········</tr> |
| 702 | ······</table> | 702 | ······</table> |
| 703 | ···</body> | 703 | ···</body> |
| 704 | </html> | 704 | </html> |
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| 132 | ·················RCUT {Real} | 132 | ·················RCUT {Real} |
| 133 | ·················Defines·the·cutoff·parameter·of·GAL19·potential | 133 | ·················Defines·the·cutoff·parameter·of·GAL19·potential |
| 134 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 134 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 135 | ·················real. | 135 | ·················real. |
| 136 | ·················Default·value:·3.20000000E+000 | 136 | ·················Default·value:·3.20000000E+000 |
| 137 | ·················Default_unit:[angstrom] | 137 | ·················Default_unit:[angstrom] |
| 138 | =============================================================================== | 138 | =============================================================================== |
| 139 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 139 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 140 | page | 140 | page |
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| 394 | ······<hr> | 394 | ······<hr> |
| 395 | ······<table·class="default"·summary="footer"> | 395 | ······<table·class="default"·summary="footer"> |
| 396 | ·········<tr> | 396 | ·········<tr> |
| 397 | ············<td·align="left"> | 397 | ············<td·align="left"> |
| 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 399 | ············<td·align="right"> | 399 | ············<td·align="right"> |
| 400 | ···············(Last·update: | 400 | ···············(Last·update: |
| 401 | ··············· | 401 | ···············7.1.2024) |
| 402 | ··············· | 402 | ··············· |
| 403 | ············</td> | 403 | ············</td> |
| 404 | ·········</tr> | 404 | ·········</tr> |
| 405 | ······</table> | 405 | ······</table> |
| 406 | ···</body> | 406 | ···</body> |
| 407 | </html> | 407 | </html> |
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| 78 | ···················Default_unit:[internal_cp2k] | 78 | ···················Default_unit:[internal_cp2k] |
| 79 | ··········o·VARIABLES | 79 | ··········o·VARIABLES |
| 80 | ······················VARIABLES {Word} ... | 80 | ······················VARIABLES {Word} ... |
| 81 | ······················Defines·the·variable·of·the·functional·form. | 81 | ······················Defines·the·variable·of·the·functional·form. |
| 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 83 | ······················words. | 83 | ······················words. |
| 84 | =============================================================================== | 84 | =============================================================================== |
| 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 86 | page | 86 | page |
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| 402 | ······<hr> | 402 | ······<hr> |
| 403 | ······<table·class="default"·summary="footer"> | 403 | ······<table·class="default"·summary="footer"> |
| 404 | ·········<tr> | 404 | ·········<tr> |
| 405 | ············<td·align="left"> | 405 | ············<td·align="left"> |
| 406 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 406 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 407 | ············<td·align="right"> | 407 | ············<td·align="right"> |
| 408 | ···············(Last·update: | 408 | ···············(Last·update: |
| 409 | ··············· | 409 | ···············7.1.2024) |
| 410 | ··············· | 410 | ··············· |
| 411 | ············</td> | 411 | ············</td> |
| 412 | ·········</tr> | 412 | ·········</tr> |
| 413 | ······</table> | 413 | ······</table> |
| 414 | ···</body> | 414 | ···</body> |
| 415 | </html> | 415 | </html> |
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| 76 | ··········o·VR0 | 76 | ··········o·VR0 |
| 77 | ················VR0 {Real} | 77 | ················VR0 {Real} |
| 78 | ················Defines·the·VR0·parameter·of·the·Goodwin·potential | 78 | ················Defines·the·VR0·parameter·of·the·Goodwin·potential |
| 79 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 79 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 80 | ················real. | 80 | ················real. |
| 81 | ················Default_unit:[K_e] | 81 | ················Default_unit:[K_e] |
| 82 | =============================================================================== | 82 | =============================================================================== |
| 83 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 83 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 84 | page | 84 | page |
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| 239 | ······<hr> | 239 | ······<hr> |
| 240 | ······<table·class="default"·summary="footer"> | 240 | ······<table·class="default"·summary="footer"> |
| 241 | ·········<tr> | 241 | ·········<tr> |
| 242 | ············<td·align="left"> | 242 | ············<td·align="left"> |
| 243 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 243 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 244 | ············<td·align="right"> | 244 | ············<td·align="right"> |
| 245 | ···············(Last·update: | 245 | ···············(Last·update: |
| 246 | ··············· | 246 | ···············7.1.2024) |
| 247 | ··············· | 247 | ··············· |
| 248 | ············</td> | 248 | ············</td> |
| 249 | ·········</tr> | 249 | ·········</tr> |
| 250 | ······</table> | 250 | ······</table> |
| 251 | ···</body> | 251 | ···</body> |
| 252 | </html> | 252 | </html> |
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| 309 | ······<hr> | 309 | ······<hr> |
| 310 | ······<table·class="default"·summary="footer"> | 310 | ······<table·class="default"·summary="footer"> |
| 311 | ·········<tr> | 311 | ·········<tr> |
| 312 | ············<td·align="left"> | 312 | ············<td·align="left"> |
| 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
| 315 | ···············(Last·update: | 315 | ···············(Last·update: |
| 316 | ··············· | 316 | ···············7.1.2024) |
| 317 | ··············· | 317 | ··············· |
| 318 | ············</td> | 318 | ············</td> |
| 319 | ·········</tr> | 319 | ·········</tr> |
| 320 | ······</table> | 320 | ······</table> |
| 321 | ···</body> | 321 | ···</body> |
| 322 | </html> | 322 | </html> |
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| 56 | ··········o·SIGMA | 56 | ··········o·SIGMA |
| 57 | ··················SIGMA {Real} | 57 | ··················SIGMA {Real} |
| 58 | ··················Defines·the·SIGMA·parameter·of·the·LJ·potential | 58 | ··················Defines·the·SIGMA·parameter·of·the·LJ·potential |
| 59 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 59 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 60 | ··················real. | 60 | ··················real. |
| 61 | ··················Default_unit:[angstrom] | 61 | ··················Default_unit:[angstrom] |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 241 | ······<hr> | 241 | ······<hr> |
| 242 | ······<table·class="default"·summary="footer"> | 242 | ······<table·class="default"·summary="footer"> |
| 243 | ·········<tr> | 243 | ·········<tr> |
| 244 | ············<td·align="left"> | 244 | ············<td·align="left"> |
| 245 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 245 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 246 | ············<td·align="right"> | 246 | ············<td·align="right"> |
| 247 | ···············(Last·update: | 247 | ···············(Last·update: |
| 248 | ··············· | 248 | ···············7.1.2024) |
| 249 | ··············· | 249 | ··············· |
| 250 | ············</td> | 250 | ············</td> |
| 251 | ·········</tr> | 251 | ·········</tr> |
| 252 | ······</table> | 252 | ······</table> |
| 253 | ···</body> | 253 | ···</body> |
| 254 | </html> | 254 | </html> |
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| 503 | ······<hr> | 503 | ······<hr> |
| 504 | ······<table·class="default"·summary="footer"> | 504 | ······<table·class="default"·summary="footer"> |
| 505 | ·········<tr> | 505 | ·········<tr> |
| 506 | ············<td·align="left"> | 506 | ············<td·align="left"> |
| 507 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 507 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 508 | ············<td·align="right"> | 508 | ············<td·align="right"> |
| 509 | ···············(Last·update: | 509 | ···············(Last·update: |
| 510 | ··············· | 510 | ···············7.1.2024) |
| 511 | ··············· | 511 | ··············· |
| 512 | ············</td> | 512 | ············</td> |
| 513 | ·········</tr> | 513 | ·········</tr> |
| 514 | ······</table> | 514 | ······</table> |
| 515 | ···</body> | 515 | ···</body> |
| 516 | </html> | 516 | </html> |
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| 116 | ·················RCUT {Real} | 116 | ·················RCUT {Real} |
| 117 | ·················Defines·the·cutoff·parameter·of·Siepmann·potential | 117 | ·················Defines·the·cutoff·parameter·of·Siepmann·potential |
| 118 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 118 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 119 | ·················real. | 119 | ·················real. |
| 120 | ·················Default·value:·3.20000000E+000 | 120 | ·················Default·value:·3.20000000E+000 |
| 121 | ·················Default_unit:[angstrom] | 121 | ·················Default_unit:[angstrom] |
| 122 | =============================================================================== | 122 | =============================================================================== |
| 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 124 | page | 124 | page |
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| 670 | ······<hr> | 670 | ······<hr> |
| 671 | ······<table·class="default"·summary="footer"> | 671 | ······<table·class="default"·summary="footer"> |
| 672 | ·········<tr> | 672 | ·········<tr> |
| 673 | ············<td·align="left"> | 673 | ············<td·align="left"> |
| 674 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 674 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 675 | ············<td·align="right"> | 675 | ············<td·align="right"> |
| 676 | ···············(Last·update: | 676 | ···············(Last·update: |
| 677 | ··············· | 677 | ···············7.1.2024) |
| 678 | ··············· | 678 | ··············· |
| 679 | ············</td> | 679 | ············</td> |
| 680 | ·········</tr> | 680 | ·········</tr> |
| 681 | ······</table> | 681 | ······</table> |
| 682 | ···</body> | 682 | ···</body> |
| 683 | </html> | 683 | </html> |
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| 344 | ······<hr> | 344 | ······<hr> |
| 345 | ······<table·class="default"·summary="footer"> | 345 | ······<table·class="default"·summary="footer"> |
| 346 | ·········<tr> | 346 | ·········<tr> |
| 347 | ············<td·align="left"> | 347 | ············<td·align="left"> |
| 348 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 348 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 349 | ············<td·align="right"> | 349 | ············<td·align="right"> |
| 350 | ···············(Last·update: | 350 | ···············(Last·update: |
| 351 | ··············· | 351 | ···············7.1.2024) |
| 352 | ··············· | 352 | ··············· |
| 353 | ············</td> | 353 | ············</td> |
| 354 | ·········</tr> | 354 | ·········</tr> |
| 355 | ······</table> | 355 | ······</table> |
| 356 | ···</body> | 356 | ···</body> |
| 357 | </html> | 357 | </html> |
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| 107 | ······<hr> | 107 | ······<hr> |
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| 109 | ·········<tr> | 109 | ·········<tr> |
| 110 | ············<td·align="left"> | 110 | ············<td·align="left"> |
| 111 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 111 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 112 | ············<td·align="right"> | 112 | ············<td·align="right"> |
| 113 | ···············(Last·update: | 113 | ···············(Last·update: |
| 114 | ··············· | 114 | ···············7.1.2024) |
| 115 | ··············· | 115 | ··············· |
| 116 | ············</td> | 116 | ············</td> |
| 117 | ·········</tr> | 117 | ·········</tr> |
| 118 | ······</table> | 118 | ······</table> |
| 119 | ···</body> | 119 | ···</body> |
| 120 | </html> | 120 | </html> |
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| 23 | ··········o·QUIP | 23 | ··········o·QUIP |
| 24 | ··········o·SIEPMANN | 24 | ··········o·SIEPMANN |
| 25 | ··········o·TERSOFF | 25 | ··········o·TERSOFF |
| 26 | ··········o·WILLIAMS | 26 | ··········o·WILLIAMS |
| 27 | ····*·****·Keywords·**** | 27 | ····*·****·Keywords·**** |
| 28 | ··········o·none | 28 | ··········o·none |
| 29 | =============================================================================== | 29 | =============================================================================== |
| 30 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 30 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 31 | page | 31 | page |
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| 394 | ······<hr> | 394 | ······<hr> |
| 395 | ······<table·class="default"·summary="footer"> | 395 | ······<table·class="default"·summary="footer"> |
| 396 | ·········<tr> | 396 | ·········<tr> |
| 397 | ············<td·align="left"> | 397 | ············<td·align="left"> |
| 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 399 | ············<td·align="right"> | 399 | ············<td·align="right"> |
| 400 | ···············(Last·update: | 400 | ···············(Last·update: |
| 401 | ··············· | 401 | ···············7.1.2024) |
| 402 | ··············· | 402 | ··············· |
| 403 | ············</td> | 403 | ············</td> |
| 404 | ·········</tr> | 404 | ·········</tr> |
| 405 | ······</table> | 405 | ······</table> |
| 406 | ···</body> | 406 | ···</body> |
| 407 | </html> | 407 | </html> |
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| 78 | ···················Default_unit:[internal_cp2k] | 78 | ···················Default_unit:[internal_cp2k] |
| 79 | ··········o·VARIABLES | 79 | ··········o·VARIABLES |
| 80 | ······················VARIABLES {Word} ... | 80 | ······················VARIABLES {Word} ... |
| 81 | ······················Defines·the·variable·of·the·functional·form. | 81 | ······················Defines·the·variable·of·the·functional·form. |
| 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 83 | ······················words. | 83 | ······················words. |
| 84 | =============================================================================== | 84 | =============================================================================== |
| 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 86 | page | 86 | page |
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| 402 | ······<hr> | 402 | ······<hr> |
| 403 | ······<table·class="default"·summary="footer"> | 403 | ······<table·class="default"·summary="footer"> |
| 404 | ·········<tr> | 404 | ·········<tr> |
| 405 | ············<td·align="left"> | 405 | ············<td·align="left"> |
| 406 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 406 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 407 | ············<td·align="right"> | 407 | ············<td·align="right"> |
| 408 | ···············(Last·update: | 408 | ···············(Last·update: |
| 409 | ··············· | 409 | ···············7.1.2024) |
| 410 | ··············· | 410 | ··············· |
| 411 | ············</td> | 411 | ············</td> |
| 412 | ·········</tr> | 412 | ·········</tr> |
| 413 | ······</table> | 413 | ······</table> |
| 414 | ···</body> | 414 | ···</body> |
| 415 | </html> | 415 | </html> |
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| 76 | ··········o·VR0 | 76 | ··········o·VR0 |
| 77 | ················VR0 {Real} | 77 | ················VR0 {Real} |
| 78 | ················Defines·the·VR0·parameter·of·the·Goodwin·potential | 78 | ················Defines·the·VR0·parameter·of·the·Goodwin·potential |
| 79 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 79 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 80 | ················real. | 80 | ················real. |
| 81 | ················Default_unit:[K_e] | 81 | ················Default_unit:[K_e] |
| 82 | =============================================================================== | 82 | =============================================================================== |
| 83 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 83 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 84 | page | 84 | page |
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| 309 | ······<hr> | 309 | ······<hr> |
| 310 | ······<table·class="default"·summary="footer"> | 310 | ······<table·class="default"·summary="footer"> |
| 311 | ·········<tr> | 311 | ·········<tr> |
| 312 | ············<td·align="left"> | 312 | ············<td·align="left"> |
| 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
| 315 | ···············(Last·update: | 315 | ···············(Last·update: |
| 316 | ··············· | 316 | ···············7.1.2024) |
| 317 | ··············· | 317 | ··············· |
| 318 | ············</td> | 318 | ············</td> |
| 319 | ·········</tr> | 319 | ·········</tr> |
| 320 | ······</table> | 320 | ······</table> |
| 321 | ···</body> | 321 | ···</body> |
| 322 | </html> | 322 | </html> |
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| 56 | ··········o·SIGMA | 56 | ··········o·SIGMA |
| 57 | ··················SIGMA {Real} | 57 | ··················SIGMA {Real} |
| 58 | ··················Defines·the·SIGMA·parameter·of·the·LJ·potential | 58 | ··················Defines·the·SIGMA·parameter·of·the·LJ·potential |
| 59 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 59 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 60 | ··················real. | 60 | ··················real. |
| 61 | ··················Default_unit:[angstrom] | 61 | ··················Default_unit:[angstrom] |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 344 | ······<hr> | 344 | ······<hr> |
| 345 | ······<table·class="default"·summary="footer"> | 345 | ······<table·class="default"·summary="footer"> |
| 346 | ·········<tr> | 346 | ·········<tr> |
| 347 | ············<td·align="left"> | 347 | ············<td·align="left"> |
| 348 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 348 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 349 | ············<td·align="right"> | 349 | ············<td·align="right"> |
| 350 | ···············(Last·update: | 350 | ···············(Last·update: |
| 351 | ··············· | 351 | ···············7.1.2024) |
| 352 | ··············· | 352 | ··············· |
| 353 | ············</td> | 353 | ············</td> |
| 354 | ·········</tr> | 354 | ·········</tr> |
| 355 | ······</table> | 355 | ······</table> |
| 356 | ···</body> | 356 | ···</body> |
| 357 | </html> | 357 | </html> |
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| 97 | ······<hr> | 97 | ······<hr> |
| 98 | ······<table·class="default"·summary="footer"> | 98 | ······<table·class="default"·summary="footer"> |
| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 14 | ··········o·GENPOT | 14 | ··········o·GENPOT |
| 15 | ··········o·GOODWIN | 15 | ··········o·GOODWIN |
| 16 | ··········o·LENNARD-JONES | 16 | ··········o·LENNARD-JONES |
| 17 | ··········o·WILLIAMS | 17 | ··········o·WILLIAMS |
| 18 | ····*·****·Keywords·**** | 18 | ····*·****·Keywords·**** |
| 19 | ··········o·none | 19 | ··········o·none |
| 20 | =============================================================================== | 20 | =============================================================================== |
| 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 22 | page | 22 | page |
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| 266 | ······<hr> | 266 | ······<hr> |
| 267 | ······<table·class="default"·summary="footer"> | 267 | ······<table·class="default"·summary="footer"> |
| 268 | ·········<tr> | 268 | ·········<tr> |
| 269 | ············<td·align="left"> | 269 | ············<td·align="left"> |
| 270 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 270 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 271 | ············<td·align="right"> | 271 | ············<td·align="right"> |
| 272 | ···············(Last·update: | 272 | ···············(Last·update: |
| 273 | ··············· | 273 | ···············7.1.2024) |
| 274 | ··············· | 274 | ··············· |
| 275 | ············</td> | 275 | ············</td> |
| 276 | ·········</tr> | 276 | ·········</tr> |
| 277 | ······</table> | 277 | ······</table> |
| 278 | ···</body> | 278 | ···</body> |
| 279 | </html> | 279 | </html> |
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| 52 | ··········o·PHI0 | 52 | ··········o·PHI0 |
| 53 | ·················PHI0 {Real} | 53 | ·················PHI0 {Real} |
| 54 | ·················Defines·the·phase·of·the·potential. | 54 | ·················Defines·the·phase·of·the·potential. |
| 55 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 55 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 56 | ·················real. | 56 | ·················real. |
| 57 | ·················Default_unit:[rad] | 57 | ·················Default_unit:[rad] |
| 58 | =============================================================================== | 58 | =============================================================================== |
| 59 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 59 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 60 | page | 60 | page |
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| 163 | ······<hr> | 163 | ······<hr> |
| 164 | ······<table·class="default"·summary="footer"> | 164 | ······<table·class="default"·summary="footer"> |
| 165 | ·········<tr> | 165 | ·········<tr> |
| 166 | ············<td·align="left"> | 166 | ············<td·align="left"> |
| 167 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 167 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 168 | ············<td·align="right"> | 168 | ············<td·align="right"> |
| 169 | ···············(Last·update: | 169 | ···············(Last·update: |
| 170 | ··············· | 170 | ···············7.1.2024) |
| 171 | ··············· | 171 | ··············· |
| 172 | ············</td> | 172 | ············</td> |
| 173 | ·········</tr> | 173 | ·········</tr> |
| 174 | ······</table> | 174 | ······</table> |
| 175 | ···</body> | 175 | ···</body> |
| 176 | </html> | 176 | </html> |
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| 24 | ··········o·CPOL | 24 | ··········o·CPOL |
| 25 | ·················CPOL {Real} | 25 | ·················CPOL {Real} |
| 26 | ·················Defines·the·isotropic·polarizability·of·the·MM·atom. | 26 | ·················Defines·the·isotropic·polarizability·of·the·MM·atom. |
| 27 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 27 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 28 | ·················real. | 28 | ·················real. |
| 29 | ·················Default_unit:[internal_cp2k] | 29 | ·················Default_unit:[internal_cp2k] |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 32 | page | 32 | page |
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| 455 | ······<hr> | 455 | ······<hr> |
| 456 | ······<table·class="default"·summary="footer"> | 456 | ······<table·class="default"·summary="footer"> |
| 457 | ·········<tr> | 457 | ·········<tr> |
| 458 | ············<td·align="left"> | 458 | ············<td·align="left"> |
| 459 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 459 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 460 | ············<td·align="right"> | 460 | ············<td·align="right"> |
| 461 | ···············(Last·update: | 461 | ···············(Last·update: |
| 462 | ··············· | 462 | ···············7.1.2024) |
| 463 | ··············· | 463 | ··············· |
| 464 | ············</td> | 464 | ············</td> |
| 465 | ·········</tr> | 465 | ·········</tr> |
| 466 | ······</table> | 466 | ······</table> |
| 467 | ···</body> | 467 | ···</body> |
| 468 | </html> | 468 | </html> |
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| 383 | ······<hr> | 383 | ······<hr> |
| 384 | ······<table·class="default"·summary="footer"> | 384 | ······<table·class="default"·summary="footer"> |
| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 306 | ······<hr> | 306 | ······<hr> |
| 307 | ······<table·class="default"·summary="footer"> | 307 | ······<table·class="default"·summary="footer"> |
| 308 | ·········<tr> | 308 | ·········<tr> |
| 309 | ············<td·align="left"> | 309 | ············<td·align="left"> |
| 310 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 310 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 311 | ············<td·align="right"> | 311 | ············<td·align="right"> |
| 312 | ···············(Last·update: | 312 | ···············(Last·update: |
| 313 | ··············· | 313 | ···············7.1.2024) |
| 314 | ··············· | 314 | ··············· |
| 315 | ············</td> | 315 | ············</td> |
| 316 | ·········</tr> | 316 | ·········</tr> |
| 317 | ······</table> | 317 | ······</table> |
| 318 | ···</body> | 318 | ···</body> |
| 319 | </html> | 319 | </html> |
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| 60 | ·················PHI0 {Real} | 60 | ·················PHI0 {Real} |
| 61 | ·················Defines·the·phase·of·the·potential. | 61 | ·················Defines·the·phase·of·the·potential. |
| 62 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 62 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 63 | ·················real. | 63 | ·················real. |
| 64 | ·················Default·value:·0.00000000E+000 | 64 | ·················Default·value:·0.00000000E+000 |
| 65 | ·················Default_unit:[rad] | 65 | ·················Default_unit:[rad] |
| 66 | =============================================================================== | 66 | =============================================================================== |
| 67 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 67 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 68 | page | 68 | page |
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| 486 | ············<td·align="left"> | 486 | ············<td·align="left"> |
| 487 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 487 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 488 | ············<td·align="right"> | 488 | ············<td·align="right"> |
| 489 | ···············(Last·update: | 489 | ···············(Last·update: |
| 490 | ··············· | 490 | ···············7.1.2024) |
| 491 | ··············· | 491 | ··············· |
| 492 | ············</td> | 492 | ············</td> |
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| 496 | </html> | 496 | </html> |
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| 225 | ············<td·align="left"> | 225 | ············<td·align="left"> |
| 226 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 226 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 227 | ············<td·align="right"> | 227 | ············<td·align="right"> |
| 228 | ···············(Last·update: | 228 | ···············(Last·update: |
| 229 | ··············· | 229 | ···············7.1.2024) |
| 230 | ··············· | 230 | ··············· |
| 231 | ············</td> | 231 | ············</td> |
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| 235 | </html> | 235 | </html> |
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| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
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| 275 | ···</body> | 275 | ···</body> |
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| 349 | ·········<tr> | 349 | ·········<tr> |
| 350 | ············<td·align="left"> | 350 | ············<td·align="left"> |
| 351 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 351 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 352 | ············<td·align="right"> | 352 | ············<td·align="right"> |
| 353 | ···············(Last·update: | 353 | ···············(Last·update: |
| 354 | ··············· | 354 | ···············7.1.2024) |
| 355 | ··············· | 355 | ··············· |
| 356 | ············</td> | 356 | ············</td> |
| 357 | ·········</tr> | 357 | ·········</tr> |
| 358 | ······</table> | 358 | ······</table> |
| 359 | ···</body> | 359 | ···</body> |
| 360 | </html> | 360 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
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| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 97 | ·········<tr> | 97 | ·········<tr> |
| 98 | ············<td·align="left"> | 98 | ············<td·align="left"> |
| 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
| 106 | ······</table> | 106 | ······</table> |
| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·MM·/·POISSON·/·EWALD·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·MM·/·POISSON·/·EWALD·/·PRINT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROGRAM_RUN_INFO | 13 | ··········o·PROGRAM_RUN_INFO |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 341 | ·········<tr> | 341 | ·········<tr> |
| 342 | ············<td·align="left"> | 342 | ············<td·align="left"> |
| 343 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 343 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 344 | ············<td·align="right"> | 344 | ············<td·align="right"> |
| 345 | ···············(Last·update: | 345 | ···············(Last·update: |
| 346 | ··············· | 346 | ···············7.1.2024) |
| 347 | ··············· | 347 | ··············· |
| 348 | ············</td> | 348 | ············</td> |
| 349 | ·········</tr> | 349 | ·········</tr> |
| 350 | ······</table> | 350 | ······</table> |
| 351 | ···</body> | 351 | ···</body> |
| 352 | </html> | 352 | </html> |
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| 456 | ·········<tr> | 456 | ·········<tr> |
| 457 | ············<td·align="left"> | 457 | ············<td·align="left"> |
| 458 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 458 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 459 | ············<td·align="right"> | 459 | ············<td·align="right"> |
| 460 | ···············(Last·update: | 460 | ···············(Last·update: |
| 461 | ··············· | 461 | ···············7.1.2024) |
| 462 | ··············· | 462 | ··············· |
| 463 | ············</td> | 463 | ············</td> |
| 464 | ·········</tr> | 464 | ·········</tr> |
| 465 | ······</table> | 465 | ······</table> |
| 466 | ···</body> | 466 | ···</body> |
| 467 | </html> | 467 | </html> |
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| 298 | ·········<tr> | 298 | ·········<tr> |
| 299 | ············<td·align="left"> | 299 | ············<td·align="left"> |
| 300 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 300 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 301 | ············<td·align="right"> | 301 | ············<td·align="right"> |
| 302 | ···············(Last·update: | 302 | ···············(Last·update: |
| 303 | ··············· | 303 | ···············7.1.2024) |
| 304 | ··············· | 304 | ··············· |
| 305 | ············</td> | 305 | ············</td> |
| 306 | ·········</tr> | 306 | ·········</tr> |
| 307 | ······</table> | 307 | ······</table> |
| 308 | ···</body> | 308 | ···</body> |
| 309 | </html> | 309 | </html> |
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| 53 | ··········o·Z_XTNT | 53 | ··········o·Z_XTNT |
| 54 | ···················Z_XTNT {Real} {Real} | 54 | ···················Z_XTNT {Real} {Real} |
| 55 | ···················The·Z·extents·of·the·cuboid. | 55 | ···················The·Z·extents·of·the·cuboid. |
| 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ···················2 reals. | 57 | ···················2 reals. |
| 58 | ···················Default_unit:[angstrom] | 58 | ···················Default_unit:[angstrom] |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 296 | ······<hr> | 296 | ······<hr> |
| 297 | ······<table·class="default"·summary="footer"> | 297 | ······<table·class="default"·summary="footer"> |
| 298 | ·········<tr> | 298 | ·········<tr> |
| 299 | ············<td·align="left"> | 299 | ············<td·align="left"> |
| 300 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 300 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 301 | ············<td·align="right"> | 301 | ············<td·align="right"> |
| 302 | ···············(Last·update: | 302 | ···············(Last·update: |
| 303 | ··············· | 303 | ···············7.1.2024) |
| 304 | ··············· | 304 | ··············· |
| 305 | ············</td> | 305 | ············</td> |
| 306 | ·········</tr> | 306 | ·········</tr> |
| 307 | ······</table> | 307 | ······</table> |
| 308 | ···</body> | 308 | ···</body> |
| 309 | </html> | 309 | </html> |
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| 53 | ··········o·X_XTNT | 53 | ··········o·X_XTNT |
| 54 | ···················X_XTNT {Real} {Real} | 54 | ···················X_XTNT {Real} {Real} |
| 55 | ···················The·X·extents·of·the·annulus. | 55 | ···················The·X·extents·of·the·annulus. |
| 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ···················2 reals. | 57 | ···················2 reals. |
| 58 | ···················Default_unit:[angstrom] | 58 | ···················Default_unit:[angstrom] |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 396 | ·········<tr> | 396 | ·········<tr> |
| 397 | ············<td·align="left"> | 397 | ············<td·align="left"> |
| 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 399 | ············<td·align="right"> | 399 | ············<td·align="right"> |
| 400 | ···············(Last·update: | 400 | ···············(Last·update: |
| 401 | ··············· | 401 | ···············7.1.2024) |
| 402 | ··············· | 402 | ··············· |
| 403 | ············</td> | 403 | ············</td> |
| 404 | ·········</tr> | 404 | ·········</tr> |
| 405 | ······</table> | 405 | ······</table> |
| 406 | ···</body> | 406 | ···</body> |
| 407 | </html> | 407 | </html> |
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| 100 | ··········o·RHO_MIN | 100 | ··········o·RHO_MIN |
| 101 | ····················RHO_MIN {Real} | 101 | ····················RHO_MIN {Real} |
| 102 | ····················Lower·density·threshold. | 102 | ····················Lower·density·threshold. |
| 103 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 103 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 104 | ····················one·real. | 104 | ····················one·real. |
| 105 | ····················Default·value:·1.00000000E-004 | 105 | ····················Default·value:·1.00000000E-004 |
| 106 | =============================================================================== | 106 | =============================================================================== |
| 107 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 107 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 108 | page | 108 | page |
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| 478 | ·········<tr> | 478 | ·········<tr> |
| 479 | ············<td·align="left"> | 479 | ············<td·align="left"> |
| 480 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 480 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 481 | ············<td·align="right"> | 481 | ············<td·align="right"> |
| 482 | ···············(Last·update: | 482 | ···············(Last·update: |
| 483 | ··············· | 483 | ···············7.1.2024) |
| 484 | ··············· | 484 | ··············· |
| 485 | ············</td> | 485 | ············</td> |
| 486 | ·········</tr> | 486 | ·········</tr> |
| 487 | ······</table> | 487 | ······</table> |
| 488 | ···</body> | 488 | ···</body> |
| 489 | </html> | 489 | </html> |
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| 93 | ··········o·Z_XTNT | 93 | ··········o·Z_XTNT |
| 94 | ···················Z_XTNT {Real} {Real} | 94 | ···················Z_XTNT {Real} {Real} |
| 95 | ···················The·Z·extents·of·the·cuboid. | 95 | ···················The·Z·extents·of·the·cuboid. |
| 96 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 96 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 97 | ···················2 reals. | 97 | ···················2 reals. |
| 98 | ···················Default_unit:[angstrom] | 98 | ···················Default_unit:[angstrom] |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 683 | ······<hr> | 683 | ······<hr> |
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| 685 | ·········<tr> | 685 | ·········<tr> |
| 686 | ············<td·align="left"> | 686 | ············<td·align="left"> |
| 687 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 687 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 688 | ············<td·align="right"> | 688 | ············<td·align="right"> |
| 689 | ···············(Last·update: | 689 | ···············(Last·update: |
| 690 | ··············· | 690 | ···············7.1.2024) |
| 691 | ··············· | 691 | ··············· |
| 692 | ············</td> | 692 | ············</td> |
| 693 | ·········</tr> | 693 | ·········</tr> |
| 694 | ······</table> | 694 | ······</table> |
| 695 | ···</body> | 695 | ···</body> |
| 696 | </html> | 696 | </html> |
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| 145 | ··········o·XTNT | 145 | ··········o·XTNT |
| 146 | ·················XTNT {Real} {Real} | 146 | ·················XTNT {Real} {Real} |
| 147 | ·················The·extents·of·the·cylinder·along·its·central·axis. | 147 | ·················The·extents·of·the·cylinder·along·its·central·axis. |
| 148 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely | 148 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 149 | ·················2 reals. | 149 | ·················2 reals. |
| 150 | ·················Default_unit:[angstrom] | 150 | ·················Default_unit:[angstrom] |
| 151 | =============================================================================== | 151 | =============================================================================== |
| 152 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 152 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 153 | page | 153 | page |
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| 617 | ·········<tr> | 617 | ·········<tr> |
| 618 | ············<td·align="left"> | 618 | ············<td·align="left"> |
| 619 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 619 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 620 | ············<td·align="right"> | 620 | ············<td·align="right"> |
| 621 | ···············(Last·update: | 621 | ···············(Last·update: |
| 622 | ··············· | 622 | ···············7.1.2024) |
| 623 | ··············· | 623 | ··············· |
| 624 | ············</td> | 624 | ············</td> |
| 625 | ·········</tr> | 625 | ·········</tr> |
| 626 | ······</table> | 626 | ······</table> |
| 627 | ···</body> | 627 | ···</body> |
| 628 | </html> | 628 | </html> |
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| 124 | ··········o·Z_XTNT | 124 | ··········o·Z_XTNT |
| 125 | ···················Z_XTNT {Real} {Real} | 125 | ···················Z_XTNT {Real} {Real} |
| 126 | ···················The·Z·extents·of·the·rectangle. | 126 | ···················The·Z·extents·of·the·rectangle. |
| 127 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 127 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 128 | ···················2 reals. | 128 | ···················2 reals. |
| 129 | ···················Default_unit:[angstrom] | 129 | ···················Default_unit:[angstrom] |
| 130 | =============================================================================== | 130 | =============================================================================== |
| 131 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 131 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 132 | page | 132 | page |
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| 476 | ······<hr> | 476 | ······<hr> |
| 477 | ······<table·class="default"·summary="footer"> | 477 | ······<table·class="default"·summary="footer"> |
| 478 | ·········<tr> | 478 | ·········<tr> |
| 479 | ············<td·align="left"> | 479 | ············<td·align="left"> |
| 480 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 480 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 481 | ············<td·align="right"> | 481 | ············<td·align="right"> |
| 482 | ···············(Last·update: | 482 | ···············(Last·update: |
| 483 | ··············· | 483 | ···············7.1.2024) |
| 484 | ··············· | 484 | ··············· |
| 485 | ············</td> | 485 | ············</td> |
| 486 | ·········</tr> | 486 | ·········</tr> |
| 487 | ······</table> | 487 | ······</table> |
| 488 | ···</body> | 488 | ···</body> |
| 489 | </html> | 489 | </html> |
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| 91 | ················V_D {Real} | 91 | ················V_D {Real} |
| 92 | ················The·value·of·the·fixed·potential·to·be·imposed·at·the·planar | 92 | ················The·value·of·the·fixed·potential·to·be·imposed·at·the·planar |
| 93 | ················Dirichlet·boundary. | 93 | ················Dirichlet·boundary. |
| 94 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 94 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 95 | ················real. | 95 | ················real. |
| 96 | ················Default_unit:[volt] | 96 | ················Default_unit:[volt] |
| 97 | =============================================================================== | 97 | =============================================================================== |
| 98 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 98 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 99 | page | 99 | page |
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| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 430 | ·········<tr> | 430 | ·········<tr> |
| 431 | ············<td·align="left"> | 431 | ············<td·align="left"> |
| 432 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
| 435 | ··············· | 435 | ···············7.1.2024) |
| 436 | ··············· | 436 | ··············· |
| 437 | ············</td> | 437 | ············</td> |
| 438 | ·········</tr> | 438 | ·········</tr> |
| 439 | ······</table> | 439 | ······</table> |
| 440 | ···</body> | 440 | ···</body> |
| 441 | </html> | 441 | </html> |
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| 178 | ······<hr> | 178 | ······<hr> |
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| 180 | ·········<tr> | 180 | ·········<tr> |
| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
| 189 | ······</table> | 189 | ······</table> |
| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 382 | ······<hr> | 382 | ······<hr> |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
| 393 | ······</table> | 393 | ······</table> |
| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
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| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
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| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 395 | ············<td·align="left"> | 395 | ············<td·align="left"> |
| 396 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 396 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 397 | ············<td·align="right"> | 397 | ············<td·align="right"> |
| 398 | ···············(Last·update: | 398 | ···············(Last·update: |
| 399 | ··············· | 399 | ···············7.1.2024) |
| 400 | ··············· | 400 | ··············· |
| 401 | ············</td> | 401 | ············</td> |
| 402 | ·········</tr> | 402 | ·········</tr> |
| 403 | ······</table> | 403 | ······</table> |
| 404 | ···</body> | 404 | ···</body> |
| 405 | </html> | 405 | </html> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 45 | ··········o·RCUT | 45 | ··········o·RCUT |
| 46 | ·················RCUT {Real} | 46 | ·················RCUT {Real} |
| 47 | ·················Real·space·cutoff·for·the·Ewald·sum. | 47 | ·················Real·space·cutoff·for·the·Ewald·sum. |
| 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 49 | ·················real. | 49 | ·················real. |
| 50 | ·················Default_unit:[angstrom] | 50 | ·················Default_unit:[angstrom] |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 21 | ··········o·PROGRAM_RUN_INFO | 21 | ··········o·PROGRAM_RUN_INFO |
| 22 | ··········o·SUBCELL | 22 | ··········o·SUBCELL |
| 23 | ····*·****·Keywords·**** | 23 | ····*·****·Keywords·**** |
| 24 | ··········o·none | 24 | ··········o·none |
| 25 | =============================================================================== | 25 | =============================================================================== |
| 26 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 26 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 100 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
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| 17 | ··········o·PRINT | 17 | ··········o·PRINT |
| 18 | ····*·****·Keywords·**** | 18 | ····*·****·Keywords·**** |
| 19 | ··········o·none | 19 | ··········o·none |
| 20 | =============================================================================== | 20 | =============================================================================== |
| 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
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| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·BIAS_ENERGY | 13 | ··········o·BIAS_ENERGY |
| 14 | ··········o·BIAS_FORCES | 14 | ··········o·BIAS_FORCES |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 213 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 213 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 214 | ············<td·align="right"> | 214 | ············<td·align="right"> |
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| 137 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 20 | =============================================================================== | 20 | =============================================================================== |
| 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 105 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 105 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 106 | ············<td·align="right"> | 106 | ············<td·align="right"> |
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| 19 | ··········o·PROGRAM_RUN_INFO | 19 | ··········o·PROGRAM_RUN_INFO |
| 20 | ··········o·SCINE | 20 | ··········o·SCINE |
| 21 | ··········o·STRESS_TENSOR | 21 | ··········o·STRESS_TENSOR |
| 22 | ··········o·TOTAL_NUMBERS | 22 | ··········o·TOTAL_NUMBERS |
| 23 | ····*·****·Keywords·**** | 23 | ····*·****·Keywords·**** |
| 24 | ··········o·none | 24 | ··········o·none |
| 25 | =============================================================================== | 25 | =============================================================================== |
| 26 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 26 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 27 | page | 27 | page |
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| 192 | ············<td·align="right"> | 192 | ············<td·align="right"> |
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| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 339 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 339 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 340 | ············<td·align="right"> | 340 | ············<td·align="right"> |
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| 63 | ····························List·of·valid·keywords: | 63 | ····························List·of·valid·keywords: |
| 64 | ································o···FULL | 64 | ································o···FULL |
| 65 | ········································Full·density | 65 | ········································Full·density |
| 66 | ································o···SPIN | 66 | ································o···SPIN |
| 67 | ········································Spin·density | 67 | ········································Spin·density |
| 68 | =============================================================================== | 68 | =============================================================================== |
| 69 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 69 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 70 | page | 70 | page |
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| 395 | </html> | 395 | </html> |
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| 337 | ·········<tr> | 337 | ·········<tr> |
| 338 | ············<td·align="left"> | 338 | ············<td·align="left"> |
| 339 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 339 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 340 | ············<td·align="right"> | 340 | ············<td·align="right"> |
| 341 | ···············(Last·update: | 341 | ···············(Last·update: |
| 342 | ··············· | 342 | ···············7.1.2024) |
| 343 | ··············· | 343 | ··············· |
| 344 | ············</td> | 344 | ············</td> |
| 345 | ·········</tr> | 345 | ·········</tr> |
| 346 | ······</table> | 346 | ······</table> |
| 347 | ···</body> | 347 | ···</body> |
| 348 | </html> | 348 | </html> |
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| 62 | ····························Default·value:·FULL | 62 | ····························Default·value:·FULL |
| 63 | ····························List·of·valid·keywords: | 63 | ····························List·of·valid·keywords: |
| 64 | ································o···FULL | 64 | ································o···FULL |
| 65 | ········································Full·density | 65 | ········································Full·density |
| 66 | ································o···SPIN | 66 | ································o···SPIN |
| 67 | ········································Spin·density | 67 | ········································Spin·density |
| 68 | =============================================================================== | 68 | =============================================================================== |
| 69 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 69 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 70 | page | 70 | page |
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| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
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| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 738 | ·········<tr> | 738 | ·········<tr> |
| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
| 746 | ·········</tr> | 746 | ·········</tr> |
| 747 | ······</table> | 747 | ······</table> |
| 748 | ···</body> | 748 | ···</body> |
| 749 | </html> | 749 | </html> |
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| 512 | ······<hr> | 512 | ······<hr> |
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| 514 | ·········<tr> | 514 | ·········<tr> |
| 515 | ············<td·align="left"> | 515 | ············<td·align="left"> |
| 516 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 516 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 517 | ············<td·align="right"> | 517 | ············<td·align="right"> |
| 518 | ···············(Last·update: | 518 | ···············(Last·update: |
| 519 | ··············· | 519 | ···············7.1.2024) |
| 520 | ··············· | 520 | ··············· |
| 521 | ············</td> | 521 | ············</td> |
| 522 | ·········</tr> | 522 | ·········</tr> |
| 523 | ······</table> | 523 | ······</table> |
| 524 | ···</body> | 524 | ···</body> |
| 525 | </html> | 525 | </html> |
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| 112 | ··········o·STRIDE | 112 | ··········o·STRIDE |
| 113 | ···················STRIDE {Integer} ... | 113 | ···················STRIDE {Integer} ... |
| 114 | ···················The·stride·(X,Y,Z)·used·to·write·the·cube·file | 114 | ···················The·stride·(X,Y,Z)·used·to·write·the·cube·file |
| 115 | ···················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 115 | ···················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 116 | ···················integers. | 116 | ···················integers. |
| 117 | ···················Default·value:·2·2·2 | 117 | ···················Default·value:·2·2·2 |
| 118 | =============================================================================== | 118 | =============================================================================== |
| 119 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 119 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 120 | page | 120 | page |
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| 155 | ······<hr> | 155 | ······<hr> |
| 156 | ······<table·class="default"·summary="footer"> | 156 | ······<table·class="default"·summary="footer"> |
| 157 | ·········<tr> | 157 | ·········<tr> |
| 158 | ············<td·align="left"> | 158 | ············<td·align="left"> |
| 159 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 159 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 160 | ············<td·align="right"> | 160 | ············<td·align="right"> |
| 161 | ···············(Last·update: | 161 | ···············(Last·update: |
| 162 | ··············· | 162 | ···············7.1.2024) |
| 163 | ··············· | 163 | ··············· |
| 164 | ············</td> | 164 | ············</td> |
| 165 | ·········</tr> | 165 | ·········</tr> |
| 166 | ······</table> | 166 | ······</table> |
| 167 | ···</body> | 167 | ···</body> |
| 168 | </html> | 168 | </html> |
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| 160 | ······<hr> | 160 | ······<hr> |
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| 162 | ·········<tr> | 162 | ·········<tr> |
| 163 | ············<td·align="left"> | 163 | ············<td·align="left"> |
| 164 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 164 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 165 | ············<td·align="right"> | 165 | ············<td·align="right"> |
| 166 | ···············(Last·update: | 166 | ···············(Last·update: |
| 167 | ··············· | 167 | ···············7.1.2024) |
| 168 | ··············· | 168 | ··············· |
| 169 | ············</td> | 169 | ············</td> |
| 170 | ·········</tr> | 170 | ·········</tr> |
| 171 | ······</table> | 171 | ······</table> |
| 172 | ···</body> | 172 | ···</body> |
| 173 | </html> | 173 | </html> |
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| 24 | ··········o·NELECTRON | 24 | ··········o·NELECTRON |
| 25 | ······················NELECTRON {Integer} | 25 | ······················NELECTRON {Integer} |
| 26 | ······················Number·of·electrons·expected·in·the·system·part | 26 | ······················Number·of·electrons·expected·in·the·system·part |
| 27 | ······················This·keyword·cannot·be·repeated·and·it·expects·precisely | 27 | ······················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 28 | ······················one·integer. | 28 | ······················one·integer. |
| 29 | ······················Default·value:·0 | 29 | ······················Default·value:·0 |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 32 | page | 32 | page |
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| 735 | ······<hr> | 735 | ······<hr> |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 420 | ·········<tr> | 420 | ·········<tr> |
| 421 | ············<td·align="left"> | 421 | ············<td·align="left"> |
| 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
| 425 | ··············· | 425 | ···············7.1.2024) |
| 426 | ··············· | 426 | ··············· |
| 427 | ············</td> | 427 | ············</td> |
| 428 | ·········</tr> | 428 | ·········</tr> |
| 429 | ······</table> | 429 | ······</table> |
| 430 | ···</body> | 430 | ···</body> |
| 431 | </html> | 431 | </html> |
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| 95 | ······<hr> | 95 | ······<hr> |
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| 97 | ·········<tr> | 97 | ·········<tr> |
| 98 | ············<td·align="left"> | 98 | ············<td·align="left"> |
| 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
| 106 | ······</table> | 106 | ······</table> |
| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 11 | ······PROJECTION·/·PRINT | 11 | ······PROJECTION·/·PRINT |
| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·COUPLINGS | 14 | ··········o·COUPLINGS |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 382 | ······<hr> | 382 | ······<hr> |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
| 393 | ······</table> | 393 | ······</table> |
| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
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| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·BLOCK | 14 | ··········o·BLOCK |
| 15 | ··········o·PRINT | 15 | ··········o·PRINT |
| 16 | ··········o·PROGRAM_RUN_INFO | 16 | ··········o·PROGRAM_RUN_INFO |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 167 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 167 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 168 | ············<td·align="right"> | 168 | ············<td·align="right"> |
| 169 | ···············(Last·update: | 169 | ···············(Last·update: |
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| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 441 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 441 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 442 | ············<td·align="right"> | 442 | ············<td·align="right"> |
| 443 | ···············(Last·update: | 443 | ···············(Last·update: |
| 444 | ··············· | 444 | ···············7.1.2024) |
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| 446 | ············</td> | 446 | ············</td> |
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| 450 | </html> | 450 | </html> |
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| 100 | ····························List·of·valid·keywords: | 100 | ····························List·of·valid·keywords: |
| 101 | ································o···FULL | 101 | ································o···FULL |
| 102 | ········································Full·density | 102 | ········································Full·density |
| 103 | ································o···SPIN | 103 | ································o···SPIN |
| 104 | ········································Spin·density | 104 | ········································Spin·density |
| 105 | =============================================================================== | 105 | =============================================================================== |
| 106 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 106 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 107 | page | 107 | page |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
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| 505 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 505 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 506 | ············<td·align="right"> | 506 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 457 | ············<td·align="left"> | 457 | ············<td·align="left"> |
| 458 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 458 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 459 | ············<td·align="right"> | 459 | ············<td·align="right"> |
| 460 | ···············(Last·update: | 460 | ···············(Last·update: |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 529 | ············<td·align="left"> | 529 | ············<td·align="left"> |
| 530 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 530 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 531 | ············<td·align="right"> | 531 | ············<td·align="right"> |
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| 100 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
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| 109 | </html> | 109 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·CURRENT_CUBES | 14 | ··········o·CURRENT_CUBES |
| 15 | ··········o·RESPONSE_FUNCTION_CUBES | 15 | ··········o·RESPONSE_FUNCTION_CUBES |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 635 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 635 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 636 | ············<td·align="right"> | 636 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
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| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
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| 504 | ············<td·align="left"> | 504 | ············<td·align="left"> |
| 505 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 505 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 506 | ············<td·align="right"> | 506 | ············<td·align="right"> |
| 507 | ···············(Last·update: | 507 | ···············(Last·update: |
| 508 | ··············· | 508 | ···············7.1.2024) |
| 509 | ··············· | 509 | ··············· |
| 510 | ············</td> | 510 | ············</td> |
| 511 | ·········</tr> | 511 | ·········</tr> |
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| 514 | </html> | 514 | </html> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 275 | ············<td·align="left"> | 275 | ············<td·align="left"> |
| 276 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 276 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 277 | ············<td·align="right"> | 277 | ············<td·align="right"> |
| 278 | ···············(Last·update: | 278 | ···············(Last·update: |
| 279 | ··············· | 279 | ···············7.1.2024) |
| 280 | ··············· | 280 | ··············· |
| 281 | ············</td> | 281 | ············</td> |
| 282 | ·········</tr> | 282 | ·········</tr> |
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| 284 | ···</body> | 284 | ···</body> |
| 285 | </html> | 285 | </html> |
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| 48 | ··········o·OMEGA | 48 | ··········o·OMEGA |
| 49 | ··················OMEGA {Real} | 49 | ··················OMEGA {Real} |
| 50 | ··················Long-range·parameter | 50 | ··················Long-range·parameter |
| 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 52 | ··················real. | 52 | ··················real. |
| 53 | ··················Default·value:·2.00000000E-001 | 53 | ··················Default·value:·2.00000000E-001 |
| 54 | =============================================================================== | 54 | =============================================================================== |
| 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 56 | page | 56 | page |
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| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
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| 750 | ···</body> | 750 | ···</body> |
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| 388 | ·········<tr> | 388 | ·········<tr> |
| 389 | ············<td·align="left"> | 389 | ············<td·align="left"> |
| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 391 | ············<td·align="right"> | 391 | ············<td·align="right"> |
| 392 | ···············(Last·update: | 392 | ···············(Last·update: |
| 393 | ··············· | 393 | ···············7.1.2024) |
| 394 | ··············· | 394 | ··············· |
| 395 | ············</td> | 395 | ············</td> |
| 396 | ·········</tr> | 396 | ·········</tr> |
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| 398 | ···</body> | 398 | ···</body> |
| 399 | </html> | 399 | </html> |
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| 423 | ·········<tr> | 423 | ·········<tr> |
| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
| 429 | ··············· | 429 | ··············· |
| 430 | ············</td> | 430 | ············</td> |
| 431 | ·········</tr> | 431 | ·········</tr> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
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| 748 | ············</td> | 748 | ············</td> |
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| 751 | ···</body> | 751 | ···</body> |
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| 430 | ·········<tr> | 430 | ·········<tr> |
| 431 | ············<td·align="left"> | 431 | ············<td·align="left"> |
| 432 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
| 435 | ··············· | 435 | ···············7.1.2024) |
| 436 | ··············· | 436 | ··············· |
| 437 | ············</td> | 437 | ············</td> |
| 438 | ·········</tr> | 438 | ·········</tr> |
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| 440 | ···</body> | 440 | ···</body> |
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| 215 | ······<hr> | 215 | ······<hr> |
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| 217 | ·········<tr> | 217 | ·········<tr> |
| 218 | ············<td·align="left"> | 218 | ············<td·align="left"> |
| 219 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 219 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 220 | ············<td·align="right"> | 220 | ············<td·align="right"> |
| 221 | ···············(Last·update: | 221 | ···············(Last·update: |
| 222 | ··············· | 222 | ···············7.1.2024) |
| 223 | ··············· | 223 | ··············· |
| 224 | ············</td> | 224 | ············</td> |
| 225 | ·········</tr> | 225 | ·········</tr> |
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| 227 | ···</body> | 227 | ···</body> |
| 228 | </html> | 228 | </html> |
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| 298 | ······<hr> | 298 | ······<hr> |
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| 301 | ············<td·align="left"> | 301 | ············<td·align="left"> |
| 302 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 302 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 303 | ············<td·align="right"> | 303 | ············<td·align="right"> |
| 304 | ···············(Last·update: | 304 | ···············(Last·update: |
| 305 | ··············· | 305 | ···············7.1.2024) |
| 306 | ··············· | 306 | ··············· |
| 307 | ············</td> | 307 | ············</td> |
| 308 | ·········</tr> | 308 | ·········</tr> |
| 309 | ······</table> | 309 | ······</table> |
| 310 | ···</body> | 310 | ···</body> |
| 311 | </html> | 311 | </html> |
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| 149 | ······<hr> | 149 | ······<hr> |
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| 151 | ·········<tr> | 151 | ·········<tr> |
| 152 | ············<td·align="left"> | 152 | ············<td·align="left"> |
| 153 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 153 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 154 | ············<td·align="right"> | 154 | ············<td·align="right"> |
| 155 | ···············(Last·update: | 155 | ···············(Last·update: |
| 156 | ··············· | 156 | ···············7.1.2024) |
| 157 | ··············· | 157 | ··············· |
| 158 | ············</td> | 158 | ············</td> |
| 159 | ·········</tr> | 159 | ·········</tr> |
| 160 | ······</table> | 160 | ······</table> |
| 161 | ···</body> | 161 | ···</body> |
| 162 | </html> | 162 | </html> |
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| 744 | ············<td·align="left"> | 744 | ············<td·align="left"> |
| 745 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 745 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 746 | ············<td·align="right"> | 746 | ············<td·align="right"> |
| 747 | ···············(Last·update: | 747 | ···············(Last·update: |
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| 750 | ············</td> | 750 | ············</td> |
| 751 | ·········</tr> | 751 | ·········</tr> |
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| 753 | ···</body> | 753 | ···</body> |
| 754 | </html> | 754 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 383 | ······<hr> | 383 | ······<hr> |
| 384 | ······<table·class="default"·summary="footer"> | 384 | ······<table·class="default"·summary="footer"> |
| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 743 | ······<hr> | 743 | ······<hr> |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
| 753 | ·········</tr> | 753 | ·········</tr> |
| 754 | ······</table> | 754 | ······</table> |
| 755 | ···</body> | 755 | ···</body> |
| 756 | </html> | 756 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 555 | ······<hr> | 555 | ······<hr> |
| 556 | ······<table·class="default"·summary="footer"> | 556 | ······<table·class="default"·summary="footer"> |
| 557 | ·········<tr> | 557 | ·········<tr> |
| 558 | ············<td·align="left"> | 558 | ············<td·align="left"> |
| 559 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 559 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 560 | ············<td·align="right"> | 560 | ············<td·align="right"> |
| 561 | ···············(Last·update: | 561 | ···············(Last·update: |
| 562 | ··············· | 562 | ···············7.1.2024) |
| 563 | ··············· | 563 | ··············· |
| 564 | ············</td> | 564 | ············</td> |
| 565 | ·········</tr> | 565 | ·········</tr> |
| 566 | ······</table> | 566 | ······</table> |
| 567 | ···</body> | 567 | ···</body> |
| 568 | </html> | 568 | </html> |
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| 743 | ······<hr> | 743 | ······<hr> |
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| 745 | ·········<tr> | 745 | ·········<tr> |
| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
| 753 | ·········</tr> | 753 | ·········</tr> |
| 754 | ······</table> | 754 | ······</table> |
| 755 | ···</body> | 755 | ···</body> |
| 756 | </html> | 756 | </html> |
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| 424 | ······<hr> | 424 | ······<hr> |
| 425 | ······<table·class="default"·summary="footer"> | 425 | ······<table·class="default"·summary="footer"> |
| 426 | ·········<tr> | 426 | ·········<tr> |
| 427 | ············<td·align="left"> | 427 | ············<td·align="left"> |
| 428 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 428 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 429 | ············<td·align="right"> | 429 | ············<td·align="right"> |
| 430 | ···············(Last·update: | 430 | ···············(Last·update: |
| 431 | ··············· | 431 | ···············7.1.2024) |
| 432 | ··············· | 432 | ··············· |
| 433 | ············</td> | 433 | ············</td> |
| 434 | ·········</tr> | 434 | ·········</tr> |
| 435 | ······</table> | 435 | ······</table> |
| 436 | ···</body> | 436 | ···</body> |
| 437 | </html> | 437 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 744 | ······<hr> | 744 | ······<hr> |
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| 746 | ·········<tr> | 746 | ·········<tr> |
| 747 | ············<td·align="left"> | 747 | ············<td·align="left"> |
| 748 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 748 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 749 | ············<td·align="right"> | 749 | ············<td·align="right"> |
| 750 | ···············(Last·update: | 750 | ···············(Last·update: |
| 751 | ··············· | 751 | ···············7.1.2024) |
| 752 | ··············· | 752 | ··············· |
| 753 | ············</td> | 753 | ············</td> |
| 754 | ·········</tr> | 754 | ·········</tr> |
| 755 | ······</table> | 755 | ······</table> |
| 756 | ···</body> | 756 | ···</body> |
| 757 | </html> | 757 | </html> |
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| 422 | ······<hr> | 422 | ······<hr> |
| 423 | ······<table·class="default"·summary="footer"> | 423 | ······<table·class="default"·summary="footer"> |
| 424 | ·········<tr> | 424 | ·········<tr> |
| 425 | ············<td·align="left"> | 425 | ············<td·align="left"> |
| 426 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 426 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 427 | ············<td·align="right"> | 427 | ············<td·align="right"> |
| 428 | ···············(Last·update: | 428 | ···············(Last·update: |
| 429 | ··············· | 429 | ···············7.1.2024) |
| 430 | ··············· | 430 | ··············· |
| 431 | ············</td> | 431 | ············</td> |
| 432 | ·········</tr> | 432 | ·········</tr> |
| 433 | ······</table> | 433 | ······</table> |
| 434 | ···</body> | 434 | ···</body> |
| 435 | </html> | 435 | </html> |
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| 751 | ······<hr> | 751 | ······<hr> |
| 752 | ······<table·class="default"·summary="footer"> | 752 | ······<table·class="default"·summary="footer"> |
| 753 | ·········<tr> | 753 | ·········<tr> |
| 754 | ············<td·align="left"> | 754 | ············<td·align="left"> |
| 755 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 755 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 756 | ············<td·align="right"> | 756 | ············<td·align="right"> |
| 757 | ···············(Last·update: | 757 | ···············(Last·update: |
| 758 | ··············· | 758 | ···············7.1.2024) |
| 759 | ··············· | 759 | ··············· |
| 760 | ············</td> | 760 | ············</td> |
| 761 | ·········</tr> | 761 | ·········</tr> |
| 762 | ······</table> | 762 | ······</table> |
| 763 | ···</body> | 763 | ···</body> |
| 764 | </html> | 764 | </html> |
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| 154 | ··········o·__ROOT__ | 154 | ··········o·__ROOT__ |
| 155 | ·····················__ROOT__ {Integer} | 155 | ·····················__ROOT__ {Integer} |
| 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 158 | ·····················one·integer. | 158 | ·····················one·integer. |
| 159 | ·····················Default·value:·1 | 159 | ·····················Default·value:·1 |
| 160 | =============================================================================== | 160 | =============================================================================== |
| 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 162 | page | 162 | page |
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| 464 | ······<hr> | 464 | ······<hr> |
| 465 | ······<table·class="default"·summary="footer"> | 465 | ······<table·class="default"·summary="footer"> |
| 466 | ·········<tr> | 466 | ·········<tr> |
| 467 | ············<td·align="left"> | 467 | ············<td·align="left"> |
| 468 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 468 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 469 | ············<td·align="right"> | 469 | ············<td·align="right"> |
| 470 | ···············(Last·update: | 470 | ···············(Last·update: |
| 471 | ··············· | 471 | ···············7.1.2024) |
| 472 | ··············· | 472 | ··············· |
| 473 | ············</td> | 473 | ············</td> |
| 474 | ·········</tr> | 474 | ·········</tr> |
| 475 | ······</table> | 475 | ······</table> |
| 476 | ···</body> | 476 | ···</body> |
| 477 | </html> | 477 | </html> |
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| 743 | ······<hr> | 743 | ······<hr> |
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| 745 | ·········<tr> | 745 | ·········<tr> |
| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
| 753 | ·········</tr> | 753 | ·········</tr> |
| 754 | ······</table> | 754 | ······</table> |
| 755 | ···</body> | 755 | ···</body> |
| 756 | </html> | 756 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 389 | ······<hr> | 389 | ······<hr> |
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| 391 | ·········<tr> | 391 | ·········<tr> |
| 392 | ············<td·align="left"> | 392 | ············<td·align="left"> |
| 393 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 393 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 394 | ············<td·align="right"> | 394 | ············<td·align="right"> |
| 395 | ···············(Last·update: | 395 | ···············(Last·update: |
| 396 | ··············· | 396 | ···············7.1.2024) |
| 397 | ··············· | 397 | ··············· |
| 398 | ············</td> | 398 | ············</td> |
| 399 | ·········</tr> | 399 | ·········</tr> |
| 400 | ······</table> | 400 | ······</table> |
| 401 | ···</body> | 401 | ···</body> |
| 402 | </html> | 402 | </html> |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
| 753 | ·········</tr> | 753 | ·········</tr> |
| 754 | ······</table> | 754 | ······</table> |
| 755 | ···</body> | 755 | ···</body> |
| 756 | </html> | 756 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 557 | ·········<tr> | 557 | ·········<tr> |
| 558 | ············<td·align="left"> | 558 | ············<td·align="left"> |
| 559 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 559 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 560 | ············<td·align="right"> | 560 | ············<td·align="right"> |
| 561 | ···············(Last·update: | 561 | ···············(Last·update: |
| 562 | ··············· | 562 | ···············7.1.2024) |
| 563 | ··············· | 563 | ··············· |
| 564 | ············</td> | 564 | ············</td> |
| 565 | ·········</tr> | 565 | ·········</tr> |
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| 567 | ···</body> | 567 | ···</body> |
| 568 | </html> | 568 | </html> |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
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| 680 | ·········<tr> | 680 | ·········<tr> |
| 681 | ············<td·align="left"> | 681 | ············<td·align="left"> |
| 682 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 682 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 683 | ············<td·align="right"> | 683 | ············<td·align="right"> |
| 684 | ···············(Last·update: | 684 | ···············(Last·update: |
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| 690 | ···</body> | 690 | ···</body> |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
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| 754 | ······</table> | 754 | ······</table> |
| 755 | ···</body> | 755 | ···</body> |
| 756 | </html> | 756 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 532 | ······<hr> | 532 | ······<hr> |
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| 534 | ·········<tr> | 534 | ·········<tr> |
| 535 | ············<td·align="left"> | 535 | ············<td·align="left"> |
| 536 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 536 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 537 | ············<td·align="right"> | 537 | ············<td·align="right"> |
| 538 | ···············(Last·update: | 538 | ···············(Last·update: |
| 539 | ··············· | 539 | ···············7.1.2024) |
| 540 | ··············· | 540 | ··············· |
| 541 | ············</td> | 541 | ············</td> |
| 542 | ·········</tr> | 542 | ·········</tr> |
| 543 | ······</table> | 543 | ······</table> |
| 544 | ···</body> | 544 | ···</body> |
| 545 | </html> | 545 | </html> |
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| 743 | ······<hr> | 743 | ······<hr> |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
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| 755 | ···</body> | 755 | ···</body> |
| 756 | </html> | 756 | </html> |
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| 383 | ······<hr> | 383 | ······<hr> |
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| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
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| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 747 | ············<td·align="left"> | 747 | ············<td·align="left"> |
| 748 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 748 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 749 | ············<td·align="right"> | 749 | ············<td·align="right"> |
| 750 | ···············(Last·update: | 750 | ···············(Last·update: |
| 751 | ··············· | 751 | ···············7.1.2024) |
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| 753 | ············</td> | 753 | ············</td> |
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| 755 | ······</table> | 755 | ······</table> |
| 756 | ···</body> | 756 | ···</body> |
| 757 | </html> | 757 | </html> |
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| 154 | ··········o·__ROOT__ | 154 | ··········o·__ROOT__ |
| 155 | ·····················__ROOT__ {Integer} | 155 | ·····················__ROOT__ {Integer} |
| 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 158 | ·····················one·integer. | 158 | ·····················one·integer. |
| 159 | ·····················Default·value:·1 | 159 | ·····················Default·value:·1 |
| 160 | =============================================================================== | 160 | =============================================================================== |
| 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 162 | page | 162 | page |
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| 424 | ·········<tr> | 424 | ·········<tr> |
| 425 | ············<td·align="left"> | 425 | ············<td·align="left"> |
| 426 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 426 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 427 | ············<td·align="right"> | 427 | ············<td·align="right"> |
| 428 | ···············(Last·update: | 428 | ···············(Last·update: |
| 429 | ··············· | 429 | ···············7.1.2024) |
| 430 | ··············· | 430 | ··············· |
| 431 | ············</td> | 431 | ············</td> |
| 432 | ·········</tr> | 432 | ·········</tr> |
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| 435 | </html> | 435 | </html> |
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| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
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| 459 | ············<td·align="left"> | 459 | ············<td·align="left"> |
| 460 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 460 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 461 | ············<td·align="right"> | 461 | ············<td·align="right"> |
| 462 | ···············(Last·update: | 462 | ···············(Last·update: |
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| 113 | ············<td·align="left"> | 113 | ············<td·align="left"> |
| 114 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 114 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 115 | ············<td·align="right"> | 115 | ············<td·align="right"> |
| 116 | ···············(Last·update: | 116 | ···············(Last·update: |
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| 120 | ·········</tr> | 120 | ·········</tr> |
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| 123 | </html> | 123 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1003 | ·········<tr> | 1003 | ·········<tr> |
| 1004 | ············<td·align="left"> | 1004 | ············<td·align="left"> |
| 1005 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1005 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1006 | ············<td·align="right"> | 1006 | ············<td·align="right"> |
| 1007 | ···············(Last·update: | 1007 | ···············(Last·update: |
| 1008 | ··············· | 1008 | ···············7.1.2024) |
| 1009 | ··············· | 1009 | ··············· |
| 1010 | ············</td> | 1010 | ············</td> |
| 1011 | ·········</tr> | 1011 | ·········</tr> |
| 1012 | ······</table> | 1012 | ······</table> |
| 1013 | ···</body> | 1013 | ···</body> |
| 1014 | </html> | 1014 | </html> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
| 749 | ·········</tr> | 749 | ·········</tr> |
| 750 | ······</table> | 750 | ······</table> |
| 751 | ···</body> | 751 | ···</body> |
| 752 | </html> | 752 | </html> |
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| 390 | ············<td·align="left"> | 390 | ············<td·align="left"> |
| 391 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 391 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 392 | ············<td·align="right"> | 392 | ············<td·align="right"> |
| 393 | ···············(Last·update: | 393 | ···············(Last·update: |
| 394 | ··············· | 394 | ···············7.1.2024) |
| 395 | ··············· | 395 | ··············· |
| 396 | ············</td> | 396 | ············</td> |
| 397 | ·········</tr> | 397 | ·········</tr> |
| 398 | ······</table> | 398 | ······</table> |
| 399 | ···</body> | 399 | ···</body> |
| 400 | </html> | 400 | </html> |
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| 923 | ······<hr> | 923 | ······<hr> |
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| 925 | ·········<tr> | 925 | ·········<tr> |
| 926 | ············<td·align="left"> | 926 | ············<td·align="left"> |
| 927 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 927 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 928 | ············<td·align="right"> | 928 | ············<td·align="right"> |
| 929 | ···············(Last·update: | 929 | ···············(Last·update: |
| 930 | ··············· | 930 | ···············7.1.2024) |
| 931 | ··············· | 931 | ··············· |
| 932 | ············</td> | 932 | ············</td> |
| 933 | ·········</tr> | 933 | ·········</tr> |
| 934 | ······</table> | 934 | ······</table> |
| 935 | ···</body> | 935 | ···</body> |
| 936 | </html> | 936 | </html> |
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| 291 | ······<hr> | 291 | ······<hr> |
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| 293 | ·········<tr> | 293 | ·········<tr> |
| 294 | ············<td·align="left"> | 294 | ············<td·align="left"> |
| 295 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 295 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 296 | ············<td·align="right"> | 296 | ············<td·align="right"> |
| 297 | ···············(Last·update: | 297 | ···············(Last·update: |
| 298 | ··············· | 298 | ···············7.1.2024) |
| 299 | ··············· | 299 | ··············· |
| 300 | ············</td> | 300 | ············</td> |
| 301 | ·········</tr> | 301 | ·········</tr> |
| 302 | ······</table> | 302 | ······</table> |
| 303 | ···</body> | 303 | ···</body> |
| 304 | </html> | 304 | </html> |
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| 264 | ······<hr> | 264 | ······<hr> |
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| 266 | ·········<tr> | 266 | ·········<tr> |
| 267 | ············<td·align="left"> | 267 | ············<td·align="left"> |
| 268 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 268 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 269 | ············<td·align="right"> | 269 | ············<td·align="right"> |
| 270 | ···············(Last·update: | 270 | ···············(Last·update: |
| 271 | ··············· | 271 | ···············7.1.2024) |
| 272 | ··············· | 272 | ··············· |
| 273 | ············</td> | 273 | ············</td> |
| 274 | ·········</tr> | 274 | ·········</tr> |
| 275 | ······</table> | 275 | ······</table> |
| 276 | ···</body> | 276 | ···</body> |
| 277 | </html> | 277 | </html> |
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| 363 | ······<hr> | 363 | ······<hr> |
| 364 | ······<table·class="default"·summary="footer"> | 364 | ······<table·class="default"·summary="footer"> |
| 365 | ·········<tr> | 365 | ·········<tr> |
| 366 | ············<td·align="left"> | 366 | ············<td·align="left"> |
| 367 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 367 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 368 | ············<td·align="right"> | 368 | ············<td·align="right"> |
| 369 | ···············(Last·update: | 369 | ···············(Last·update: |
| 370 | ··············· | 370 | ···············7.1.2024) |
| 371 | ··············· | 371 | ··············· |
| 372 | ············</td> | 372 | ············</td> |
| 373 | ·········</tr> | 373 | ·········</tr> |
| 374 | ······</table> | 374 | ······</table> |
| 375 | ···</body> | 375 | ···</body> |
| 376 | </html> | 376 | </html> |
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| 741 | ······<hr> | 741 | ······<hr> |
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| 743 | ·········<tr> | 743 | ·········<tr> |
| 744 | ············<td·align="left"> | 744 | ············<td·align="left"> |
| 745 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 745 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 746 | ············<td·align="right"> | 746 | ············<td·align="right"> |
| 747 | ···············(Last·update: | 747 | ···············(Last·update: |
| 748 | ··············· | 748 | ···············7.1.2024) |
| 749 | ··············· | 749 | ··············· |
| 750 | ············</td> | 750 | ············</td> |
| 751 | ·········</tr> | 751 | ·········</tr> |
| 752 | ······</table> | 752 | ······</table> |
| 753 | ···</body> | 753 | ···</body> |
| 754 | </html> | 754 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 381 | ······<hr> | 381 | ······<hr> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 920 | ······<hr> | 920 | ······<hr> |
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| 922 | ·········<tr> | 922 | ·········<tr> |
| 923 | ············<td·align="left"> | 923 | ············<td·align="left"> |
| 924 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 924 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 925 | ············<td·align="right"> | 925 | ············<td·align="right"> |
| 926 | ···············(Last·update: | 926 | ···············(Last·update: |
| 927 | ··············· | 927 | ···············7.1.2024) |
| 928 | ··············· | 928 | ··············· |
| 929 | ············</td> | 929 | ············</td> |
| 930 | ·········</tr> | 930 | ·········</tr> |
| 931 | ······</table> | 931 | ······</table> |
| 932 | ···</body> | 932 | ···</body> |
| 933 | </html> | 933 | </html> |
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| 180 | ······<hr> | 180 | ······<hr> |
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| 182 | ·········<tr> | 182 | ·········<tr> |
| 183 | ············<td·align="left"> | 183 | ············<td·align="left"> |
| 184 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 184 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 185 | ············<td·align="right"> | 185 | ············<td·align="right"> |
| 186 | ···············(Last·update: | 186 | ···············(Last·update: |
| 187 | ··············· | 187 | ···············7.1.2024) |
| 188 | ··············· | 188 | ··············· |
| 189 | ············</td> | 189 | ············</td> |
| 190 | ·········</tr> | 190 | ·········</tr> |
| 191 | ······</table> | 191 | ······</table> |
| 192 | ···</body> | 192 | ···</body> |
| 193 | </html> | 193 | </html> |
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| 246 | ······<hr> | 246 | ······<hr> |
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| 248 | ·········<tr> | 248 | ·········<tr> |
| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
| 254 | ··············· | 254 | ··············· |
| 255 | ············</td> | 255 | ············</td> |
| 256 | ·········</tr> | 256 | ·········</tr> |
| 257 | ······</table> | 257 | ······</table> |
| 258 | ···</body> | 258 | ···</body> |
| 259 | </html> | 259 | </html> |
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| 43 | ··········o·MIN | 43 | ··········o·MIN |
| 44 | ················MIN {Real} | 44 | ················MIN {Real} |
| 45 | ················Initial·guess·of·lower·bound·for·cutoff. | 45 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ················real. | 47 | ················real. |
| 48 | ················Default·value:·1.00000000E+001 | 48 | ················Default·value:·1.00000000E+001 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 744 | ·········<tr> | 744 | ·········<tr> |
| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
| 751 | ············</td> | 751 | ············</td> |
| 752 | ·········</tr> | 752 | ·········</tr> |
| 753 | ······</table> | 753 | ······</table> |
| 754 | ···</body> | 754 | ···</body> |
| 755 | </html> | 755 | </html> |
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| 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 393 | ············<td·align="right"> | 393 | ············<td·align="right"> |
| 394 | ···············(Last·update: | 394 | ···············(Last·update: |
| 395 | ··············· | 395 | ···············7.1.2024) |
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| 447 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 447 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 211 | ············<td·align="right"> | 211 | ············<td·align="right"> |
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| 567 | ············<td·align="right"> | 567 | ············<td·align="right"> |
| 568 | ···············(Last·update: | 568 | ···············(Last·update: |
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| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
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| 391 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 391 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 392 | ············<td·align="right"> | 392 | ············<td·align="right"> |
| 393 | ···············(Last·update: | 393 | ···············(Last·update: |
| 394 | ··············· | 394 | ···············7.1.2024) |
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| 260 | ············<td·align="left"> | 260 | ············<td·align="left"> |
| 261 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 261 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
| 264 | ··············· | 264 | ···············7.1.2024) |
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| 266 | ············</td> | 266 | ············</td> |
| 267 | ·········</tr> | 267 | ·········</tr> |
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| 270 | </html> | 270 | </html> |
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| 44 | ·······················o···MP2_GPW | 44 | ·······················o···MP2_GPW |
| 45 | ·······························Use·the·GPW·approach·to·MP2. | 45 | ·······························Use·the·GPW·approach·to·MP2. |
| 46 | ·······················o···NONE | 46 | ·······················o···NONE |
| 47 | ·······························Skip·MP2·calculation. | 47 | ·······························Skip·MP2·calculation. |
| 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] | 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] |
| 49 | ···················[DelBen2013] | 49 | ···················[DelBen2013] |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 435 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 435 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 436 | ············<td·align="right"> | 436 | ············<td·align="right"> |
| 437 | ···············(Last·update: | 437 | ···············(Last·update: |
| 438 | ··············· | 438 | ···············7.1.2024) |
| 439 | ··············· | 439 | ··············· |
| 440 | ············</td> | 440 | ············</td> |
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| 443 | ···</body> | 443 | ···</body> |
| 444 | </html> | 444 | </html> |
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| 336 | ············<td·align="left"> | 336 | ············<td·align="left"> |
| 337 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 337 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 338 | ············<td·align="right"> | 338 | ············<td·align="right"> |
| 339 | ···············(Last·update: | 339 | ···············(Last·update: |
| 340 | ··············· | 340 | ···············7.1.2024) |
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| 346 | </html> | 346 | </html> |
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| 353 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 353 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 354 | ············<td·align="right"> | 354 | ············<td·align="right"> |
| 355 | ···············(Last·update: | 355 | ···············(Last·update: |
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| 194 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 194 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 195 | ············<td·align="right"> | 195 | ············<td·align="right"> |
| 196 | ···············(Last·update: | 196 | ···············(Last·update: |
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| 276 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 276 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 277 | ············<td·align="right"> | 277 | ············<td·align="right"> |
| 278 | ···············(Last·update: | 278 | ···············(Last·update: |
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| 223 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 191 | ·········<tr> | 191 | ·········<tr> |
| 192 | ············<td·align="left"> | 192 | ············<td·align="left"> |
| 193 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 193 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 194 | ············<td·align="right"> | 194 | ············<td·align="right"> |
| 195 | ···············(Last·update: | 195 | ···············(Last·update: |
| 196 | ··············· | 196 | ···············7.1.2024) |
| 197 | ··············· | 197 | ··············· |
| 198 | ············</td> | 198 | ············</td> |
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| 201 | ···</body> | 201 | ···</body> |
| 202 | </html> | 202 | </html> |
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| 504 | ·········<tr> | 504 | ·········<tr> |
| 505 | ············<td·align="left"> | 505 | ············<td·align="left"> |
| 506 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 506 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 507 | ············<td·align="right"> | 507 | ············<td·align="right"> |
| 508 | ···············(Last·update: | 508 | ···············(Last·update: |
| 509 | ··············· | 509 | ···············7.1.2024) |
| 510 | ··············· | 510 | ··············· |
| 511 | ············</td> | 511 | ············</td> |
| 512 | ·········</tr> | 512 | ·········</tr> |
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| 514 | ···</body> | 514 | ···</body> |
| 515 | </html> | 515 | </html> |
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| 156 | ·········<tr> | 156 | ·········<tr> |
| 157 | ············<td·align="left"> | 157 | ············<td·align="left"> |
| 158 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 158 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 159 | ············<td·align="right"> | 159 | ············<td·align="right"> |
| 160 | ···············(Last·update: | 160 | ···············(Last·update: |
| 161 | ··············· | 161 | ···············7.1.2024) |
| 162 | ··············· | 162 | ··············· |
| 163 | ············</td> | 163 | ············</td> |
| 164 | ·········</tr> | 164 | ·········</tr> |
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| 166 | ···</body> | 166 | ···</body> |
| 167 | </html> | 167 | </html> |
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| 1039 | ·········<tr> | 1039 | ·········<tr> |
| 1040 | ············<td·align="left"> | 1040 | ············<td·align="left"> |
| 1041 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1041 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1042 | ············<td·align="right"> | 1042 | ············<td·align="right"> |
| 1043 | ···············(Last·update: | 1043 | ···············(Last·update: |
| 1044 | ··············· | 1044 | ···············7.1.2024) |
| 1045 | ··············· | 1045 | ··············· |
| 1046 | ············</td> | 1046 | ············</td> |
| 1047 | ·········</tr> | 1047 | ·········</tr> |
| 1048 | ······</table> | 1048 | ······</table> |
| 1049 | ···</body> | 1049 | ···</body> |
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| 742 | ·········<tr> | 742 | ·········<tr> |
| 743 | ············<td·align="left"> | 743 | ············<td·align="left"> |
| 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 744 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 745 | ············<td·align="right"> | 745 | ············<td·align="right"> |
| 746 | ···············(Last·update: | 746 | ···············(Last·update: |
| 747 | ··············· | 747 | ···············7.1.2024) |
| 748 | ··············· | 748 | ··············· |
| 749 | ············</td> | 749 | ············</td> |
| 750 | ·········</tr> | 750 | ·········</tr> |
| 751 | ······</table> | 751 | ······</table> |
| 752 | ···</body> | 752 | ···</body> |
| 753 | </html> | 753 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 388 | ······<hr> | 388 | ······<hr> |
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| 390 | ·········<tr> | 390 | ·········<tr> |
| 391 | ············<td·align="left"> | 391 | ············<td·align="left"> |
| 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 393 | ············<td·align="right"> | 393 | ············<td·align="right"> |
| 394 | ···············(Last·update: | 394 | ···············(Last·update: |
| 395 | ··············· | 395 | ···············7.1.2024) |
| 396 | ··············· | 396 | ··············· |
| 397 | ············</td> | 397 | ············</td> |
| 398 | ·········</tr> | 398 | ·········</tr> |
| 399 | ······</table> | 399 | ······</table> |
| 400 | ···</body> | 400 | ···</body> |
| 401 | </html> | 401 | </html> |
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| 423 | ······<hr> | 423 | ······<hr> |
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| 425 | ·········<tr> | 425 | ·········<tr> |
| 426 | ············<td·align="left"> | 426 | ············<td·align="left"> |
| 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 428 | ············<td·align="right"> | 428 | ············<td·align="right"> |
| 429 | ···············(Last·update: | 429 | ···············(Last·update: |
| 430 | ··············· | 430 | ···············7.1.2024) |
| 431 | ··············· | 431 | ··············· |
| 432 | ············</td> | 432 | ············</td> |
| 433 | ·········</tr> | 433 | ·········</tr> |
| 434 | ······</table> | 434 | ······</table> |
| 435 | ···</body> | 435 | ···</body> |
| 436 | </html> | 436 | </html> |
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| 745 | ·········<tr> | 745 | ·········<tr> |
| 746 | ············<td·align="left"> | 746 | ············<td·align="left"> |
| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
| 751 | ··············· | 751 | ··············· |
| 752 | ············</td> | 752 | ············</td> |
| 753 | ·········</tr> | 753 | ·········</tr> |
| 754 | ······</table> | 754 | ······</table> |
| 755 | ···</body> | 755 | ···</body> |
| 756 | </html> | 756 | </html> |
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| 154 | ··········o·__ROOT__ | 154 | ··········o·__ROOT__ |
| 155 | ·····················__ROOT__ {Integer} | 155 | ·····················__ROOT__ {Integer} |
| 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 158 | ·····················one·integer. | 158 | ·····················one·integer. |
| 159 | ·····················Default·value:·1 | 159 | ·····················Default·value:·1 |
| 160 | =============================================================================== | 160 | =============================================================================== |
| 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 162 | page | 162 | page |
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| 434 | ·········<tr> | 434 | ·········<tr> |
| 435 | ············<td·align="left"> | 435 | ············<td·align="left"> |
| 436 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 436 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 437 | ············<td·align="right"> | 437 | ············<td·align="right"> |
| 438 | ···············(Last·update: | 438 | ···············(Last·update: |
| 439 | ··············· | 439 | ···············7.1.2024) |
| 440 | ··············· | 440 | ··············· |
| 441 | ············</td> | 441 | ············</td> |
| 442 | ·········</tr> | 442 | ·········</tr> |
| 443 | ······</table> | 443 | ······</table> |
| 444 | ···</body> | 444 | ···</body> |
| 445 | </html> | 445 | </html> |
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| 217 | ······<hr> | 217 | ······<hr> |
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| 219 | ·········<tr> | 219 | ·········<tr> |
| 220 | ············<td·align="left"> | 220 | ············<td·align="left"> |
| 221 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 221 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 222 | ············<td·align="right"> | 222 | ············<td·align="right"> |
| 223 | ···············(Last·update: | 223 | ···············(Last·update: |
| 224 | ··············· | 224 | ···············7.1.2024) |
| 225 | ··············· | 225 | ··············· |
| 226 | ············</td> | 226 | ············</td> |
| 227 | ·········</tr> | 227 | ·········</tr> |
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| 229 | ···</body> | 229 | ···</body> |
| 230 | </html> | 230 | </html> |
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| 302 | ·········<tr> | 302 | ·········<tr> |
| 303 | ············<td·align="left"> | 303 | ············<td·align="left"> |
| 304 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 304 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 305 | ············<td·align="right"> | 305 | ············<td·align="right"> |
| 306 | ···············(Last·update: | 306 | ···············(Last·update: |
| 307 | ··············· | 307 | ···············7.1.2024) |
| 308 | ··············· | 308 | ··············· |
| 309 | ············</td> | 309 | ············</td> |
| 310 | ·········</tr> | 310 | ·········</tr> |
| 311 | ······</table> | 311 | ······</table> |
| 312 | ···</body> | 312 | ···</body> |
| 313 | </html> | 313 | </html> |
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| 153 | ·········<tr> | 153 | ·········<tr> |
| 154 | ············<td·align="left"> | 154 | ············<td·align="left"> |
| 155 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 155 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 156 | ············<td·align="right"> | 156 | ············<td·align="right"> |
| 157 | ···············(Last·update: | 157 | ···············(Last·update: |
| 158 | ··············· | 158 | ···············7.1.2024) |
| 159 | ··············· | 159 | ··············· |
| 160 | ············</td> | 160 | ············</td> |
| 161 | ·········</tr> | 161 | ·········</tr> |
| 162 | ······</table> | 162 | ······</table> |
| 163 | ···</body> | 163 | ···</body> |
| 164 | </html> | 164 | </html> |
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| 748 | ············<td·align="left"> | 748 | ············<td·align="left"> |
| 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 750 | ············<td·align="right"> | 750 | ············<td·align="right"> |
| 751 | ···············(Last·update: | 751 | ···············(Last·update: |
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| 754 | ············</td> | 754 | ············</td> |
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| 756 | ······</table> | 756 | ······</table> |
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| 390 | ············<td·align="left"> | 390 | ············<td·align="left"> |
| 391 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 391 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 392 | ············<td·align="right"> | 392 | ············<td·align="right"> |
| 393 | ···············(Last·update: | 393 | ···············(Last·update: |
| 394 | ··············· | 394 | ···············7.1.2024) |
| 395 | ··············· | 395 | ··············· |
| 396 | ············</td> | 396 | ············</td> |
| 397 | ·········</tr> | 397 | ·········</tr> |
| 398 | ······</table> | 398 | ······</table> |
| 399 | ···</body> | 399 | ···</body> |
| 400 | </html> | 400 | </html> |
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| 748 | ············<td·align="left"> | 748 | ············<td·align="left"> |
| 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 750 | ············<td·align="right"> | 750 | ············<td·align="right"> |
| 751 | ···············(Last·update: | 751 | ···············(Last·update: |
| 752 | ··············· | 752 | ···············7.1.2024) |
| 753 | ··············· | 753 | ··············· |
| 754 | ············</td> | 754 | ············</td> |
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| 757 | ···</body> | 757 | ···</body> |
| 758 | </html> | 758 | </html> |
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| 154 | ··········o·__ROOT__ | 154 | ··········o·__ROOT__ |
| 155 | ·····················__ROOT__ {Integer} | 155 | ·····················__ROOT__ {Integer} |
| 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 158 | ·····················one·integer. | 158 | ·····················one·integer. |
| 159 | ·····················Default·value:·1 | 159 | ·····················Default·value:·1 |
| 160 | =============================================================================== | 160 | =============================================================================== |
| 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 162 | page | 162 | page |
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| 559 | ······<hr> | 559 | ······<hr> |
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| 561 | ·········<tr> | 561 | ·········<tr> |
| 562 | ············<td·align="left"> | 562 | ············<td·align="left"> |
| 563 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 563 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 564 | ············<td·align="right"> | 564 | ············<td·align="right"> |
| 565 | ···············(Last·update: | 565 | ···············(Last·update: |
| 566 | ··············· | 566 | ···············7.1.2024) |
| 567 | ··············· | 567 | ··············· |
| 568 | ············</td> | 568 | ············</td> |
| 569 | ·········</tr> | 569 | ·········</tr> |
| 570 | ······</table> | 570 | ······</table> |
| 571 | ···</body> | 571 | ···</body> |
| 572 | </html> | 572 | </html> |
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| 748 | ············<td·align="left"> | 748 | ············<td·align="left"> |
| 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 750 | ············<td·align="right"> | 750 | ············<td·align="right"> |
| 751 | ···············(Last·update: | 751 | ···············(Last·update: |
| 752 | ··············· | 752 | ···············7.1.2024) |
| 753 | ··············· | 753 | ··············· |
| 754 | ············</td> | 754 | ············</td> |
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| 756 | ······</table> | 756 | ······</table> |
| 757 | ···</body> | 757 | ···</body> |
| 758 | </html> | 758 | </html> |
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| 428 | ······<hr> | 428 | ······<hr> |
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| 430 | ·········<tr> | 430 | ·········<tr> |
| 431 | ············<td·align="left"> | 431 | ············<td·align="left"> |
| 432 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
| 435 | ··············· | 435 | ···············7.1.2024) |
| 436 | ··············· | 436 | ··············· |
| 437 | ············</td> | 437 | ············</td> |
| 438 | ·········</tr> | 438 | ·········</tr> |
| 439 | ······</table> | 439 | ······</table> |
| 440 | ···</body> | 440 | ···</body> |
| 441 | </html> | 441 | </html> |
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| 94 | ··········o·ORDER | 94 | ··········o·ORDER |
| 95 | ··················ORDER {Integer} | 95 | ··················ORDER {Integer} |
| 96 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 96 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 97 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 97 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 98 | ··················integer. | 98 | ··················integer. |
| 99 | ··················Default·value:·2 | 99 | ··················Default·value:·2 |
| 100 | =============================================================================== | 100 | =============================================================================== |
| 101 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 101 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 102 | page | 102 | page |
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| 748 | ·········<tr> | 748 | ·········<tr> |
| 749 | ············<td·align="left"> | 749 | ············<td·align="left"> |
| 750 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 750 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 751 | ············<td·align="right"> | 751 | ············<td·align="right"> |
| 752 | ···············(Last·update: | 752 | ···············(Last·update: |
| 753 | ··············· | 753 | ···············7.1.2024) |
| 754 | ··············· | 754 | ··············· |
| 755 | ············</td> | 755 | ············</td> |
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| 757 | ······</table> | 757 | ······</table> |
| 758 | ···</body> | 758 | ···</body> |
| 759 | </html> | 759 | </html> |
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| 154 | ··········o·__ROOT__ | 154 | ··········o·__ROOT__ |
| 155 | ·····················__ROOT__ {Integer} | 155 | ·····················__ROOT__ {Integer} |
| 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 156 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 157 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 158 | ·····················one·integer. | 158 | ·····················one·integer. |
| 159 | ·····················Default·value:·1 | 159 | ·····················Default·value:·1 |
| 160 | =============================================================================== | 160 | =============================================================================== |
| 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 161 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 162 | page | 162 | page |
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| 424 | ······<hr> | 424 | ······<hr> |
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| 426 | ·········<tr> | 426 | ·········<tr> |
| 427 | ············<td·align="left"> | 427 | ············<td·align="left"> |
| 428 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 428 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 429 | ············<td·align="right"> | 429 | ············<td·align="right"> |
| 430 | ···············(Last·update: | 430 | ···············(Last·update: |
| 431 | ··············· | 431 | ···············7.1.2024) |
| 432 | ··············· | 432 | ··············· |
| 433 | ············</td> | 433 | ············</td> |
| 434 | ·········</tr> | 434 | ·········</tr> |
| 435 | ······</table> | 435 | ······</table> |
| 436 | ···</body> | 436 | ···</body> |
| 437 | </html> | 437 | </html> |
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| 753 | ······<hr> | 753 | ······<hr> |
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| 756 | ············<td·align="left"> | 756 | ············<td·align="left"> |
| 757 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 757 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 758 | ············<td·align="right"> | 758 | ············<td·align="right"> |
| 759 | ···············(Last·update: | 759 | ···············(Last·update: |
| 760 | ··············· | 760 | ···············7.1.2024) |
| 761 | ··············· | 761 | ··············· |
| 762 | ············</td> | 762 | ············</td> |
| 763 | ·········</tr> | 763 | ·········</tr> |
| 764 | ······</table> | 764 | ······</table> |
| 765 | ···</body> | 765 | ···</body> |
| 766 | </html> | 766 | </html> |
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| 468 | ······<hr> | 468 | ······<hr> |
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| 470 | ·········<tr> | 470 | ·········<tr> |
| 471 | ············<td·align="left"> | 471 | ············<td·align="left"> |
| 472 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 472 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 473 | ············<td·align="right"> | 473 | ············<td·align="right"> |
| 474 | ···············(Last·update: | 474 | ···············(Last·update: |
| 475 | ··············· | 475 | ···············7.1.2024) |
| 476 | ··············· | 476 | ··············· |
| 477 | ············</td> | 477 | ············</td> |
| 478 | ·········</tr> | 478 | ·········</tr> |
| 479 | ······</table> | 479 | ······</table> |
| 480 | ···</body> | 480 | ···</body> |
| 481 | </html> | 481 | </html> |
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| 745 | ······<hr> | 745 | ······<hr> |
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| 748 | ············<td·align="left"> | 748 | ············<td·align="left"> |
| 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 750 | ············<td·align="right"> | 750 | ············<td·align="right"> |
| 751 | ···············(Last·update: | 751 | ···············(Last·update: |
| 752 | ··············· | 752 | ···············7.1.2024) |
| 753 | ··············· | 753 | ··············· |
| 754 | ············</td> | 754 | ············</td> |
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| 757 | ···</body> | 757 | ···</body> |
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| 396 | ············<td·align="left"> | 396 | ············<td·align="left"> |
| 397 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 397 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 398 | ············<td·align="right"> | 398 | ············<td·align="right"> |
| 399 | ···············(Last·update: | 399 | ···············(Last·update: |
| 400 | ··············· | 400 | ···············7.1.2024) |
| 401 | ··············· | 401 | ··············· |
| 402 | ············</td> | 402 | ············</td> |
| 403 | ·········</tr> | 403 | ·········</tr> |
| 404 | ······</table> | 404 | ······</table> |
| 405 | ···</body> | 405 | ···</body> |
| 406 | </html> | 406 | </html> |
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| 748 | ············<td·align="left"> | 748 | ············<td·align="left"> |
| 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 749 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 750 | ············<td·align="right"> | 750 | ············<td·align="right"> |
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| 753 | ··············· | 753 | ··············· |
| 754 | ············</td> | 754 | ············</td> |
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| 562 | ············<td·align="left"> | 562 | ············<td·align="left"> |
| 563 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 563 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 564 | ············<td·align="right"> | 564 | ············<td·align="right"> |
| 565 | ···············(Last·update: | 565 | ···············(Last·update: |
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| 567 | ··············· | 567 | ··············· |
| 568 | ············</td> | 568 | ············</td> |
| 569 | ·········</tr> | 569 | ·········</tr> |
| 570 | ······</table> | 570 | ······</table> |
| 571 | ···</body> | 571 | ···</body> |
| 572 | </html> | 572 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 928 | ············<td·align="left"> | 928 | ············<td·align="left"> |
| 929 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 929 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 930 | ············<td·align="right"> | 930 | ············<td·align="right"> |
| 931 | ···············(Last·update: | 931 | ···············(Last·update: |
| 932 | ··············· | 932 | ···············7.1.2024) |
| 933 | ··············· | 933 | ··············· |
| 934 | ············</td> | 934 | ············</td> |
| 935 | ·········</tr> | 935 | ·········</tr> |
| 936 | ······</table> | 936 | ······</table> |
| 937 | ···</body> | 937 | ···</body> |
| 938 | </html> | 938 | </html> |
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| 293 | ······<hr> | 293 | ······<hr> |
| 294 | ······<table·class="default"·summary="footer"> | 294 | ······<table·class="default"·summary="footer"> |
| 295 | ·········<tr> | 295 | ·········<tr> |
| 296 | ············<td·align="left"> | 296 | ············<td·align="left"> |
| 297 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 297 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 298 | ············<td·align="right"> | 298 | ············<td·align="right"> |
| 299 | ···············(Last·update: | 299 | ···············(Last·update: |
| 300 | ··············· | 300 | ···············7.1.2024) |
| 301 | ··············· | 301 | ··············· |
| 302 | ············</td> | 302 | ············</td> |
| 303 | ·········</tr> | 303 | ·········</tr> |
| 304 | ······</table> | 304 | ······</table> |
| 305 | ···</body> | 305 | ···</body> |
| 306 | </html> | 306 | </html> |
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| 266 | ······<hr> | 266 | ······<hr> |
| 267 | ······<table·class="default"·summary="footer"> | 267 | ······<table·class="default"·summary="footer"> |
| 268 | ·········<tr> | 268 | ·········<tr> |
| 269 | ············<td·align="left"> | 269 | ············<td·align="left"> |
| 270 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 270 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 271 | ············<td·align="right"> | 271 | ············<td·align="right"> |
| 272 | ···············(Last·update: | 272 | ···············(Last·update: |
| 273 | ··············· | 273 | ···············7.1.2024) |
| 274 | ··············· | 274 | ··············· |
| 275 | ············</td> | 275 | ············</td> |
| 276 | ·········</tr> | 276 | ·········</tr> |
| 277 | ······</table> | 277 | ······</table> |
| 278 | ···</body> | 278 | ···</body> |
| 279 | </html> | 279 | </html> |
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| 111 | ······<hr> | 111 | ······<hr> |
| 112 | ······<table·class="default"·summary="footer"> | 112 | ······<table·class="default"·summary="footer"> |
| 113 | ·········<tr> | 113 | ·········<tr> |
| 114 | ············<td·align="left"> | 114 | ············<td·align="left"> |
| 115 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 115 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 116 | ············<td·align="right"> | 116 | ············<td·align="right"> |
| 117 | ···············(Last·update: | 117 | ···············(Last·update: |
| 118 | ··············· | 118 | ···············7.1.2024) |
| 119 | ··············· | 119 | ··············· |
| 120 | ············</td> | 120 | ············</td> |
| 121 | ·········</tr> | 121 | ·········</tr> |
| 122 | ······</table> | 122 | ······</table> |
| 123 | ···</body> | 123 | ···</body> |
| 124 | </html> | 124 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] | 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 519 | ······<hr> | 519 | ······<hr> |
| 520 | ······<table·class="default"·summary="footer"> | 520 | ······<table·class="default"·summary="footer"> |
| 521 | ·········<tr> | 521 | ·········<tr> |
| 522 | ············<td·align="left"> | 522 | ············<td·align="left"> |
| 523 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 523 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 524 | ············<td·align="right"> | 524 | ············<td·align="right"> |
| 525 | ···············(Last·update: | 525 | ···············(Last·update: |
| 526 | ··············· | 526 | ···············7.1.2024) |
| 527 | ··············· | 527 | ··············· |
| 528 | ············</td> | 528 | ············</td> |
| 529 | ·········</tr> | 529 | ·········</tr> |
| 530 | ······</table> | 530 | ······</table> |
| 531 | ···</body> | 531 | ···</body> |
| 532 | </html> | 532 | </html> |
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| 240 | ······<hr> | 240 | ······<hr> |
| 241 | ······<table·class="default"·summary="footer"> | 241 | ······<table·class="default"·summary="footer"> |
| 242 | ·········<tr> | 242 | ·········<tr> |
| 243 | ············<td·align="left"> | 243 | ············<td·align="left"> |
| 244 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 244 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 245 | ············<td·align="right"> | 245 | ············<td·align="right"> |
| 246 | ···············(Last·update: | 246 | ···············(Last·update: |
| 247 | ··············· | 247 | ···············7.1.2024) |
| 248 | ··············· | 248 | ··············· |
| 249 | ············</td> | 249 | ············</td> |
| 250 | ·········</tr> | 250 | ·········</tr> |
| 251 | ······</table> | 251 | ······</table> |
| 252 | ···</body> | 252 | ···</body> |
| 253 | </html> | 253 | </html> |
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| 278 | ······<hr> | 278 | ······<hr> |
| 279 | ······<table·class="default"·summary="footer"> | 279 | ······<table·class="default"·summary="footer"> |
| 280 | ·········<tr> | 280 | ·········<tr> |
| 281 | ············<td·align="left"> | 281 | ············<td·align="left"> |
| 282 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 282 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 283 | ············<td·align="right"> | 283 | ············<td·align="right"> |
| 284 | ···············(Last·update: | 284 | ···············(Last·update: |
| 285 | ··············· | 285 | ···············7.1.2024) |
| 286 | ··············· | 286 | ··············· |
| 287 | ············</td> | 287 | ············</td> |
| 288 | ·········</tr> | 288 | ·········</tr> |
| 289 | ······</table> | 289 | ······</table> |
| 290 | ···</body> | 290 | ···</body> |
| 291 | </html> | 291 | </html> |
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| 189 | ······<hr> | 189 | ······<hr> |
| 190 | ······<table·class="default"·summary="footer"> | 190 | ······<table·class="default"·summary="footer"> |
| 191 | ·········<tr> | 191 | ·········<tr> |
| 192 | ············<td·align="left"> | 192 | ············<td·align="left"> |
| 193 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 193 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 194 | ············<td·align="right"> | 194 | ············<td·align="right"> |
| 195 | ···············(Last·update: | 195 | ···············(Last·update: |
| 196 | ··············· | 196 | ···············7.1.2024) |
| 197 | ··············· | 197 | ··············· |
| 198 | ············</td> | 198 | ············</td> |
| 199 | ·········</tr> | 199 | ·········</tr> |
| 200 | ······</table> | 200 | ······</table> |
| 201 | ···</body> | 201 | ···</body> |
| 202 | </html> | 202 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 224 | ······<hr> | 224 | ······<hr> |
| 225 | ······<table·class="default"·summary="footer"> | 225 | ······<table·class="default"·summary="footer"> |
| 226 | ·········<tr> | 226 | ·········<tr> |
| 227 | ············<td·align="left"> | 227 | ············<td·align="left"> |
| 228 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 228 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 229 | ············<td·align="right"> | 229 | ············<td·align="right"> |
| 230 | ···············(Last·update: | 230 | ···············(Last·update: |
| 231 | ··············· | 231 | ···············7.1.2024) |
| 232 | ··············· | 232 | ··············· |
| 233 | ············</td> | 233 | ············</td> |
| 234 | ·········</tr> | 234 | ·········</tr> |
| 235 | ······</table> | 235 | ······</table> |
| 236 | ···</body> | 236 | ···</body> |
| 237 | </html> | 237 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 259 | ······<hr> | 259 | ······<hr> |
| 260 | ······<table·class="default"·summary="footer"> | 260 | ······<table·class="default"·summary="footer"> |
| 261 | ·········<tr> | 261 | ·········<tr> |
| 262 | ············<td·align="left"> | 262 | ············<td·align="left"> |
| 263 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 263 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 264 | ············<td·align="right"> | 264 | ············<td·align="right"> |
| 265 | ···············(Last·update: | 265 | ···············(Last·update: |
| 266 | ··············· | 266 | ···············7.1.2024) |
| 267 | ··············· | 267 | ··············· |
| 268 | ············</td> | 268 | ············</td> |
| 269 | ·········</tr> | 269 | ·········</tr> |
| 270 | ······</table> | 270 | ······</table> |
| 271 | ···</body> | 271 | ···</body> |
| 272 | </html> | 272 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 310 | ······<hr> | 310 | ······<hr> |
| 311 | ······<table·class="default"·summary="footer"> | 311 | ······<table·class="default"·summary="footer"> |
| 312 | ·········<tr> | 312 | ·········<tr> |
| 313 | ············<td·align="left"> | 313 | ············<td·align="left"> |
| 314 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 314 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 315 | ············<td·align="right"> | 315 | ············<td·align="right"> |
| 316 | ···············(Last·update: | 316 | ···············(Last·update: |
| 317 | ··············· | 317 | ···············7.1.2024) |
| 318 | ··············· | 318 | ··············· |
| 319 | ············</td> | 319 | ············</td> |
| 320 | ·········</tr> | 320 | ·········</tr> |
| 321 | ······</table> | 321 | ······</table> |
| 322 | ···</body> | 322 | ···</body> |
| 323 | </html> | 323 | </html> |
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| 261 | ······<hr> | 261 | ······<hr> |
| 262 | ······<table·class="default"·summary="footer"> | 262 | ······<table·class="default"·summary="footer"> |
| 263 | ·········<tr> | 263 | ·········<tr> |
| 264 | ············<td·align="left"> | 264 | ············<td·align="left"> |
| 265 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 265 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 266 | ············<td·align="right"> | 266 | ············<td·align="right"> |
| 267 | ···············(Last·update: | 267 | ···············(Last·update: |
| 268 | ··············· | 268 | ···············7.1.2024) |
| 269 | ··············· | 269 | ··············· |
| 270 | ············</td> | 270 | ············</td> |
| 271 | ·········</tr> | 271 | ·········</tr> |
| 272 | ······</table> | 272 | ······</table> |
| 273 | ···</body> | 273 | ···</body> |
| 274 | </html> | 274 | </html> |
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| 45 | ··········o·SCALE_X | 45 | ··········o·SCALE_X |
| 46 | ····················SCALE_X {Real} | 46 | ····················SCALE_X {Real} |
| 47 | ····················scales·the·exchange·part·of·the·functional | 47 | ····················scales·the·exchange·part·of·the·functional |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·real. | 49 | ····················one·real. |
| 50 | ····················Default·value:·1.00000000E+000 | 50 | ····················Default·value:·1.00000000E+000 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 189 | ······<hr> | 189 | ······<hr> |
| 190 | ······<table·class="default"·summary="footer"> | 190 | ······<table·class="default"·summary="footer"> |
| 191 | ·········<tr> | 191 | ·········<tr> |
| 192 | ············<td·align="left"> | 192 | ············<td·align="left"> |
| 193 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 193 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 194 | ············<td·align="right"> | 194 | ············<td·align="right"> |
| 195 | ···············(Last·update: | 195 | ···············(Last·update: |
| 196 | ··············· | 196 | ···············7.1.2024) |
| 197 | ··············· | 197 | ··············· |
| 198 | ············</td> | 198 | ············</td> |
| 199 | ·········</tr> | 199 | ·········</tr> |
| 200 | ······</table> | 200 | ······</table> |
| 201 | ···</body> | 201 | ···</body> |
| 202 | </html> | 202 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 144 | ······<hr> | 144 | ······<hr> |
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| 146 | ·········<tr> | 146 | ·········<tr> |
| 147 | ············<td·align="left"> | 147 | ············<td·align="left"> |
| 148 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 148 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 149 | ············<td·align="right"> | 149 | ············<td·align="right"> |
| 150 | ···············(Last·update: | 150 | ···············(Last·update: |
| 151 | ··············· | 151 | ···············7.1.2024) |
| 152 | ··············· | 152 | ··············· |
| 153 | ············</td> | 153 | ············</td> |
| 154 | ·········</tr> | 154 | ·········</tr> |
| 155 | ······</table> | 155 | ······</table> |
| 156 | ···</body> | 156 | ···</body> |
| 157 | </html> | 157 | </html> |
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| 257 | ······<hr> | 257 | ······<hr> |
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| 259 | ·········<tr> | 259 | ·········<tr> |
| 260 | ············<td·align="left"> | 260 | ············<td·align="left"> |
| 261 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 261 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
| 264 | ··············· | 264 | ···············7.1.2024) |
| 265 | ··············· | 265 | ··············· |
| 266 | ············</td> | 266 | ············</td> |
| 267 | ·········</tr> | 267 | ·········</tr> |
| 268 | ······</table> | 268 | ······</table> |
| 269 | ···</body> | 269 | ···</body> |
| 270 | </html> | 270 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 230 | ······<hr> | 230 | ······<hr> |
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| 232 | ·········<tr> | 232 | ·········<tr> |
| 233 | ············<td·align="left"> | 233 | ············<td·align="left"> |
| 234 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 234 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 235 | ············<td·align="right"> | 235 | ············<td·align="right"> |
| 236 | ···············(Last·update: | 236 | ···············(Last·update: |
| 237 | ··············· | 237 | ···············7.1.2024) |
| 238 | ··············· | 238 | ··············· |
| 239 | ············</td> | 239 | ············</td> |
| 240 | ·········</tr> | 240 | ·········</tr> |
| 241 | ······</table> | 241 | ······</table> |
| 242 | ···</body> | 242 | ···</body> |
| 243 | </html> | 243 | </html> |
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| 239 | ······<hr> | 239 | ······<hr> |
| 240 | ······<table·class="default"·summary="footer"> | 240 | ······<table·class="default"·summary="footer"> |
| 241 | ·········<tr> | 241 | ·········<tr> |
| 242 | ············<td·align="left"> | 242 | ············<td·align="left"> |
| 243 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 243 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 244 | ············<td·align="right"> | 244 | ············<td·align="right"> |
| 245 | ···············(Last·update: | 245 | ···············(Last·update: |
| 246 | ··············· | 246 | ···············7.1.2024) |
| 247 | ··············· | 247 | ··············· |
| 248 | ············</td> | 248 | ············</td> |
| 249 | ·········</tr> | 249 | ·········</tr> |
| 250 | ······</table> | 250 | ······</table> |
| 251 | ···</body> | 251 | ···</body> |
| 252 | </html> | 252 | </html> |
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| 256 | ······<hr> | 256 | ······<hr> |
| 257 | ······<table·class="default"·summary="footer"> | 257 | ······<table·class="default"·summary="footer"> |
| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 222 | ······<hr> | 222 | ······<hr> |
| 223 | ······<table·class="default"·summary="footer"> | 223 | ······<table·class="default"·summary="footer"> |
| 224 | ·········<tr> | 224 | ·········<tr> |
| 225 | ············<td·align="left"> | 225 | ············<td·align="left"> |
| 226 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 226 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 227 | ············<td·align="right"> | 227 | ············<td·align="right"> |
| 228 | ···············(Last·update: | 228 | ···············(Last·update: |
| 229 | ··············· | 229 | ···············7.1.2024) |
| 230 | ··············· | 230 | ··············· |
| 231 | ············</td> | 231 | ············</td> |
| 232 | ·········</tr> | 232 | ·········</tr> |
| 233 | ······</table> | 233 | ······</table> |
| 234 | ···</body> | 234 | ···</body> |
| 235 | </html> | 235 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 256 | ······<hr> | 256 | ······<hr> |
| 257 | ······<table·class="default"·summary="footer"> | 257 | ······<table·class="default"·summary="footer"> |
| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 189 | ······<hr> | 189 | ······<hr> |
| 190 | ······<table·class="default"·summary="footer"> | 190 | ······<table·class="default"·summary="footer"> |
| 191 | ·········<tr> | 191 | ·········<tr> |
| 192 | ············<td·align="left"> | 192 | ············<td·align="left"> |
| 193 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 193 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 194 | ············<td·align="right"> | 194 | ············<td·align="right"> |
| 195 | ···············(Last·update: | 195 | ···············(Last·update: |
| 196 | ··············· | 196 | ···············7.1.2024) |
| 197 | ··············· | 197 | ··············· |
| 198 | ············</td> | 198 | ············</td> |
| 199 | ·········</tr> | 199 | ·········</tr> |
| 200 | ······</table> | 200 | ······</table> |
| 201 | ···</body> | 201 | ···</body> |
| 202 | </html> | 202 | </html> |
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| 27 | ··········o·SCALE_C | 27 | ··········o·SCALE_C |
| 28 | ····················SCALE_C {Real} | 28 | ····················SCALE_C {Real} |
| 29 | ····················scales·the·correlation·part·of·the·functional | 29 | ····················scales·the·correlation·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 189 | ······<hr> | 189 | ······<hr> |
| 190 | ······<table·class="default"·summary="footer"> | 190 | ······<table·class="default"·summary="footer"> |
| 191 | ·········<tr> | 191 | ·········<tr> |
| 192 | ············<td·align="left"> | 192 | ············<td·align="left"> |
| 193 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 193 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 194 | ············<td·align="right"> | 194 | ············<td·align="right"> |
| 195 | ···············(Last·update: | 195 | ···············(Last·update: |
| 196 | ··············· | 196 | ···············7.1.2024) |
| 197 | ··············· | 197 | ··············· |
| 198 | ············</td> | 198 | ············</td> |
| 199 | ·········</tr> | 199 | ·········</tr> |
| 200 | ······</table> | 200 | ······</table> |
| 201 | ···</body> | 201 | ···</body> |
| 202 | </html> | 202 | </html> |
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| 27 | ··········o·LAMBDA | 27 | ··········o·LAMBDA |
| 28 | ···················LAMBDA {Real} | 28 | ···················LAMBDA {Real} |
| 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. | 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. |
| 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 31 | ···················real. | 31 | ···················real. |
| 32 | ···················Default·value:·1.00000000E+000 | 32 | ···················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 286 | ······<hr> | 286 | ······<hr> |
| 287 | ······<table·class="default"·summary="footer"> | 287 | ······<table·class="default"·summary="footer"> |
| 288 | ·········<tr> | 288 | ·········<tr> |
| 289 | ············<td·align="left"> | 289 | ············<td·align="left"> |
| 290 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 290 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 291 | ············<td·align="right"> | 291 | ············<td·align="right"> |
| 292 | ···············(Last·update: | 292 | ···············(Last·update: |
| 293 | ··············· | 293 | ···············7.1.2024) |
| 294 | ··············· | 294 | ··············· |
| 295 | ············</td> | 295 | ············</td> |
| 296 | ·········</tr> | 296 | ·········</tr> |
| 297 | ······</table> | 297 | ······</table> |
| 298 | ···</body> | 298 | ···</body> |
| 299 | </html> | 299 | </html> |
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| 47 | ··········o·SCALE_X | 47 | ··········o·SCALE_X |
| 48 | ····················SCALE_X {Real} | 48 | ····················SCALE_X {Real} |
| 49 | ····················scales·the·exchange·part·of·the·functional | 49 | ····················scales·the·exchange·part·of·the·functional |
| 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 51 | ····················one·real. | 51 | ····················one·real. |
| 52 | ····················Default·value:·1.00000000E+000 | 52 | ····················Default·value:·1.00000000E+000 |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 181 | ······<hr> | 181 | ······<hr> |
| 182 | ······<table·class="default"·summary="footer"> | 182 | ······<table·class="default"·summary="footer"> |
| 183 | ·········<tr> | 183 | ·········<tr> |
| 184 | ············<td·align="left"> | 184 | ············<td·align="left"> |
| 185 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 185 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 186 | ············<td·align="right"> | 186 | ············<td·align="right"> |
| 187 | ···············(Last·update: | 187 | ···············(Last·update: |
| 188 | ··············· | 188 | ···············7.1.2024) |
| 189 | ··············· | 189 | ··············· |
| 190 | ············</td> | 190 | ············</td> |
| 191 | ·········</tr> | 191 | ·········</tr> |
| 192 | ······</table> | 192 | ······</table> |
| 193 | ···</body> | 193 | ···</body> |
| 194 | </html> | 194 | </html> |
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| 26 | ··········o·SCALE_C | 26 | ··········o·SCALE_C |
| 27 | ····················SCALE_C {Real} | 27 | ····················SCALE_C {Real} |
| 28 | ····················scales·the·correlation·part·of·the·functional | 28 | ····················scales·the·correlation·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 152 | ······<hr> | 152 | ······<hr> |
| 153 | ······<table·class="default"·summary="footer"> | 153 | ······<table·class="default"·summary="footer"> |
| 154 | ·········<tr> | 154 | ·········<tr> |
| 155 | ············<td·align="left"> | 155 | ············<td·align="left"> |
| 156 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 156 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 157 | ············<td·align="right"> | 157 | ············<td·align="right"> |
| 158 | ···············(Last·update: | 158 | ···············(Last·update: |
| 159 | ··············· | 159 | ···············7.1.2024) |
| 160 | ··············· | 160 | ··············· |
| 161 | ············</td> | 161 | ············</td> |
| 162 | ·········</tr> | 162 | ·········</tr> |
| 163 | ······</table> | 163 | ······</table> |
| 164 | ···</body> | 164 | ···</body> |
| 165 | </html> | 165 | </html> |
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| 293 | ·········<tr> | 293 | ·········<tr> |
| 294 | ············<td·align="left"> | 294 | ············<td·align="left"> |
| 295 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 295 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 296 | ············<td·align="right"> | 296 | ············<td·align="right"> |
| 297 | ···············(Last·update: | 297 | ···············(Last·update: |
| 298 | ··············· | 298 | ···············7.1.2024) |
| 299 | ··············· | 299 | ··············· |
| 300 | ············</td> | 300 | ············</td> |
| 301 | ·········</tr> | 301 | ·········</tr> |
| 302 | ······</table> | 302 | ······</table> |
| 303 | ···</body> | 303 | ···</body> |
| 304 | </html> | 304 | </html> |
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| 53 | ··········o·SCALE_X | 53 | ··········o·SCALE_X |
| 54 | ····················SCALE_X {Real} | 54 | ····················SCALE_X {Real} |
| 55 | ····················scales·the·exchange·part·of·the·functional | 55 | ····················scales·the·exchange·part·of·the·functional |
| 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ····················one·real. | 57 | ····················one·real. |
| 58 | ····················Default·value:·1.00000000E+000 | 58 | ····················Default·value:·1.00000000E+000 |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 222 | ······<hr> | 222 | ······<hr> |
| 223 | ······<table·class="default"·summary="footer"> | 223 | ······<table·class="default"·summary="footer"> |
| 224 | ·········<tr> | 224 | ·········<tr> |
| 225 | ············<td·align="left"> | 225 | ············<td·align="left"> |
| 226 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 226 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 227 | ············<td·align="right"> | 227 | ············<td·align="right"> |
| 228 | ···············(Last·update: | 228 | ···············(Last·update: |
| 229 | ··············· | 229 | ···············7.1.2024) |
| 230 | ··············· | 230 | ··············· |
| 231 | ············</td> | 231 | ············</td> |
| 232 | ·········</tr> | 232 | ·········</tr> |
| 233 | ······</table> | 233 | ······</table> |
| 234 | ···</body> | 234 | ···</body> |
| 235 | </html> | 235 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 249 | ······<hr> | 249 | ······<hr> |
| 250 | ······<table·class="default"·summary="footer"> | 250 | ······<table·class="default"·summary="footer"> |
| 251 | ·········<tr> | 251 | ·········<tr> |
| 252 | ············<td·align="left"> | 252 | ············<td·align="left"> |
| 253 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 253 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 254 | ············<td·align="right"> | 254 | ············<td·align="right"> |
| 255 | ···············(Last·update: | 255 | ···············(Last·update: |
| 256 | ··············· | 256 | ···············7.1.2024) |
| 257 | ··············· | 257 | ··············· |
| 258 | ············</td> | 258 | ············</td> |
| 259 | ·········</tr> | 259 | ·········</tr> |
| 260 | ······</table> | 260 | ······</table> |
| 261 | ···</body> | 261 | ···</body> |
| 262 | </html> | 262 | </html> |
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| 40 | ··········o·SCALE | 40 | ··········o·SCALE |
| 41 | ··················SCALE {Real} | 41 | ··················SCALE {Real} |
| 42 | ··················Scaling·of·the·energy·functional | 42 | ··················Scaling·of·the·energy·functional |
| 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 44 | ··················real. | 44 | ··················real. |
| 45 | ··················Default·value:·1.00000000E+000 | 45 | ··················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 259 | ······<hr> | 259 | ······<hr> |
| 260 | ······<table·class="default"·summary="footer"> | 260 | ······<table·class="default"·summary="footer"> |
| 261 | ·········<tr> | 261 | ·········<tr> |
| 262 | ············<td·align="left"> | 262 | ············<td·align="left"> |
| 263 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 263 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 264 | ············<td·align="right"> | 264 | ············<td·align="right"> |
| 265 | ···············(Last·update: | 265 | ···············(Last·update: |
| 266 | ··············· | 266 | ···············7.1.2024) |
| 267 | ··············· | 267 | ··············· |
| 268 | ············</td> | 268 | ············</td> |
| 269 | ·········</tr> | 269 | ·········</tr> |
| 270 | ······</table> | 270 | ······</table> |
| 271 | ···</body> | 271 | ···</body> |
| 272 | </html> | 272 | </html> |
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| 41 | ··········o·SCALE_C | 41 | ··········o·SCALE_C |
| 42 | ····················SCALE_C {Real} | 42 | ····················SCALE_C {Real} |
| 43 | ····················scales·the·correlation·part·of·the·functional | 43 | ····················scales·the·correlation·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 331 | ·········<tr> | 331 | ·········<tr> |
| 332 | ············<td·align="left"> | 332 | ············<td·align="left"> |
| 333 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 333 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 334 | ············<td·align="right"> | 334 | ············<td·align="right"> |
| 335 | ···············(Last·update: | 335 | ···············(Last·update: |
| 336 | ··············· | 336 | ···············7.1.2024) |
| 337 | ··············· | 337 | ··············· |
| 338 | ············</td> | 338 | ············</td> |
| 339 | ·········</tr> | 339 | ·········</tr> |
| 340 | ······</table> | 340 | ······</table> |
| 341 | ···</body> | 341 | ···</body> |
| 342 | </html> | 342 | </html> |
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| 56 | ··········o·SCALE_X | 56 | ··········o·SCALE_X |
| 57 | ····················SCALE_X {Real} | 57 | ····················SCALE_X {Real} |
| 58 | ····················scales·the·exchange·part·of·the·functional | 58 | ····················scales·the·exchange·part·of·the·functional |
| 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 60 | ····················one·real. | 60 | ····················one·real. |
| 61 | ····················Default·value:·1.00000000E+000 | 61 | ····················Default·value:·1.00000000E+000 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 147 | ············<td·align="left"> | 147 | ············<td·align="left"> |
| 148 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 148 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 149 | ············<td·align="right"> | 149 | ············<td·align="right"> |
| 150 | ···············(Last·update: | 150 | ···············(Last·update: |
| 151 | ··············· | 151 | ···············7.1.2024) |
| 152 | ··············· | 152 | ··············· |
| 153 | ············</td> | 153 | ············</td> |
| 154 | ·········</tr> | 154 | ·········</tr> |
| 155 | ······</table> | 155 | ······</table> |
| 156 | ···</body> | 156 | ···</body> |
| 157 | </html> | 157 | </html> |
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| 147 | ············<td·align="left"> | 147 | ············<td·align="left"> |
| 148 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 148 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 149 | ············<td·align="right"> | 149 | ············<td·align="right"> |
| 150 | ···············(Last·update: | 150 | ···············(Last·update: |
| 151 | ··············· | 151 | ···············7.1.2024) |
| 152 | ··············· | 152 | ··············· |
| 153 | ············</td> | 153 | ············</td> |
| 154 | ·········</tr> | 154 | ·········</tr> |
| 155 | ······</table> | 155 | ······</table> |
| 156 | ···</body> | 156 | ···</body> |
| 157 | </html> | 157 | </html> |
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| 226 | ·········<tr> | 226 | ·········<tr> |
| 227 | ············<td·align="left"> | 227 | ············<td·align="left"> |
| 228 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 228 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 229 | ············<td·align="right"> | 229 | ············<td·align="right"> |
| 230 | ···············(Last·update: | 230 | ···············(Last·update: |
| 231 | ··············· | 231 | ···············7.1.2024) |
| 232 | ··············· | 232 | ··············· |
| 233 | ············</td> | 233 | ············</td> |
| 234 | ·········</tr> | 234 | ·········</tr> |
| 235 | ······</table> | 235 | ······</table> |
| 236 | ···</body> | 236 | ···</body> |
| 237 | </html> | 237 | </html> |
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| 35 | ··········o·SCALE_X | 35 | ··········o·SCALE_X |
| 36 | ····················SCALE_X {Real} | 36 | ····················SCALE_X {Real} |
| 37 | ····················scales·the·exchange·part·of·the·functional | 37 | ····················scales·the·exchange·part·of·the·functional |
| 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 39 | ····················one·real. | 39 | ····················one·real. |
| 40 | ····················Default·value:·1.00000000E+000 | 40 | ····················Default·value:·1.00000000E+000 |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 246 | ······<hr> | 246 | ······<hr> |
| 247 | ······<table·class="default"·summary="footer"> | 247 | ······<table·class="default"·summary="footer"> |
| 248 | ·········<tr> | 248 | ·········<tr> |
| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
| 254 | ··············· | 254 | ··············· |
| 255 | ············</td> | 255 | ············</td> |
| 256 | ·········</tr> | 256 | ·········</tr> |
| 257 | ······</table> | 257 | ······</table> |
| 258 | ···</body> | 258 | ···</body> |
| 259 | </html> | 259 | </html> |
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| 43 | ··········o·SCALE_C | 43 | ··········o·SCALE_C |
| 44 | ····················SCALE_C {Real} | 44 | ····················SCALE_C {Real} |
| 45 | ····················scales·the·correlation·part·of·the·functional | 45 | ····················scales·the·correlation·part·of·the·functional |
| 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 47 | ····················one·real. | 47 | ····················one·real. |
| 48 | ····················Default·value:·1.00000000E+000 | 48 | ····················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 216 | ······<hr> | 216 | ······<hr> |
| 217 | ······<table·class="default"·summary="footer"> | 217 | ······<table·class="default"·summary="footer"> |
| 218 | ·········<tr> | 218 | ·········<tr> |
| 219 | ············<td·align="left"> | 219 | ············<td·align="left"> |
| 220 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 220 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 221 | ············<td·align="right"> | 221 | ············<td·align="right"> |
| 222 | ···············(Last·update: | 222 | ···············(Last·update: |
| 223 | ··············· | 223 | ···············7.1.2024) |
| 224 | ··············· | 224 | ··············· |
| 225 | ············</td> | 225 | ············</td> |
| 226 | ·········</tr> | 226 | ·········</tr> |
| 227 | ······</table> | 227 | ······</table> |
| 228 | ···</body> | 228 | ···</body> |
| 229 | </html> | 229 | </html> |
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| 34 | ···············XA {Real} | 34 | ···············XA {Real} |
| 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, | 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, |
| 36 | ···············just·the·mixing) | 36 | ···············just·the·mixing) |
| 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 38 | ···············real. | 38 | ···············real. |
| 39 | ···············Default·value:·6.66666667E-001 | 39 | ···············Default·value:·6.66666667E-001 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 246 | ······<hr> | 246 | ······<hr> |
| 247 | ······<table·class="default"·summary="footer"> | 247 | ······<table·class="default"·summary="footer"> |
| 248 | ·········<tr> | 248 | ·········<tr> |
| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
| 254 | ··············· | 254 | ··············· |
| 255 | ············</td> | 255 | ············</td> |
| 256 | ·········</tr> | 256 | ·········</tr> |
| 257 | ······</table> | 257 | ······</table> |
| 258 | ···</body> | 258 | ···</body> |
| 259 | </html> | 259 | </html> |
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| 259 | ······<hr> | 259 | ······<hr> |
| 260 | ······<table·class="default"·summary="footer"> | 260 | ······<table·class="default"·summary="footer"> |
| 261 | ·········<tr> | 261 | ·········<tr> |
| 262 | ············<td·align="left"> | 262 | ············<td·align="left"> |
| 263 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 263 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 264 | ············<td·align="right"> | 264 | ············<td·align="right"> |
| 265 | ···············(Last·update: | 265 | ···············(Last·update: |
| 266 | ··············· | 266 | ···············7.1.2024) |
| 267 | ··············· | 267 | ··············· |
| 268 | ············</td> | 268 | ············</td> |
| 269 | ·········</tr> | 269 | ·········</tr> |
| 270 | ······</table> | 270 | ······</table> |
| 271 | ···</body> | 271 | ···</body> |
| 272 | </html> | 272 | </html> |
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| 282 | ······<hr> | 282 | ······<hr> |
| 283 | ······<table·class="default"·summary="footer"> | 283 | ······<table·class="default"·summary="footer"> |
| 284 | ·········<tr> | 284 | ·········<tr> |
| 285 | ············<td·align="left"> | 285 | ············<td·align="left"> |
| 286 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 286 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 287 | ············<td·align="right"> | 287 | ············<td·align="right"> |
| 288 | ···············(Last·update: | 288 | ···············(Last·update: |
| 289 | ··············· | 289 | ···············7.1.2024) |
| 290 | ··············· | 290 | ··············· |
| 291 | ············</td> | 291 | ············</td> |
| 292 | ·········</tr> | 292 | ·········</tr> |
| 293 | ······</table> | 293 | ······</table> |
| 294 | ···</body> | 294 | ···</body> |
| 295 | </html> | 295 | </html> |
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| 367 | ······<hr> | 367 | ······<hr> |
| 368 | ······<table·class="default"·summary="footer"> | 368 | ······<table·class="default"·summary="footer"> |
| 369 | ·········<tr> | 369 | ·········<tr> |
| 370 | ············<td·align="left"> | 370 | ············<td·align="left"> |
| 371 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 371 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 372 | ············<td·align="right"> | 372 | ············<td·align="right"> |
| 373 | ···············(Last·update: | 373 | ···············(Last·update: |
| 374 | ··············· | 374 | ···············7.1.2024) |
| 375 | ··············· | 375 | ··············· |
| 376 | ············</td> | 376 | ············</td> |
| 377 | ·········</tr> | 377 | ·········</tr> |
| 378 | ······</table> | 378 | ······</table> |
| 379 | ···</body> | 379 | ···</body> |
| 380 | </html> | 380 | </html> |
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| 208 | ······<hr> | 208 | ······<hr> |
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| 210 | ·········<tr> | 210 | ·········<tr> |
| 211 | ············<td·align="left"> | 211 | ············<td·align="left"> |
| 212 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 212 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 213 | ············<td·align="right"> | 213 | ············<td·align="right"> |
| 214 | ···············(Last·update: | 214 | ···············(Last·update: |
| 215 | ··············· | 215 | ···············7.1.2024) |
| 216 | ··············· | 216 | ··············· |
| 217 | ············</td> | 217 | ············</td> |
| 218 | ·········</tr> | 218 | ·········</tr> |
| 219 | ······</table> | 219 | ······</table> |
| 220 | ···</body> | 220 | ···</body> |
| 221 | </html> | 221 | </html> |
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| 32 | ··········o·K_RHO | 32 | ··········o·K_RHO |
| 33 | ··················K_RHO {Real} | 33 | ··················K_RHO {Real} |
| 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). | 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). |
| 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ··················real. | 36 | ··················real. |
| 37 | ··················Default·value:·4.20000000E-001 | 37 | ··················Default·value:·4.20000000E-001 |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 185 | ······<hr> | 185 | ······<hr> |
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| 187 | ·········<tr> | 187 | ·········<tr> |
| 188 | ············<td·align="left"> | 188 | ············<td·align="left"> |
| 189 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 189 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 190 | ············<td·align="right"> | 190 | ············<td·align="right"> |
| 191 | ···············(Last·update: | 191 | ···············(Last·update: |
| 192 | ··············· | 192 | ···············7.1.2024) |
| 193 | ··············· | 193 | ··············· |
| 194 | ············</td> | 194 | ············</td> |
| 195 | ·········</tr> | 195 | ·········</tr> |
| 196 | ······</table> | 196 | ······</table> |
| 197 | ···</body> | 197 | ···</body> |
| 198 | </html> | 198 | </html> |
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| 32 | ·······················o···SOE | 32 | ·······················o···SOE |
| 33 | ·······························Without·description,·yet. | 33 | ·······························Without·description,·yet. |
| 34 | ·······················o···SUM_EIGENVALUES | 34 | ·······················o···SUM_EIGENVALUES |
| 35 | ·······························Without·description,·yet. | 35 | ·······························Without·description,·yet. |
| 36 | ·······················o···XC_FUNCTIONAL | 36 | ·······················o···XC_FUNCTIONAL |
| 37 | ·······························Without·description,·yet. | 37 | ·······························Without·description,·yet. |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 395 | ······<hr> | 395 | ······<hr> |
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| 397 | ·········<tr> | 397 | ·········<tr> |
| 398 | ············<td·align="left"> | 398 | ············<td·align="left"> |
| 399 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 399 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 400 | ············<td·align="right"> | 400 | ············<td·align="right"> |
| 401 | ···············(Last·update: | 401 | ···············(Last·update: |
| 402 | ··············· | 402 | ···············7.1.2024) |
| 403 | ··············· | 403 | ··············· |
| 404 | ············</td> | 404 | ············</td> |
| 405 | ·········</tr> | 405 | ·········</tr> |
| 406 | ······</table> | 406 | ······</table> |
| 407 | ···</body> | 407 | ···</body> |
| 408 | </html> | 408 | </html> |
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| 457 | ············<td·align="left"> | 457 | ············<td·align="left"> |
| 458 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 458 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 459 | ············<td·align="right"> | 459 | ············<td·align="right"> |
| 460 | ···············(Last·update: | 460 | ···············(Last·update: |
| 461 | ··············· | 461 | ···············7.1.2024) |
| 462 | ··············· | 462 | ··············· |
| 463 | ············</td> | 463 | ············</td> |
| 464 | ·········</tr> | 464 | ·········</tr> |
| 465 | ······</table> | 465 | ······</table> |
| 466 | ···</body> | 466 | ···</body> |
| 467 | </html> | 467 | </html> |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
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| 457 | ············<td·align="left"> | 457 | ············<td·align="left"> |
| 458 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 458 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 459 | ············<td·align="right"> | 459 | ············<td·align="right"> |
| 460 | ···············(Last·update: | 460 | ···············(Last·update: |
| 461 | ··············· | 461 | ···············7.1.2024) |
| 462 | ··············· | 462 | ··············· |
| 463 | ············</td> | 463 | ············</td> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 529 | ············<td·align="left"> | 529 | ············<td·align="left"> |
| 530 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 530 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 531 | ············<td·align="right"> | 531 | ············<td·align="right"> |
| 532 | ···············(Last·update: | 532 | ···············(Last·update: |
| 533 | ··············· | 533 | ···············7.1.2024) |
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| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
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| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·G_TENSOR | 13 | ··········o·G_TENSOR |
| 14 | ··········o·NABLAVKS_CUBES | 14 | ··········o·NABLAVKS_CUBES |
| 15 | ··········o·RESPONSE_FUNCTION_CUBES | 15 | ··········o·RESPONSE_FUNCTION_CUBES |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 191 | ············<td·align="left"> | 191 | ············<td·align="left"> |
| 192 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 192 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 193 | ············<td·align="right"> | 193 | ············<td·align="right"> |
| 194 | ···············(Last·update: | 194 | ···············(Last·update: |
| 195 | ··············· | 195 | ···············7.1.2024) |
| 196 | ··············· | 196 | ··············· |
| 197 | ············</td> | 197 | ············</td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
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| 747 | ···</body> | 747 | ···</body> |
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| 380 | ············<td·align="left"> | 380 | ············<td·align="left"> |
| 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
| 383 | ···············(Last·update: | 383 | ···············(Last·update: |
| 384 | ··············· | 384 | ···············7.1.2024) |
| 385 | ··············· | 385 | ··············· |
| 386 | ············</td> | 386 | ············</td> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
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| 552 | ············<td·align="left"> | 552 | ············<td·align="left"> |
| 553 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 553 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 554 | ············<td·align="right"> | 554 | ············<td·align="right"> |
| 555 | ···············(Last·update: | 555 | ···············(Last·update: |
| 556 | ··············· | 556 | ···············7.1.2024) |
| 557 | ··············· | 557 | ··············· |
| 558 | ············</td> | 558 | ············</td> |
| 559 | ·········</tr> | 559 | ·········</tr> |
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| 561 | ···</body> | 561 | ···</body> |
| 562 | </html> | 562 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
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| 420 | ·········<tr> | 420 | ·········<tr> |
| 421 | ············<td·align="left"> | 421 | ············<td·align="left"> |
| 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 422 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
| 424 | ···············(Last·update: | 424 | ···············(Last·update: |
| 425 | ··············· | 425 | ···············7.1.2024) |
| 426 | ··············· | 426 | ··············· |
| 427 | ············</td> | 427 | ············</td> |
| 428 | ·········</tr> | 428 | ·········</tr> |
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| 430 | ···</body> | 430 | ···</body> |
| 431 | </html> | 431 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 418 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 418 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 419 | ············<td·align="right"> | 419 | ············<td·align="right"> |
| 420 | ···············(Last·update: | 420 | ···············(Last·update: |
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| 427 | </html> | 427 | </html> |
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| 747 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
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| 462 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 462 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 554 | ············<td·align="right"> | 554 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 675 | ············<td·align="left"> | 675 | ············<td·align="left"> |
| 676 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 676 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 677 | ············<td·align="right"> | 677 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 530 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 530 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 533 | ··············· | 533 | ···············7.1.2024) |
| 534 | ··············· | 534 | ··············· |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 380 | ············<td·align="left"> | 380 | ············<td·align="left"> |
| 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
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| 384 | ··············· | 384 | ···············7.1.2024) |
| 385 | ··············· | 385 | ··············· |
| 386 | ············</td> | 386 | ············</td> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 419 | ············<td·align="right"> | 419 | ············<td·align="right"> |
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| 422 | ··············· | 422 | ··············· |
| 423 | ············</td> | 423 | ············</td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 108 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 108 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 109 | ············<td·align="right"> | 109 | ············<td·align="right"> |
| 110 | ···············(Last·update: | 110 | ···············(Last·update: |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 530 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 530 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 452 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 452 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·CHI_TENSOR | 13 | ··········o·CHI_TENSOR |
| 14 | ··········o·RESPONSE_FUNCTION_CUBES | 14 | ··········o·RESPONSE_FUNCTION_CUBES |
| 15 | ··········o·SHIELDING_TENSOR | 15 | ··········o·SHIELDING_TENSOR |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 350 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 350 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 351 | ············<td·align="right"> | 351 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
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| 505 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 505 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 506 | ············<td·align="right"> | 506 | ············<td·align="right"> |
| 507 | ···············(Last·update: | 507 | ···············(Last·update: |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
| 383 | ···············(Last·update: | 383 | ···············(Last·update: |
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| 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·POLAR_MATRIX | 14 | ··········o·POLAR_MATRIX |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 242 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 242 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 243 | ············<td·align="right"> | 243 | ············<td·align="right"> |
| 244 | ···············(Last·update: | 244 | ···············(Last·update: |
| 245 | ··············· | 245 | ···············7.1.2024) |
| 246 | ··············· | 246 | ··············· |
| 247 | ············</td> | 247 | ············</td> |
| 248 | ·········</tr> | 248 | ·········</tr> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
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| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 381 | ············<td·align="left"> | 381 | ············<td·align="left"> |
| 382 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 382 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 383 | ············<td·align="right"> | 383 | ············<td·align="right"> |
| 384 | ···············(Last·update: | 384 | ···············(Last·update: |
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| 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROGRAM_RUN_INFO | 13 | ··········o·PROGRAM_RUN_INFO |
| 14 | ··········o·RESTART | 14 | ··········o·RESTART |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
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| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 505 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 505 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 506 | ············<td·align="right"> | 506 | ············<td·align="right"> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
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| 747 | ···</body> | 747 | ···</body> |
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| 409 | ············<td·align="left"> | 409 | ············<td·align="left"> |
| 410 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 410 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 411 | ············<td·align="right"> | 411 | ············<td·align="right"> |
| 412 | ···············(Last·update: | 412 | ···············(Last·update: |
| 413 | ··············· | 413 | ···············7.1.2024) |
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| 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
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| 105 | ·········</tr> | 105 | ·········</tr> |
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| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 11 | 11 | ||
| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·K_MATRIX | 14 | ··········o·K_MATRIX |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 376 | ············<td·align="left"> | 376 | ············<td·align="left"> |
| 377 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 377 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 378 | ············<td·align="right"> | 378 | ············<td·align="right"> |
| 379 | ···············(Last·update: | 379 | ···············(Last·update: |
| 380 | ··············· | 380 | ···············7.1.2024) |
| 381 | ··············· | 381 | ··············· |
| 382 | ············</td> | 382 | ············</td> |
| 383 | ·········</tr> | 383 | ·········</tr> |
| 384 | ······</table> | 384 | ······</table> |
| 385 | ···</body> | 385 | ···</body> |
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| 447 | ············<td·align="left"> | 447 | ············<td·align="left"> |
| 448 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 448 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 449 | ············<td·align="right"> | 449 | ············<td·align="right"> |
| 450 | ···············(Last·update: | 450 | ···············(Last·update: |
| 451 | ··············· | 451 | ···············7.1.2024) |
| 452 | ··············· | 452 | ··············· |
| 453 | ············</td> | 453 | ············</td> |
| 454 | ·········</tr> | 454 | ·········</tr> |
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| 456 | ···</body> | 456 | ···</body> |
| 457 | </html> | 457 | </html> |
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| 236 | ·········<tr> | 236 | ·········<tr> |
| 237 | ············<td·align="left"> | 237 | ············<td·align="left"> |
| 238 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 238 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 239 | ············<td·align="right"> | 239 | ············<td·align="right"> |
| 240 | ···············(Last·update: | 240 | ···············(Last·update: |
| 241 | ··············· | 241 | ···············7.1.2024) |
| 242 | ··············· | 242 | ··············· |
| 243 | ············</td> | 243 | ············</td> |
| 244 | ·········</tr> | 244 | ·········</tr> |
| 245 | ······</table> | 245 | ······</table> |
| 246 | ···</body> | 246 | ···</body> |
| 247 | </html> | 247 | </html> |
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| 43 | ··········o·TARGET | 43 | ··········o·TARGET |
| 44 | ···················TARGET {Real} | 44 | ···················TARGET {Real} |
| 45 | ···················the·target·value·for·the·constraint | 45 | ···················the·target·value·for·the·constraint |
| 46 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ···················real. | 47 | ···················real. |
| 48 | ···················Default·value:·0.00000000E+000 | 48 | ···················Default·value:·0.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
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| 746 | ···</body> | 746 | ···</body> |
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| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
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| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 746 | ···</body> | 746 | ···</body> |
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| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
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| 395 | </html> | 395 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 464 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 464 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 465 | ············<td·align="right"> | 465 | ············<td·align="right"> |
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| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 13 | ··········o·COORD_FIT_POINTS | 13 | ··········o·COORD_FIT_POINTS |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ··········o·RESP_CHARGES_TO_FILE | 15 | ··········o·RESP_CHARGES_TO_FILE |
| 16 | ··········o·V_RESP_CUBE | 16 | ··········o·V_RESP_CUBE |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 231 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 231 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 232 | ············<td·align="right"> | 232 | ············<td·align="right"> |
| 233 | ···············(Last·update: | 233 | ···············(Last·update: |
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| 240 | </html> | 240 | </html> |
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| 39 | ··········o·TARGET | 39 | ··········o·TARGET |
| 40 | ···················TARGET {Real} | 40 | ···················TARGET {Real} |
| 41 | ···················the·target·value·for·the·restraint | 41 | ···················the·target·value·for·the·restraint |
| 42 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 42 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 43 | ···················real. | 43 | ···················real. |
| 44 | ···················Default·value:·0.00000000E+000 | 44 | ···················Default·value:·0.00000000E+000 |
| 45 | =============================================================================== | 45 | =============================================================================== |
| 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 295 | ···············(Last·update: | 295 | ···············(Last·update: |
| 296 | ··············· | 296 | ···············7.1.2024) |
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| 355 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 355 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 267 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
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| 463 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 463 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 464 | ············<td·align="right"> | 464 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 477 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 477 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 478 | ············<td·align="right"> | 478 | ············<td·align="right"> |
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| 421 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 104 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 104 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 105 | ············<td·align="right"> | 105 | ············<td·align="right"> |
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| 113 | </html> | 113 | </html> |
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| 16 | ··········o·MOS_MOLDEN | 16 | ··········o·MOS_MOLDEN |
| 17 | ··········o·NTO_ANALYSIS | 17 | ··········o·NTO_ANALYSIS |
| 18 | ··········o·PROGRAM_BANNER | 18 | ··········o·PROGRAM_BANNER |
| 19 | ··········o·RESTART | 19 | ··········o·RESTART |
| 20 | ····*·****·Keywords·**** | 20 | ····*·****·Keywords·**** |
| 21 | ··········o·none | 21 | ··········o·none |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 219 | ············<td·align="left"> | 219 | ············<td·align="left"> |
| 220 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 220 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 221 | ············<td·align="right"> | 221 | ············<td·align="right"> |
| 222 | ···············(Last·update: | 222 | ···············(Last·update: |
| 223 | ··············· | 223 | ···············7.1.2024) |
| 224 | ··············· | 224 | ··············· |
| 225 | ············</td> | 225 | ············</td> |
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| 273 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 273 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 274 | ············<td·align="right"> | 274 | ············<td·align="right"> |
| 275 | ···············(Last·update: | 275 | ···············(Last·update: |
| 276 | ··············· | 276 | ···············7.1.2024) |
| 277 | ··············· | 277 | ··············· |
| 278 | ············</td> | 278 | ············</td> |
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| 281 | ···</body> | 281 | ···</body> |
| 282 | </html> | 282 | </html> |
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| 48 | ··········o·OMEGA | 48 | ··········o·OMEGA |
| 49 | ··················OMEGA {Real} | 49 | ··················OMEGA {Real} |
| 50 | ··················Long-range·parameter | 50 | ··················Long-range·parameter |
| 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 51 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 52 | ··················real. | 52 | ··················real. |
| 53 | ··················Default·value:·2.00000000E-001 | 53 | ··················Default·value:·2.00000000E-001 |
| 54 | =============================================================================== | 54 | =============================================================================== |
| 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 56 | page | 56 | page |
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| 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
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| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
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| 423 | ············<td·align="right"> | 423 | ············<td·align="right"> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
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| 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 430 | ············<td·align="right"> | 430 | ············<td·align="right"> |
| 431 | ···············(Last·update: | 431 | ···············(Last·update: |
| 432 | ··············· | 432 | ···············7.1.2024) |
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| 216 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 216 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 217 | ············<td·align="right"> | 217 | ············<td·align="right"> |
| 218 | ···············(Last·update: | 218 | ···············(Last·update: |
| 219 | ··············· | 219 | ···············7.1.2024) |
| 220 | ··············· | 220 | ··············· |
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| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
| 301 | ···············(Last·update: | 301 | ···············(Last·update: |
| 302 | ··············· | 302 | ···············7.1.2024) |
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| 304 | ············</td> | 304 | ············</td> |
| 305 | ·········</tr> | 305 | ·········</tr> |
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| 149 | ············<td·align="left"> | 149 | ············<td·align="left"> |
| 150 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 150 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 151 | ············<td·align="right"> | 151 | ············<td·align="right"> |
| 152 | ···············(Last·update: | 152 | ···············(Last·update: |
| 153 | ··············· | 153 | ···············7.1.2024) |
| 154 | ··············· | 154 | ··············· |
| 155 | ············</td> | 155 | ············</td> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
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| 749 | ······</table> | 749 | ······</table> |
| 750 | ···</body> | 750 | ···</body> |
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| 380 | ······<hr> | 380 | ······<hr> |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
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| 738 | ······<hr> | 738 | ······<hr> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
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| 749 | ······</table> | 749 | ······</table> |
| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 552 | ······<hr> | 552 | ······<hr> |
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| 554 | ·········<tr> | 554 | ·········<tr> |
| 555 | ············<td·align="left"> | 555 | ············<td·align="left"> |
| 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
| 558 | ···············(Last·update: | 558 | ···············(Last·update: |
| 559 | ··············· | 559 | ···············7.1.2024) |
| 560 | ··············· | 560 | ··············· |
| 561 | ············</td> | 561 | ············</td> |
| 562 | ·········</tr> | 562 | ·········</tr> |
| 563 | ······</table> | 563 | ······</table> |
| 564 | ···</body> | 564 | ···</body> |
| 565 | </html> | 565 | </html> |
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| 738 | ······<hr> | 738 | ······<hr> |
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| 740 | ·········<tr> | 740 | ·········<tr> |
| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
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| 750 | ···</body> | 750 | ···</body> |
| 751 | </html> | 751 | </html> |
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| 421 | ······<hr> | 421 | ······<hr> |
| 422 | ······<table·class="default"·summary="footer"> | 422 | ······<table·class="default"·summary="footer"> |
| 423 | ·········<tr> | 423 | ·········<tr> |
| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
| 429 | ··············· | 429 | ··············· |
| 430 | ············</td> | 430 | ············</td> |
| 431 | ·········</tr> | 431 | ·········</tr> |
| 432 | ······</table> | 432 | ······</table> |
| 433 | ···</body> | 433 | ···</body> |
| 434 | </html> | 434 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 741 | ·········<tr> | 741 | ·········<tr> |
| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
| 747 | ··············· | 747 | ··············· |
| 748 | ············</td> | 748 | ············</td> |
| 749 | ·········</tr> | 749 | ·········</tr> |
| 750 | ······</table> | 750 | ······</table> |
| 751 | ···</body> | 751 | ···</body> |
| 752 | </html> | 752 | </html> |
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| 419 | ·········<tr> | 419 | ·········<tr> |
| 420 | ············<td·align="left"> | 420 | ············<td·align="left"> |
| 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
| 424 | ··············· | 424 | ···············7.1.2024) |
| 425 | ··············· | 425 | ··············· |
| 426 | ············</td> | 426 | ············</td> |
| 427 | ·········</tr> | 427 | ·········</tr> |
| 428 | ······</table> | 428 | ······</table> |
| 429 | ···</body> | 429 | ···</body> |
| 430 | </html> | 430 | </html> |
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| 749 | ············<td·align="left"> | 749 | ············<td·align="left"> |
| 750 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 750 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 751 | ············<td·align="right"> | 751 | ············<td·align="right"> |
| 752 | ···············(Last·update: | 752 | ···············(Last·update: |
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| 755 | ············</td> | 755 | ············</td> |
| 756 | ·········</tr> | 756 | ·········</tr> |
| 757 | ······</table> | 757 | ······</table> |
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| 759 | </html> | 759 | </html> |
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| 464 | ············<td·align="left"> | 464 | ············<td·align="left"> |
| 465 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 465 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 466 | ············<td·align="right"> | 466 | ············<td·align="right"> |
| 467 | ···············(Last·update: | 467 | ···············(Last·update: |
| 468 | ··············· | 468 | ···············7.1.2024) |
| 469 | ··············· | 469 | ··············· |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 391 | ············<td·align="right"> | 391 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 556 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
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| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 678 | ············<td·align="left"> | 678 | ············<td·align="left"> |
| 679 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 679 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 680 | ············<td·align="right"> | 680 | ············<td·align="right"> |
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| 682 | ··············· | 682 | ···············7.1.2024) |
| 683 | ··············· | 683 | ··············· |
| 684 | ············</td> | 684 | ············</td> |
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| 687 | ···</body> | 687 | ···</body> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
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| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
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| 750 | ···</body> | 750 | ···</body> |
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| 532 | ············<td·align="left"> | 532 | ············<td·align="left"> |
| 533 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 533 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 534 | ············<td·align="right"> | 534 | ············<td·align="right"> |
| 535 | ···············(Last·update: | 535 | ···············(Last·update: |
| 536 | ··············· | 536 | ···············7.1.2024) |
| 537 | ··············· | 537 | ··············· |
| 538 | ············</td> | 538 | ············</td> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
| 746 | ··············· | 746 | ··············· |
| 747 | ············</td> | 747 | ············</td> |
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| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
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| 742 | ············<td·align="left"> | 742 | ············<td·align="left"> |
| 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 743 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 744 | ············<td·align="right"> | 744 | ············<td·align="right"> |
| 745 | ···············(Last·update: | 745 | ···············(Last·update: |
| 746 | ··············· | 746 | ···············7.1.2024) |
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| 748 | ············</td> | 748 | ············</td> |
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| 751 | ···</body> | 751 | ···</body> |
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| 420 | ············<td·align="left"> | 420 | ············<td·align="left"> |
| 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
| 424 | ··············· | 424 | ···············7.1.2024) |
| 425 | ··············· | 425 | ··············· |
| 426 | ············</td> | 426 | ············</td> |
| 427 | ·········</tr> | 427 | ·········</tr> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
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| 457 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 457 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 458 | ············<td·align="right"> | 458 | ············<td·align="right"> |
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| 460 | ··············· | 460 | ···············7.1.2024) |
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| 462 | ············</td> | 462 | ············</td> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 293 | ············<td·align="right"> | 293 | ············<td·align="right"> |
| 294 | ···············(Last·update: | 294 | ···············(Last·update: |
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| 264 | ············<td·align="left"> | 264 | ············<td·align="left"> |
| 265 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 265 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 266 | ············<td·align="right"> | 266 | ············<td·align="right"> |
| 267 | ···············(Last·update: | 267 | ···············(Last·update: |
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| 364 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 364 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 365 | ············<td·align="right"> | 365 | ············<td·align="right"> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
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| 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 382 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 383 | ············<td·align="right"> | 383 | ············<td·align="right"> |
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| 921 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 921 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 181 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 181 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 182 | ············<td·align="right"> | 182 | ············<td·align="right"> |
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| 247 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
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| 256 | </html> | 256 | </html> |
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| 43 | ··········o·MIN | 43 | ··········o·MIN |
| 44 | ················MIN {Real} | 44 | ················MIN {Real} |
| 45 | ················Initial·guess·of·lower·bound·for·cutoff. | 45 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ················real. | 47 | ················real. |
| 48 | ················Default·value:·1.00000000E+001 | 48 | ················Default·value:·1.00000000E+001 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
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| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
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| 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
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| 44 | ·······················o···MP2_GPW | 44 | ·······················o···MP2_GPW |
| 45 | ·······························Use·the·GPW·approach·to·MP2. | 45 | ·······························Use·the·GPW·approach·to·MP2. |
| 46 | ·······················o···NONE | 46 | ·······················o···NONE |
| 47 | ·······························Skip·MP2·calculation. | 47 | ·······························Skip·MP2·calculation. |
| 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] | 48 | ···················This·keyword·cites·the·following·references:·[DelBen2012] |
| 49 | ···················[DelBen2013] | 49 | ···················[DelBen2013] |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 432 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
| 435 | ··············· | 435 | ···············7.1.2024) |
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| 503 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 503 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 504 | ············<td·align="right"> | 504 | ············<td·align="right"> |
| 505 | ···············(Last·update: | 505 | ···············(Last·update: |
| 506 | ··············· | 506 | ···············7.1.2024) |
| 507 | ··············· | 507 | ··············· |
| 508 | ············</td> | 508 | ············</td> |
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| 155 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 155 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 156 | ············<td·align="right"> | 156 | ············<td·align="right"> |
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| 1038 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1038 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1039 | ············<td·align="right"> | 1039 | ············<td·align="right"> |
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| 1041 | ··············· | 1041 | ···············7.1.2024) |
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| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
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| 388 | ············<td·align="left"> | 388 | ············<td·align="left"> |
| 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 389 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 390 | ············<td·align="right"> | 390 | ············<td·align="right"> |
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| 392 | ··············· | 392 | ···············7.1.2024) |
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| 394 | ············</td> | 394 | ············</td> |
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| 423 | ············<td·align="left"> | 423 | ············<td·align="left"> |
| 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 424 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 425 | ············<td·align="right"> | 425 | ············<td·align="right"> |
| 426 | ···············(Last·update: | 426 | ···············(Last·update: |
| 427 | ··············· | 427 | ···············7.1.2024) |
| 428 | ··············· | 428 | ··············· |
| 429 | ············</td> | 429 | ············</td> |
| 430 | ·········</tr> | 430 | ·········</tr> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
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| 429 | ·········<tr> | 429 | ·········<tr> |
| 430 | ············<td·align="left"> | 430 | ············<td·align="left"> |
| 431 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 431 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 432 | ············<td·align="right"> | 432 | ············<td·align="right"> |
| 433 | ···············(Last·update: | 433 | ···············(Last·update: |
| 434 | ··············· | 434 | ···············7.1.2024) |
| 435 | ··············· | 435 | ··············· |
| 436 | ············</td> | 436 | ············</td> |
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| 217 | ············<td·align="left"> | 217 | ············<td·align="left"> |
| 218 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 218 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
| 221 | ··············· | 221 | ···············7.1.2024) |
| 222 | ··············· | 222 | ··············· |
| 223 | ············</td> | 223 | ············</td> |
| 224 | ·········</tr> | 224 | ·········</tr> |
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| 227 | </html> | 227 | </html> |
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| 299 | ·········<tr> | 299 | ·········<tr> |
| 300 | ············<td·align="left"> | 300 | ············<td·align="left"> |
| 301 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 301 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 302 | ············<td·align="right"> | 302 | ············<td·align="right"> |
| 303 | ···············(Last·update: | 303 | ···············(Last·update: |
| 304 | ··············· | 304 | ···············7.1.2024) |
| 305 | ··············· | 305 | ··············· |
| 306 | ············</td> | 306 | ············</td> |
| 307 | ·········</tr> | 307 | ·········</tr> |
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| 309 | ···</body> | 309 | ···</body> |
| 310 | </html> | 310 | </html> |
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| 148 | ······<hr> | 148 | ······<hr> |
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| 150 | ·········<tr> | 150 | ·········<tr> |
| 151 | ············<td·align="left"> | 151 | ············<td·align="left"> |
| 152 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 152 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 153 | ············<td·align="right"> | 153 | ············<td·align="right"> |
| 154 | ···············(Last·update: | 154 | ···············(Last·update: |
| 155 | ··············· | 155 | ···············7.1.2024) |
| 156 | ··············· | 156 | ··············· |
| 157 | ············</td> | 157 | ············</td> |
| 158 | ·········</tr> | 158 | ·········</tr> |
| 159 | ······</table> | 159 | ······</table> |
| 160 | ···</body> | 160 | ···</body> |
| 161 | </html> | 161 | </html> |
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| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
| 751 | ············</td> | 751 | ············</td> |
| 752 | ·········</tr> | 752 | ·········</tr> |
| 753 | ······</table> | 753 | ······</table> |
| 754 | ···</body> | 754 | ···</body> |
| 755 | </html> | 755 | </html> |
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| 382 | ······<hr> | 382 | ······<hr> |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
| 393 | ······</table> | 393 | ······</table> |
| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 744 | ·········<tr> | 744 | ·········<tr> |
| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
| 751 | ············</td> | 751 | ············</td> |
| 752 | ·········</tr> | 752 | ·········</tr> |
| 753 | ······</table> | 753 | ······</table> |
| 754 | ···</body> | 754 | ···</body> |
| 755 | </html> | 755 | </html> |
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| 556 | ·········<tr> | 556 | ·········<tr> |
| 557 | ············<td·align="left"> | 557 | ············<td·align="left"> |
| 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 559 | ············<td·align="right"> | 559 | ············<td·align="right"> |
| 560 | ···············(Last·update: | 560 | ···············(Last·update: |
| 561 | ··············· | 561 | ···············7.1.2024) |
| 562 | ··············· | 562 | ··············· |
| 563 | ············</td> | 563 | ············</td> |
| 564 | ·········</tr> | 564 | ·········</tr> |
| 565 | ······</table> | 565 | ······</table> |
| 566 | ···</body> | 566 | ···</body> |
| 567 | </html> | 567 | </html> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
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| 426 | ············<td·align="left"> | 426 | ············<td·align="left"> |
| 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 427 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 428 | ············<td·align="right"> | 428 | ············<td·align="right"> |
| 429 | ···············(Last·update: | 429 | ···············(Last·update: |
| 430 | ··············· | 430 | ···············7.1.2024) |
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| 436 | </html> | 436 | </html> |
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| 93 | ··········o·ORDER | 93 | ··········o·ORDER |
| 94 | ··················ORDER {Integer} | 94 | ··················ORDER {Integer} |
| 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. | 95 | ··················Maximum·order·of·mulitpoles·to·be·calculated. |
| 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 96 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 97 | ··················integer. | 97 | ··················integer. |
| 98 | ··················Default·value:·2 | 98 | ··················Default·value:·2 |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 425 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
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| 754 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 754 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 755 | ············<td·align="right"> | 755 | ············<td·align="right"> |
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| 759 | ············</td> | 759 | ············</td> |
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| 466 | ············<td·align="left"> | 466 | ············<td·align="left"> |
| 467 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 467 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 468 | ············<td·align="right"> | 468 | ············<td·align="right"> |
| 469 | ···············(Last·update: | 469 | ···············(Last·update: |
| 470 | ··············· | 470 | ···············7.1.2024) |
| 471 | ··············· | 471 | ··············· |
| 472 | ············</td> | 472 | ············</td> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
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| 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 392 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 393 | ············<td·align="right"> | 393 | ············<td·align="right"> |
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| 395 | ··············· | 395 | ···············7.1.2024) |
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| 397 | ············</td> | 397 | ············</td> |
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| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
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| 557 | ············<td·align="left"> | 557 | ············<td·align="left"> |
| 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 558 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 559 | ············<td·align="right"> | 559 | ············<td·align="right"> |
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| 562 | ··············· | 562 | ··············· |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
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| 681 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 681 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 682 | ············<td·align="right"> | 682 | ············<td·align="right"> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
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| 535 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 535 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 536 | ············<td·align="right"> | 536 | ············<td·align="right"> |
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| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
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| 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
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| 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 747 | ···············Back·to·the·<a·href="../../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 748 | ············<td·align="right"> | 748 | ············<td·align="right"> |
| 749 | ···············(Last·update: | 749 | ···············(Last·update: |
| 750 | ··············· | 750 | ···············7.1.2024) |
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| 425 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
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| 430 | ············</td> | 430 | ············</td> |
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| 745 | ············<td·align="left"> | 745 | ············<td·align="left"> |
| 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 746 | ···············Back·to·the·<a·href="../../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 747 | ············<td·align="right"> | 747 | ············<td·align="right"> |
| 748 | ···············(Last·update: | 748 | ···············(Last·update: |
| 749 | ··············· | 749 | ···············7.1.2024) |
| 750 | ··············· | 750 | ··············· |
| 751 | ············</td> | 751 | ············</td> |
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| 754 | ···</body> | 754 | ···</body> |
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| 458 | ············<td·align="left"> | 458 | ············<td·align="left"> |
| 459 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 459 | ···············Back·to·the·<a·href="../../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 460 | ············<td·align="right"> | 460 | ············<td·align="right"> |
| 461 | ···············(Last·update: | 461 | ···············(Last·update: |
| 462 | ··············· | 462 | ···············7.1.2024) |
| 463 | ··············· | 463 | ··············· |
| 464 | ············</td> | 464 | ············</td> |
| 465 | ·········</tr> | 465 | ·········</tr> |
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| 467 | ···</body> | 467 | ···</body> |
| 468 | </html> | 468 | </html> |
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| 109 | ······<hr> | 109 | ······<hr> |
| 110 | ······<table·class="default"·summary="footer"> | 110 | ······<table·class="default"·summary="footer"> |
| 111 | ·········<tr> | 111 | ·········<tr> |
| 112 | ············<td·align="left"> | 112 | ············<td·align="left"> |
| 113 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 113 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 114 | ············<td·align="right"> | 114 | ············<td·align="right"> |
| 115 | ···············(Last·update: | 115 | ···············(Last·update: |
| 116 | ··············· | 116 | ···············7.1.2024) |
| 117 | ··············· | 117 | ··············· |
| 118 | ············</td> | 118 | ············</td> |
| 119 | ·········</tr> | 119 | ·········</tr> |
| 120 | ······</table> | 120 | ······</table> |
| 121 | ···</body> | 121 | ···</body> |
| 122 | </html> | 122 | </html> |
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| 21 | ··········o·WANNIER_CENTERS | 21 | ··········o·WANNIER_CENTERS |
| 22 | ··········o·WANNIER_CUBES | 22 | ··········o·WANNIER_CUBES |
| 23 | ··········o·WANNIER_SPREADS | 23 | ··········o·WANNIER_SPREADS |
| 24 | ··········o·WANNIER_STATES | 24 | ··········o·WANNIER_STATES |
| 25 | ····*·****·Keywords·**** | 25 | ····*·****·Keywords·**** |
| 26 | ··········o·none | 26 | ··········o·none |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1003 | ············<td·align="left"> | 1003 | ············<td·align="left"> |
| 1004 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1004 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1005 | ············<td·align="right"> | 1005 | ············<td·align="right"> |
| 1006 | ···············(Last·update: | 1006 | ···············(Last·update: |
| 1007 | ··············· | 1007 | ···············7.1.2024) |
| 1008 | ··············· | 1008 | ··············· |
| 1009 | ············</td> | 1009 | ············</td> |
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| 1011 | ······</table> | 1011 | ······</table> |
| 1012 | ···</body> | 1012 | ···</body> |
| 1013 | </html> | 1013 | </html> |
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| 741 | ············<td·align="left"> | 741 | ············<td·align="left"> |
| 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 742 | ···············Back·to·the·<a·href="../../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 743 | ············<td·align="right"> | 743 | ············<td·align="right"> |
| 744 | ···············(Last·update: | 744 | ···············(Last·update: |
| 745 | ··············· | 745 | ···············7.1.2024) |
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| 747 | ············</td> | 747 | ············</td> |
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| 750 | ···</body> | 750 | ···</body> |
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| 389 | ············<td·align="left"> | 389 | ············<td·align="left"> |
| 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 390 | ···············Back·to·the·<a·href="../../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 391 | ············<td·align="right"> | 391 | ············<td·align="right"> |
| 392 | ···············(Last·update: | 392 | ···············(Last·update: |
| 393 | ··············· | 393 | ···············7.1.2024) |
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| 395 | ············</td> | 395 | ············</td> |
| 396 | ·········</tr> | 396 | ·········</tr> |
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| 398 | ···</body> | 398 | ···</body> |
| 399 | </html> | 399 | </html> |
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| 925 | ············<td·align="left"> | 925 | ············<td·align="left"> |
| 926 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 926 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 927 | ············<td·align="right"> | 927 | ············<td·align="right"> |
| 928 | ···············(Last·update: | 928 | ···············(Last·update: |
| 929 | ··············· | 929 | ···············7.1.2024) |
| 930 | ··············· | 930 | ··············· |
| 931 | ············</td> | 931 | ············</td> |
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| 933 | ······</table> | 933 | ······</table> |
| 934 | ···</body> | 934 | ···</body> |
| 935 | </html> | 935 | </html> |
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| 292 | ·········<tr> | 292 | ·········<tr> |
| 293 | ············<td·align="left"> | 293 | ············<td·align="left"> |
| 294 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 294 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 295 | ············<td·align="right"> | 295 | ············<td·align="right"> |
| 296 | ···············(Last·update: | 296 | ···············(Last·update: |
| 297 | ··············· | 297 | ···············7.1.2024) |
| 298 | ··············· | 298 | ··············· |
| 299 | ············</td> | 299 | ············</td> |
| 300 | ·········</tr> | 300 | ·········</tr> |
| 301 | ······</table> | 301 | ······</table> |
| 302 | ···</body> | 302 | ···</body> |
| 303 | </html> | 303 | </html> |
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| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 110 | ·········<tr> | 110 | ·········<tr> |
| 111 | ············<td·align="left"> | 111 | ············<td·align="left"> |
| 112 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 112 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 113 | ············<td·align="right"> | 113 | ············<td·align="right"> |
| 114 | ···············(Last·update: | 114 | ···············(Last·update: |
| 115 | ··············· | 115 | ···············7.1.2024) |
| 116 | ··············· | 116 | ··············· |
| 117 | ············</td> | 117 | ············</td> |
| 118 | ·········</tr> | 118 | ·········</tr> |
| 119 | ······</table> | 119 | ······</table> |
| 120 | ···</body> | 120 | ···</body> |
| 121 | </html> | 121 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] | 13 | ····*·This·section·cites·the·following·reference:·[Bates2013] |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 518 | ·········<tr> | 518 | ·········<tr> |
| 519 | ············<td·align="left"> | 519 | ············<td·align="left"> |
| 520 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 520 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 521 | ············<td·align="right"> | 521 | ············<td·align="right"> |
| 522 | ···············(Last·update: | 522 | ···············(Last·update: |
| 523 | ··············· | 523 | ···············7.1.2024) |
| 524 | ··············· | 524 | ··············· |
| 525 | ············</td> | 525 | ············</td> |
| 526 | ·········</tr> | 526 | ·········</tr> |
| 527 | ······</table> | 527 | ······</table> |
| 528 | ···</body> | 528 | ···</body> |
| 529 | </html> | 529 | </html> |
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| 241 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 241 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 242 | ············<td·align="right"> | 242 | ············<td·align="right"> |
| 243 | ···············(Last·update: | 243 | ···············(Last·update: |
| 244 | ··············· | 244 | ···············7.1.2024) |
| 245 | ··············· | 245 | ··············· |
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| 279 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 279 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 280 | ············<td·align="right"> | 280 | ············<td·align="right"> |
| 281 | ···············(Last·update: | 281 | ···············(Last·update: |
| 282 | ··············· | 282 | ···············7.1.2024) |
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| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
| 228 | ··············· | 228 | ···············7.1.2024) |
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| 230 | ············</td> | 230 | ············</td> |
| 231 | ·········</tr> | 231 | ·········</tr> |
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| 233 | ···</body> | 233 | ···</body> |
| 234 | </html> | 234 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
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| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 310 | ············<td·align="left"> | 310 | ············<td·align="left"> |
| 311 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 311 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 312 | ············<td·align="right"> | 312 | ············<td·align="right"> |
| 313 | ···············(Last·update: | 313 | ···············(Last·update: |
| 314 | ··············· | 314 | ···············7.1.2024) |
| 315 | ··············· | 315 | ··············· |
| 316 | ············</td> | 316 | ············</td> |
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| 261 | ············<td·align="left"> | 261 | ············<td·align="left"> |
| 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 262 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 263 | ············<td·align="right"> | 263 | ············<td·align="right"> |
| 264 | ···············(Last·update: | 264 | ···············(Last·update: |
| 265 | ··············· | 265 | ···············7.1.2024) |
| 266 | ··············· | 266 | ··············· |
| 267 | ············</td> | 267 | ············</td> |
| 268 | ·········</tr> | 268 | ·········</tr> |
| 269 | ······</table> | 269 | ······</table> |
| 270 | ···</body> | 270 | ···</body> |
| 271 | </html> | 271 | </html> |
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| 45 | ··········o·SCALE_X | 45 | ··········o·SCALE_X |
| 46 | ····················SCALE_X {Real} | 46 | ····················SCALE_X {Real} |
| 47 | ····················scales·the·exchange·part·of·the·functional | 47 | ····················scales·the·exchange·part·of·the·functional |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·real. | 49 | ····················one·real. |
| 50 | ····················Default·value:·1.00000000E+000 | 50 | ····················Default·value:·1.00000000E+000 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_X | 27 | ··········o·SCALE_X |
| 28 | ····················SCALE_X {Real} | 28 | ····················SCALE_X {Real} |
| 29 | ····················scales·the·exchange·part·of·the·functional | 29 | ····················scales·the·exchange·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
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| 257 | ············<td·align="left"> | 257 | ············<td·align="left"> |
| 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
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| 262 | ··············· | 262 | ··············· |
| 263 | ············</td> | 263 | ············</td> |
| 264 | ·········</tr> | 264 | ·········</tr> |
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| 266 | ···</body> | 266 | ···</body> |
| 267 | </html> | 267 | </html> |
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| 41 | ··········o·SCALE_X | 41 | ··········o·SCALE_X |
| 42 | ····················SCALE_X {Real} | 42 | ····················SCALE_X {Real} |
| 43 | ····················scales·the·exchange·part·of·the·functional | 43 | ····················scales·the·exchange·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 229 | ·········<tr> | 229 | ·········<tr> |
| 230 | ············<td·align="left"> | 230 | ············<td·align="left"> |
| 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 231 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 232 | ············<td·align="right"> | 232 | ············<td·align="right"> |
| 233 | ···············(Last·update: | 233 | ···············(Last·update: |
| 234 | ··············· | 234 | ···············7.1.2024) |
| 235 | ··············· | 235 | ··············· |
| 236 | ············</td> | 236 | ············</td> |
| 237 | ·········</tr> | 237 | ·········</tr> |
| 238 | ······</table> | 238 | ······</table> |
| 239 | ···</body> | 239 | ···</body> |
| 240 | </html> | 240 | </html> |
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| 236 | ······<hr> | 236 | ······<hr> |
| 237 | ······<table·class="default"·summary="footer"> | 237 | ······<table·class="default"·summary="footer"> |
| 238 | ·········<tr> | 238 | ·········<tr> |
| 239 | ············<td·align="left"> | 239 | ············<td·align="left"> |
| 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 240 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 241 | ············<td·align="right"> | 241 | ············<td·align="right"> |
| 242 | ···············(Last·update: | 242 | ···············(Last·update: |
| 243 | ··············· | 243 | ···············7.1.2024) |
| 244 | ··············· | 244 | ··············· |
| 245 | ············</td> | 245 | ············</td> |
| 246 | ·········</tr> | 246 | ·········</tr> |
| 247 | ······</table> | 247 | ······</table> |
| 248 | ···</body> | 248 | ···</body> |
| 249 | </html> | 249 | </html> |
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| 253 | ······<hr> | 253 | ······<hr> |
| 254 | ······<table·class="default"·summary="footer"> | 254 | ······<table·class="default"·summary="footer"> |
| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 219 | ······<hr> | 219 | ······<hr> |
| 220 | ······<table·class="default"·summary="footer"> | 220 | ······<table·class="default"·summary="footer"> |
| 221 | ·········<tr> | 221 | ·········<tr> |
| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 253 | ······<hr> | 253 | ······<hr> |
| 254 | ······<table·class="default"·summary="footer"> | 254 | ······<table·class="default"·summary="footer"> |
| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 44 | ··········o·SCALE | 44 | ··········o·SCALE |
| 45 | ··················SCALE {Real} | 45 | ··················SCALE {Real} |
| 46 | ··················scaling·factors·for·the·functional | 46 | ··················scaling·factors·for·the·functional |
| 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 47 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 48 | ··················real. | 48 | ··················real. |
| 49 | ··················Default·value:·1.00000000E+000 | 49 | ··················Default·value:·1.00000000E+000 |
| 50 | =============================================================================== | 50 | =============================================================================== |
| 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 51 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 52 | page | 52 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·SCALE_C | 27 | ··········o·SCALE_C |
| 28 | ····················SCALE_C {Real} | 28 | ····················SCALE_C {Real} |
| 29 | ····················scales·the·correlation·part·of·the·functional | 29 | ····················scales·the·correlation·part·of·the·functional |
| 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ····················one·real. | 31 | ····················one·real. |
| 32 | ····················Default·value:·1.00000000E+000 | 32 | ····················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 186 | ······<hr> | 186 | ······<hr> |
| 187 | ······<table·class="default"·summary="footer"> | 187 | ······<table·class="default"·summary="footer"> |
| 188 | ·········<tr> | 188 | ·········<tr> |
| 189 | ············<td·align="left"> | 189 | ············<td·align="left"> |
| 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 190 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 191 | ············<td·align="right"> | 191 | ············<td·align="right"> |
| 192 | ···············(Last·update: | 192 | ···············(Last·update: |
| 193 | ··············· | 193 | ···············7.1.2024) |
| 194 | ··············· | 194 | ··············· |
| 195 | ············</td> | 195 | ············</td> |
| 196 | ·········</tr> | 196 | ·········</tr> |
| 197 | ······</table> | 197 | ······</table> |
| 198 | ···</body> | 198 | ···</body> |
| 199 | </html> | 199 | </html> |
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| 27 | ··········o·LAMBDA | 27 | ··········o·LAMBDA |
| 28 | ···················LAMBDA {Real} | 28 | ···················LAMBDA {Real} |
| 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. | 29 | ···················Defines·the·parameter·of·the·adiabatic·curve. |
| 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 30 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 31 | ···················real. | 31 | ···················real. |
| 32 | ···················Default·value:·1.00000000E+000 | 32 | ···················Default·value:·1.00000000E+000 |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 283 | ······<hr> | 283 | ······<hr> |
| 284 | ······<table·class="default"·summary="footer"> | 284 | ······<table·class="default"·summary="footer"> |
| 285 | ·········<tr> | 285 | ·········<tr> |
| 286 | ············<td·align="left"> | 286 | ············<td·align="left"> |
| 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 288 | ············<td·align="right"> | 288 | ············<td·align="right"> |
| 289 | ···············(Last·update: | 289 | ···············(Last·update: |
| 290 | ··············· | 290 | ···············7.1.2024) |
| 291 | ··············· | 291 | ··············· |
| 292 | ············</td> | 292 | ············</td> |
| 293 | ·········</tr> | 293 | ·········</tr> |
| 294 | ······</table> | 294 | ······</table> |
| 295 | ···</body> | 295 | ···</body> |
| 296 | </html> | 296 | </html> |
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| 47 | ··········o·SCALE_X | 47 | ··········o·SCALE_X |
| 48 | ····················SCALE_X {Real} | 48 | ····················SCALE_X {Real} |
| 49 | ····················scales·the·exchange·part·of·the·functional | 49 | ····················scales·the·exchange·part·of·the·functional |
| 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 50 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 51 | ····················one·real. | 51 | ····················one·real. |
| 52 | ····················Default·value:·1.00000000E+000 | 52 | ····················Default·value:·1.00000000E+000 |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 178 | ······<hr> | 178 | ······<hr> |
| 179 | ······<table·class="default"·summary="footer"> | 179 | ······<table·class="default"·summary="footer"> |
| 180 | ·········<tr> | 180 | ·········<tr> |
| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
| 189 | ······</table> | 189 | ······</table> |
| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 26 | ··········o·SCALE_C | 26 | ··········o·SCALE_C |
| 27 | ····················SCALE_C {Real} | 27 | ····················SCALE_C {Real} |
| 28 | ····················scales·the·correlation·part·of·the·functional | 28 | ····················scales·the·correlation·part·of·the·functional |
| 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 29 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 30 | ····················one·real. | 30 | ····················one·real. |
| 31 | ····················Default·value:·1.00000000E+000 | 31 | ····················Default·value:·1.00000000E+000 |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 149 | ······<hr> | 149 | ······<hr> |
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| 151 | ·········<tr> | 151 | ·········<tr> |
| 152 | ············<td·align="left"> | 152 | ············<td·align="left"> |
| 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 153 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 154 | ············<td·align="right"> | 154 | ············<td·align="right"> |
| 155 | ···············(Last·update: | 155 | ···············(Last·update: |
| 156 | ··············· | 156 | ···············7.1.2024) |
| 157 | ··············· | 157 | ··············· |
| 158 | ············</td> | 158 | ············</td> |
| 159 | ·········</tr> | 159 | ·········</tr> |
| 160 | ······</table> | 160 | ······</table> |
| 161 | ···</body> | 161 | ···</body> |
| 162 | </html> | 162 | </html> |
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| 288 | ······<hr> | 288 | ······<hr> |
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| 290 | ·········<tr> | 290 | ·········<tr> |
| 291 | ············<td·align="left"> | 291 | ············<td·align="left"> |
| 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 292 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 293 | ············<td·align="right"> | 293 | ············<td·align="right"> |
| 294 | ···············(Last·update: | 294 | ···············(Last·update: |
| 295 | ··············· | 295 | ···············7.1.2024) |
| 296 | ··············· | 296 | ··············· |
| 297 | ············</td> | 297 | ············</td> |
| 298 | ·········</tr> | 298 | ·········</tr> |
| 299 | ······</table> | 299 | ······</table> |
| 300 | ···</body> | 300 | ···</body> |
| 301 | </html> | 301 | </html> |
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| 53 | ··········o·SCALE_X | 53 | ··········o·SCALE_X |
| 54 | ····················SCALE_X {Real} | 54 | ····················SCALE_X {Real} |
| 55 | ····················scales·the·exchange·part·of·the·functional | 55 | ····················scales·the·exchange·part·of·the·functional |
| 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ····················one·real. | 57 | ····················one·real. |
| 58 | ····················Default·value:·1.00000000E+000 | 58 | ····················Default·value:·1.00000000E+000 |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 219 | ······<hr> | 219 | ······<hr> |
| 220 | ······<table·class="default"·summary="footer"> | 220 | ······<table·class="default"·summary="footer"> |
| 221 | ·········<tr> | 221 | ·········<tr> |
| 222 | ············<td·align="left"> | 222 | ············<td·align="left"> |
| 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 223 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 224 | ············<td·align="right"> | 224 | ············<td·align="right"> |
| 225 | ···············(Last·update: | 225 | ···············(Last·update: |
| 226 | ··············· | 226 | ···············7.1.2024) |
| 227 | ··············· | 227 | ··············· |
| 228 | ············</td> | 228 | ············</td> |
| 229 | ·········</tr> | 229 | ·········</tr> |
| 230 | ······</table> | 230 | ······</table> |
| 231 | ···</body> | 231 | ···</body> |
| 232 | </html> | 232 | </html> |
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| 34 | ··········o·SCALE_X | 34 | ··········o·SCALE_X |
| 35 | ····················SCALE_X {Real} | 35 | ····················SCALE_X {Real} |
| 36 | ····················scales·the·exchange·part·of·the·functional | 36 | ····················scales·the·exchange·part·of·the·functional |
| 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 37 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 38 | ····················one·real. | 38 | ····················one·real. |
| 39 | ····················Default·value:·1.00000000E+000 | 39 | ····················Default·value:·1.00000000E+000 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 246 | ······<hr> | 246 | ······<hr> |
| 247 | ······<table·class="default"·summary="footer"> | 247 | ······<table·class="default"·summary="footer"> |
| 248 | ·········<tr> | 248 | ·········<tr> |
| 249 | ············<td·align="left"> | 249 | ············<td·align="left"> |
| 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 250 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 251 | ············<td·align="right"> | 251 | ············<td·align="right"> |
| 252 | ···············(Last·update: | 252 | ···············(Last·update: |
| 253 | ··············· | 253 | ···············7.1.2024) |
| 254 | ··············· | 254 | ··············· |
| 255 | ············</td> | 255 | ············</td> |
| 256 | ·········</tr> | 256 | ·········</tr> |
| 257 | ······</table> | 257 | ······</table> |
| 258 | ···</body> | 258 | ···</body> |
| 259 | </html> | 259 | </html> |
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| 40 | ··········o·SCALE | 40 | ··········o·SCALE |
| 41 | ··················SCALE {Real} | 41 | ··················SCALE {Real} |
| 42 | ··················Scaling·of·the·energy·functional | 42 | ··················Scaling·of·the·energy·functional |
| 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 43 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 44 | ··················real. | 44 | ··················real. |
| 45 | ··················Default·value:·1.00000000E+000 | 45 | ··················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 256 | ······<hr> | 256 | ······<hr> |
| 257 | ······<table·class="default"·summary="footer"> | 257 | ······<table·class="default"·summary="footer"> |
| 258 | ·········<tr> | 258 | ·········<tr> |
| 259 | ············<td·align="left"> | 259 | ············<td·align="left"> |
| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
| 266 | ·········</tr> | 266 | ·········</tr> |
| 267 | ······</table> | 267 | ······</table> |
| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 41 | ··········o·SCALE_C | 41 | ··········o·SCALE_C |
| 42 | ····················SCALE_C {Real} | 42 | ····················SCALE_C {Real} |
| 43 | ····················scales·the·correlation·part·of·the·functional | 43 | ····················scales·the·correlation·part·of·the·functional |
| 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 44 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 45 | ····················one·real. | 45 | ····················one·real. |
| 46 | ····················Default·value:·1.00000000E+000 | 46 | ····················Default·value:·1.00000000E+000 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 326 | ······<hr> | 326 | ······<hr> |
| 327 | ······<table·class="default"·summary="footer"> | 327 | ······<table·class="default"·summary="footer"> |
| 328 | ·········<tr> | 328 | ·········<tr> |
| 329 | ············<td·align="left"> | 329 | ············<td·align="left"> |
| 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 330 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 331 | ············<td·align="right"> | 331 | ············<td·align="right"> |
| 332 | ···············(Last·update: | 332 | ···············(Last·update: |
| 333 | ··············· | 333 | ···············7.1.2024) |
| 334 | ··············· | 334 | ··············· |
| 335 | ············</td> | 335 | ············</td> |
| 336 | ·········</tr> | 336 | ·········</tr> |
| 337 | ······</table> | 337 | ······</table> |
| 338 | ···</body> | 338 | ···</body> |
| 339 | </html> | 339 | </html> |
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| 56 | ··········o·SCALE_X | 56 | ··········o·SCALE_X |
| 57 | ····················SCALE_X {Real} | 57 | ····················SCALE_X {Real} |
| 58 | ····················scales·the·exchange·part·of·the·functional | 58 | ····················scales·the·exchange·part·of·the·functional |
| 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 59 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 60 | ····················one·real. | 60 | ····················one·real. |
| 61 | ····················Default·value:·1.00000000E+000 | 61 | ····················Default·value:·1.00000000E+000 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 141 | ······<hr> | 141 | ······<hr> |
| 142 | ······<table·class="default"·summary="footer"> | 142 | ······<table·class="default"·summary="footer"> |
| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 141 | ······<hr> | 141 | ······<hr> |
| 142 | ······<table·class="default"·summary="footer"> | 142 | ······<table·class="default"·summary="footer"> |
| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 223 | ·········<tr> | 223 | ·········<tr> |
| 224 | ············<td·align="left"> | 224 | ············<td·align="left"> |
| 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 225 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 226 | ············<td·align="right"> | 226 | ············<td·align="right"> |
| 227 | ···············(Last·update: | 227 | ···············(Last·update: |
| 228 | ··············· | 228 | ···············7.1.2024) |
| 229 | ··············· | 229 | ··············· |
| 230 | ············</td> | 230 | ············</td> |
| 231 | ·········</tr> | 231 | ·········</tr> |
| 232 | ······</table> | 232 | ······</table> |
| 233 | ···</body> | 233 | ···</body> |
| 234 | </html> | 234 | </html> |
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| 35 | ··········o·SCALE_X | 35 | ··········o·SCALE_X |
| 36 | ····················SCALE_X {Real} | 36 | ····················SCALE_X {Real} |
| 37 | ····················scales·the·exchange·part·of·the·functional | 37 | ····················scales·the·exchange·part·of·the·functional |
| 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 38 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 39 | ····················one·real. | 39 | ····················one·real. |
| 40 | ····················Default·value:·1.00000000E+000 | 40 | ····················Default·value:·1.00000000E+000 |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 243 | ······<hr> | 243 | ······<hr> |
| 244 | ······<table·class="default"·summary="footer"> | 244 | ······<table·class="default"·summary="footer"> |
| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 43 | ··········o·SCALE_C | 43 | ··········o·SCALE_C |
| 44 | ····················SCALE_C {Real} | 44 | ····················SCALE_C {Real} |
| 45 | ····················scales·the·correlation·part·of·the·functional | 45 | ····················scales·the·correlation·part·of·the·functional |
| 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 46 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 47 | ····················one·real. | 47 | ····················one·real. |
| 48 | ····················Default·value:·1.00000000E+000 | 48 | ····················Default·value:·1.00000000E+000 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 213 | ······<hr> | 213 | ······<hr> |
| 214 | ······<table·class="default"·summary="footer"> | 214 | ······<table·class="default"·summary="footer"> |
| 215 | ·········<tr> | 215 | ·········<tr> |
| 216 | ············<td·align="left"> | 216 | ············<td·align="left"> |
| 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
| 221 | ··············· | 221 | ··············· |
| 222 | ············</td> | 222 | ············</td> |
| 223 | ·········</tr> | 223 | ·········</tr> |
| 224 | ······</table> | 224 | ······</table> |
| 225 | ···</body> | 225 | ···</body> |
| 226 | </html> | 226 | </html> |
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| 34 | ···············XA {Real} | 34 | ···············XA {Real} |
| 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, | 35 | ···············Value·of·the·xa·parameter·(this·does·not·change·the·exponent, |
| 36 | ···············just·the·mixing) | 36 | ···············just·the·mixing) |
| 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 37 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 38 | ···············real. | 38 | ···············real. |
| 39 | ···············Default·value:·6.66666667E-001 | 39 | ···············Default·value:·6.66666667E-001 |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 260 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 261 | ············<td·align="right"> | 261 | ············<td·align="right"> |
| 262 | ···············(Last·update: | 262 | ···············(Last·update: |
| 263 | ··············· | 263 | ···············7.1.2024) |
| 264 | ··············· | 264 | ··············· |
| 265 | ············</td> | 265 | ············</td> |
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| 268 | ···</body> | 268 | ···</body> |
| 269 | </html> | 269 | </html> |
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| 282 | ············<td·align="left"> | 282 | ············<td·align="left"> |
| 283 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 283 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 284 | ············<td·align="right"> | 284 | ············<td·align="right"> |
| 285 | ···············(Last·update: | 285 | ···············(Last·update: |
| 286 | ··············· | 286 | ···············7.1.2024) |
| 287 | ··············· | 287 | ··············· |
| 288 | ············</td> | 288 | ············</td> |
| 289 | ·········</tr> | 289 | ·········</tr> |
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| 291 | ···</body> | 291 | ···</body> |
| 292 | </html> | 292 | </html> |
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| 366 | ·········<tr> | 366 | ·········<tr> |
| 367 | ············<td·align="left"> | 367 | ············<td·align="left"> |
| 368 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 368 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 369 | ············<td·align="right"> | 369 | ············<td·align="right"> |
| 370 | ···············(Last·update: | 370 | ···············(Last·update: |
| 371 | ··············· | 371 | ···············7.1.2024) |
| 372 | ··············· | 372 | ··············· |
| 373 | ············</td> | 373 | ············</td> |
| 374 | ·········</tr> | 374 | ·········</tr> |
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| 376 | ···</body> | 376 | ···</body> |
| 377 | </html> | 377 | </html> |
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| 208 | ············<td·align="left"> | 208 | ············<td·align="left"> |
| 209 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 209 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 210 | ············<td·align="right"> | 210 | ············<td·align="right"> |
| 211 | ···············(Last·update: | 211 | ···············(Last·update: |
| 212 | ··············· | 212 | ···············7.1.2024) |
| 213 | ··············· | 213 | ··············· |
| 214 | ············</td> | 214 | ············</td> |
| 215 | ·········</tr> | 215 | ·········</tr> |
| 216 | ······</table> | 216 | ······</table> |
| 217 | ···</body> | 217 | ···</body> |
| 218 | </html> | 218 | </html> |
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| 32 | ··········o·K_RHO | 32 | ··········o·K_RHO |
| 33 | ··················K_RHO {Real} | 33 | ··················K_RHO {Real} |
| 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). | 34 | ··················Value·of·the·K_rho·parameter·(default·=·0.42). |
| 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ··················real. | 36 | ··················real. |
| 37 | ··················Default·value:·4.20000000E-001 | 37 | ··················Default·value:·4.20000000E-001 |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 184 | ·········<tr> | 184 | ·········<tr> |
| 185 | ············<td·align="left"> | 185 | ············<td·align="left"> |
| 186 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 186 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 187 | ············<td·align="right"> | 187 | ············<td·align="right"> |
| 188 | ···············(Last·update: | 188 | ···············(Last·update: |
| 189 | ··············· | 189 | ···············7.1.2024) |
| 190 | ··············· | 190 | ··············· |
| 191 | ············</td> | 191 | ············</td> |
| 192 | ·········</tr> | 192 | ·········</tr> |
| 193 | ······</table> | 193 | ······</table> |
| 194 | ···</body> | 194 | ···</body> |
| 195 | </html> | 195 | </html> |
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| 32 | ·······················o···SOE | 32 | ·······················o···SOE |
| 33 | ·······························Without·description,·yet. | 33 | ·······························Without·description,·yet. |
| 34 | ·······················o···SUM_EIGENVALUES | 34 | ·······················o···SUM_EIGENVALUES |
| 35 | ·······························Without·description,·yet. | 35 | ·······························Without·description,·yet. |
| 36 | ·······················o···XC_FUNCTIONAL | 36 | ·······················o···XC_FUNCTIONAL |
| 37 | ·······························Without·description,·yet. | 37 | ·······························Without·description,·yet. |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 394 | ·········<tr> | 394 | ·········<tr> |
| 395 | ············<td·align="left"> | 395 | ············<td·align="left"> |
| 396 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 396 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 397 | ············<td·align="right"> | 397 | ············<td·align="right"> |
| 398 | ···············(Last·update: | 398 | ···············(Last·update: |
| 399 | ··············· | 399 | ···············7.1.2024) |
| 400 | ··············· | 400 | ··············· |
| 401 | ············</td> | 401 | ············</td> |
| 402 | ·········</tr> | 402 | ·········</tr> |
| 403 | ······</table> | 403 | ······</table> |
| 404 | ···</body> | 404 | ···</body> |
| 405 | </html> | 405 | </html> |
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| 783 | ············<td·align="left"> | 783 | ············<td·align="left"> |
| 784 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 784 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 785 | ············<td·align="right"> | 785 | ············<td·align="right"> |
| 786 | ···············(Last·update: | 786 | ···············(Last·update: |
| 787 | ··············· | 787 | ···············7.1.2024) |
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| 789 | ············</td> | 789 | ············</td> |
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| 792 | ···</body> | 792 | ···</body> |
| 793 | </html> | 793 | </html> |
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| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 15 | ··········o·FIT_CHARGE | 15 | ··········o·FIT_CHARGE |
| 16 | ··········o·LINRES | 16 | ··········o·LINRES |
| 17 | ··········o·RESP | 17 | ··········o·RESP |
| 18 | ··········o·TDDFPT | 18 | ··········o·TDDFPT |
| 19 | ····*·****·Keywords·**** | 19 | ····*·****·Keywords·**** |
| 20 | ··········o·none | 20 | ··········o·none |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 23 | page | 23 | page |
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| 97 | ·········<tr> | 97 | ·········<tr> |
| 98 | ············<td·align="left"> | 98 | ············<td·align="left"> |
| 99 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
| 106 | ······</table> | 106 | ······</table> |
| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·PW_DFT | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·PW_DFT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·none | 13 | ··········o·none |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 647 | ·········<tr> | 647 | ·········<tr> |
| 648 | ············<td·align="left"> | 648 | ············<td·align="left"> |
| 649 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 649 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 650 | ············<td·align="right"> | 650 | ············<td·align="right"> |
| 651 | ···············(Last·update: | 651 | ···············(Last·update: |
| 652 | ··············· | 652 | ···············7.1.2024) |
| 653 | ··············· | 653 | ··············· |
| 654 | ············</td> | 654 | ············</td> |
| 655 | ·········</tr> | 655 | ·········</tr> |
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| 657 | ···</body> | 657 | ···</body> |
| 658 | </html> | 658 | </html> |
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| 643 | ············<td·align="left"> | 643 | ············<td·align="left"> |
| 644 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 644 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 645 | ············<td·align="right"> | 645 | ············<td·align="right"> |
| 646 | ···············(Last·update: | 646 | ···············(Last·update: |
| 647 | ··············· | 647 | ···············7.1.2024) |
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| 650 | ·········</tr> | 650 | ·········</tr> |
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| 652 | ···</body> | 652 | ···</body> |
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| 396 | ·········<tr> | 396 | ·········<tr> |
| 397 | ············<td·align="left"> | 397 | ············<td·align="left"> |
| 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 399 | ············<td·align="right"> | 399 | ············<td·align="right"> |
| 400 | ···············(Last·update: | 400 | ···············(Last·update: |
| 401 | ··············· | 401 | ···············7.1.2024) |
| 402 | ··············· | 402 | ··············· |
| 403 | ············</td> | 403 | ············</td> |
| 404 | ·········</tr> | 404 | ·········</tr> |
| 405 | ······</table> | 405 | ······</table> |
| 406 | ···</body> | 406 | ···</body> |
| 407 | </html> | 407 | </html> |
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| 78 | ···················Default_unit:[internal_cp2k] | 78 | ···················Default_unit:[internal_cp2k] |
| 79 | ··········o·VARIABLES | 79 | ··········o·VARIABLES |
| 80 | ······················VARIABLES {Word} ... | 80 | ······················VARIABLES {Word} ... |
| 81 | ······················Defines·the·variable·of·the·functional·form. | 81 | ······················Defines·the·variable·of·the·functional·form. |
| 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 83 | ······················words. | 83 | ······················words. |
| 84 | =============================================================================== | 84 | =============================================================================== |
| 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 86 | page | 86 | page |
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| 402 | ······<hr> | 402 | ······<hr> |
| 403 | ······<table·class="default"·summary="footer"> | 403 | ······<table·class="default"·summary="footer"> |
| 404 | ·········<tr> | 404 | ·········<tr> |
| 405 | ············<td·align="left"> | 405 | ············<td·align="left"> |
| 406 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 406 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 407 | ············<td·align="right"> | 407 | ············<td·align="right"> |
| 408 | ···············(Last·update: | 408 | ···············(Last·update: |
| 409 | ··············· | 409 | ···············7.1.2024) |
| 410 | ··············· | 410 | ··············· |
| 411 | ············</td> | 411 | ············</td> |
| 412 | ·········</tr> | 412 | ·········</tr> |
| 413 | ······</table> | 413 | ······</table> |
| 414 | ···</body> | 414 | ···</body> |
| 415 | </html> | 415 | </html> |
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| 76 | ··········o·VR0 | 76 | ··········o·VR0 |
| 77 | ················VR0 {Real} | 77 | ················VR0 {Real} |
| 78 | ················Defines·the·VR0·parameter·of·the·Goodwin·potential | 78 | ················Defines·the·VR0·parameter·of·the·Goodwin·potential |
| 79 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 79 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 80 | ················real. | 80 | ················real. |
| 81 | ················Default_unit:[K_e] | 81 | ················Default_unit:[K_e] |
| 82 | =============================================================================== | 82 | =============================================================================== |
| 83 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 83 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 84 | page | 84 | page |
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| 309 | ······<hr> | 309 | ······<hr> |
| 310 | ······<table·class="default"·summary="footer"> | 310 | ······<table·class="default"·summary="footer"> |
| 311 | ·········<tr> | 311 | ·········<tr> |
| 312 | ············<td·align="left"> | 312 | ············<td·align="left"> |
| 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
| 315 | ···············(Last·update: | 315 | ···············(Last·update: |
| 316 | ··············· | 316 | ···············7.1.2024) |
| 317 | ··············· | 317 | ··············· |
| 318 | ············</td> | 318 | ············</td> |
| 319 | ·········</tr> | 319 | ·········</tr> |
| 320 | ······</table> | 320 | ······</table> |
| 321 | ···</body> | 321 | ···</body> |
| 322 | </html> | 322 | </html> |
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| 56 | ··········o·SIGMA | 56 | ··········o·SIGMA |
| 57 | ··················SIGMA {Real} | 57 | ··················SIGMA {Real} |
| 58 | ··················Defines·the·SIGMA·parameter·of·the·LJ·potential | 58 | ··················Defines·the·SIGMA·parameter·of·the·LJ·potential |
| 59 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 59 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 60 | ··················real. | 60 | ··················real. |
| 61 | ··················Default_unit:[angstrom] | 61 | ··················Default_unit:[angstrom] |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 344 | ······<hr> | 344 | ······<hr> |
| 345 | ······<table·class="default"·summary="footer"> | 345 | ······<table·class="default"·summary="footer"> |
| 346 | ·········<tr> | 346 | ·········<tr> |
| 347 | ············<td·align="left"> | 347 | ············<td·align="left"> |
| 348 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 348 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 349 | ············<td·align="right"> | 349 | ············<td·align="right"> |
| 350 | ···············(Last·update: | 350 | ···············(Last·update: |
| 351 | ··············· | 351 | ···············7.1.2024) |
| 352 | ··············· | 352 | ··············· |
| 353 | ············</td> | 353 | ············</td> |
| 354 | ·········</tr> | 354 | ·········</tr> |
| 355 | ······</table> | 355 | ······</table> |
| 356 | ···</body> | 356 | ···</body> |
| 357 | </html> | 357 | </html> |
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| 97 | ······<hr> | 97 | ······<hr> |
| 98 | ······<table·class="default"·summary="footer"> | 98 | ······<table·class="default"·summary="footer"> |
| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 13 | ··········o·GENPOT | 13 | ··········o·GENPOT |
| 14 | ··········o·GOODWIN | 14 | ··········o·GOODWIN |
| 15 | ··········o·LENNARD-JONES | 15 | ··········o·LENNARD-JONES |
| 16 | ··········o·WILLIAMS | 16 | ··········o·WILLIAMS |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 394 | ······<hr> | 394 | ······<hr> |
| 395 | ······<table·class="default"·summary="footer"> | 395 | ······<table·class="default"·summary="footer"> |
| 396 | ·········<tr> | 396 | ·········<tr> |
| 397 | ············<td·align="left"> | 397 | ············<td·align="left"> |
| 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 398 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 399 | ············<td·align="right"> | 399 | ············<td·align="right"> |
| 400 | ···············(Last·update: | 400 | ···············(Last·update: |
| 401 | ··············· | 401 | ···············7.1.2024) |
| 402 | ··············· | 402 | ··············· |
| 403 | ············</td> | 403 | ············</td> |
| 404 | ·········</tr> | 404 | ·········</tr> |
| 405 | ······</table> | 405 | ······</table> |
| 406 | ···</body> | 406 | ···</body> |
| 407 | </html> | 407 | </html> |
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| 78 | ···················Default_unit:[internal_cp2k] | 78 | ···················Default_unit:[internal_cp2k] |
| 79 | ··········o·VARIABLES | 79 | ··········o·VARIABLES |
| 80 | ······················VARIABLES {Word} ... | 80 | ······················VARIABLES {Word} ... |
| 81 | ······················Defines·the·variable·of·the·functional·form. | 81 | ······················Defines·the·variable·of·the·functional·form. |
| 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 82 | ······················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 83 | ······················words. | 83 | ······················words. |
| 84 | =============================================================================== | 84 | =============================================================================== |
| 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 85 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 86 | page | 86 | page |
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| 402 | ······<hr> | 402 | ······<hr> |
| 403 | ······<table·class="default"·summary="footer"> | 403 | ······<table·class="default"·summary="footer"> |
| 404 | ·········<tr> | 404 | ·········<tr> |
| 405 | ············<td·align="left"> | 405 | ············<td·align="left"> |
| 406 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 406 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 407 | ············<td·align="right"> | 407 | ············<td·align="right"> |
| 408 | ···············(Last·update: | 408 | ···············(Last·update: |
| 409 | ··············· | 409 | ···············7.1.2024) |
| 410 | ··············· | 410 | ··············· |
| 411 | ············</td> | 411 | ············</td> |
| 412 | ·········</tr> | 412 | ·········</tr> |
| 413 | ······</table> | 413 | ······</table> |
| 414 | ···</body> | 414 | ···</body> |
| 415 | </html> | 415 | </html> |
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| 76 | ··········o·VR0 | 76 | ··········o·VR0 |
| 77 | ················VR0 {Real} | 77 | ················VR0 {Real} |
| 78 | ················Defines·the·VR0·parameter·of·the·Goodwin·potential | 78 | ················Defines·the·VR0·parameter·of·the·Goodwin·potential |
| 79 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 79 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 80 | ················real. | 80 | ················real. |
| 81 | ················Default_unit:[K_e] | 81 | ················Default_unit:[K_e] |
| 82 | =============================================================================== | 82 | =============================================================================== |
| 83 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 83 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 84 | page | 84 | page |
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| 309 | ······<hr> | 309 | ······<hr> |
| 310 | ······<table·class="default"·summary="footer"> | 310 | ······<table·class="default"·summary="footer"> |
| 311 | ·········<tr> | 311 | ·········<tr> |
| 312 | ············<td·align="left"> | 312 | ············<td·align="left"> |
| 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 313 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
| 315 | ···············(Last·update: | 315 | ···············(Last·update: |
| 316 | ··············· | 316 | ···············7.1.2024) |
| 317 | ··············· | 317 | ··············· |
| 318 | ············</td> | 318 | ············</td> |
| 319 | ·········</tr> | 319 | ·········</tr> |
| 320 | ······</table> | 320 | ······</table> |
| 321 | ···</body> | 321 | ···</body> |
| 322 | </html> | 322 | </html> |
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| 56 | ··········o·SIGMA | 56 | ··········o·SIGMA |
| 57 | ··················SIGMA {Real} | 57 | ··················SIGMA {Real} |
| 58 | ··················Defines·the·SIGMA·parameter·of·the·LJ·potential | 58 | ··················Defines·the·SIGMA·parameter·of·the·LJ·potential |
| 59 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 59 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 60 | ··················real. | 60 | ··················real. |
| 61 | ··················Default_unit:[angstrom] | 61 | ··················Default_unit:[angstrom] |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 344 | ······<hr> | 344 | ······<hr> |
| 345 | ······<table·class="default"·summary="footer"> | 345 | ······<table·class="default"·summary="footer"> |
| 346 | ·········<tr> | 346 | ·········<tr> |
| 347 | ············<td·align="left"> | 347 | ············<td·align="left"> |
| 348 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 348 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 349 | ············<td·align="right"> | 349 | ············<td·align="right"> |
| 350 | ···············(Last·update: | 350 | ···············(Last·update: |
| 351 | ··············· | 351 | ···············7.1.2024) |
| 352 | ··············· | 352 | ··············· |
| 353 | ············</td> | 353 | ············</td> |
| 354 | ·········</tr> | 354 | ·········</tr> |
| 355 | ······</table> | 355 | ······</table> |
| 356 | ···</body> | 356 | ···</body> |
| 357 | </html> | 357 | </html> |
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| 97 | ······<hr> | 97 | ······<hr> |
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| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 14 | ··········o·GENPOT | 14 | ··········o·GENPOT |
| 15 | ··········o·GOODWIN | 15 | ··········o·GOODWIN |
| 16 | ··········o·LENNARD-JONES | 16 | ··········o·LENNARD-JONES |
| 17 | ··········o·WILLIAMS | 17 | ··········o·WILLIAMS |
| 18 | ····*·****·Keywords·**** | 18 | ····*·****·Keywords·**** |
| 19 | ··········o·none | 19 | ··········o·none |
| 20 | =============================================================================== | 20 | =============================================================================== |
| 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 21 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 22 | page | 22 | page |
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| 137 | ······<hr> | 137 | ······<hr> |
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| 139 | ·········<tr> | 139 | ·········<tr> |
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| 141 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 141 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 142 | ············<td·align="right"> | 142 | ············<td·align="right"> |
| 143 | ···············(Last·update: | 143 | ···············(Last·update: |
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| 322 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 322 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 323 | ············<td·align="right"> | 323 | ············<td·align="right"> |
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| 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 288 | ············<td·align="right"> | 288 | ············<td·align="right"> |
| 289 | ···············(Last·update: | 289 | ···············(Last·update: |
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| 486 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 486 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 487 | ············<td·align="right"> | 487 | ············<td·align="right"> |
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| 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
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| 14 | ····*·This·section·can·be·repeated. | 14 | ····*·This·section·can·be·repeated. |
| 15 | ····*·****·Subsections·**** | 15 | ····*·****·Subsections·**** |
| 16 | ··········o·LINK | 16 | ··········o·LINK |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 322 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 322 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 323 | ············<td·align="right"> | 323 | ············<td·align="right"> |
| 324 | ···············(Last·update: | 324 | ···············(Last·update: |
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| 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 287 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 288 | ············<td·align="right"> | 288 | ············<td·align="right"> |
| 289 | ···············(Last·update: | 289 | ···············(Last·update: |
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| 485 | ············<td·align="left"> | 485 | ············<td·align="left"> |
| 486 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 486 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 487 | ············<td·align="right"> | 487 | ············<td·align="right"> |
| 488 | ···············(Last·update: | 488 | ···············(Last·update: |
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| 163 | ············<td·align="left"> | 163 | ············<td·align="left"> |
| 164 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 164 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 165 | ············<td·align="right"> | 165 | ············<td·align="right"> |
| 166 | ···············(Last·update: | 166 | ···············(Last·update: |
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| 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
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| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
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| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·LINK | 15 | ··········o·LINK |
| 16 | ··········o·QM_KIND | 16 | ··········o·QM_KIND |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 743 | ············</td> | 743 | ············</td> |
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| 415 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 415 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 416 | ············<td·align="right"> | 416 | ············<td·align="right"> |
| 417 | ···············(Last·update: | 417 | ···············(Last·update: |
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| 420 | ············</td> | 420 | ············</td> |
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| 424 | </html> | 424 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 421 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
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| 427 | ·········</tr> | 427 | ·········</tr> |
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| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
| 106 | ······</table> | 106 | ······</table> |
| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·NEIGHBOR_LISTS | 13 | ··········o·NEIGHBOR_LISTS |
| 14 | ··········o·SUBCELL | 14 | ··········o·SUBCELL |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 160 | ······<hr> | 160 | ······<hr> |
| 161 | ······<table·class="default"·summary="footer"> | 161 | ······<table·class="default"·summary="footer"> |
| 162 | ·········<tr> | 162 | ·········<tr> |
| 163 | ············<td·align="left"> | 163 | ············<td·align="left"> |
| 164 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 164 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 165 | ············<td·align="right"> | 165 | ············<td·align="right"> |
| 166 | ···············(Last·update: | 166 | ···············(Last·update: |
| 167 | ··············· | 167 | ···············7.1.2024) |
| 168 | ··············· | 168 | ··············· |
| 169 | ············</td> | 169 | ············</td> |
| 170 | ·········</tr> | 170 | ·········</tr> |
| 171 | ······</table> | 171 | ······</table> |
| 172 | ···</body> | 172 | ···</body> |
| 173 | </html> | 173 | </html> |
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| 94 | ······<hr> | 94 | ······<hr> |
| 95 | ······<table·class="default"·summary="footer"> | 95 | ······<table·class="default"·summary="footer"> |
| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 11 | ······QM_NON_ADAPTIVE | 11 | ······QM_NON_ADAPTIVE |
| 12 | ····*·This·section·can·be·repeated. | 12 | ····*·This·section·can·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·QM_KIND | 14 | ··········o·QM_KIND |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 156 | ······<hr> | 156 | ······<hr> |
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| 158 | ·········<tr> | 158 | ·········<tr> |
| 159 | ············<td·align="left"> | 159 | ············<td·align="left"> |
| 160 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 160 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 161 | ············<td·align="right"> | 161 | ············<td·align="right"> |
| 162 | ···············(Last·update: | 162 | ···············(Last·update: |
| 163 | ··············· | 163 | ···············7.1.2024) |
| 164 | ··············· | 164 | ··············· |
| 165 | ············</td> | 165 | ············</td> |
| 166 | ·········</tr> | 166 | ·········</tr> |
| 167 | ······</table> | 167 | ······</table> |
| 168 | ···</body> | 168 | ···</body> |
| 169 | </html> | 169 | </html> |
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| 24 | ····················integers. | 24 | ····················integers. |
| 25 | ··········o·LABELS | 25 | ··········o·LABELS |
| 26 | ···················LABELS {Integer} ... | 26 | ···················LABELS {Integer} ... |
| 27 | ···················Labels·of·atoms·in·previous·step·QM·regions. | 27 | ···················Labels·of·atoms·in·previous·step·QM·regions. |
| 28 | ···················This·keyword·can·be·repeated·and·it·expects·a·list·of | 28 | ···················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 29 | ···················integers. | 29 | ···················integers. |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 32 | page | 32 | page |
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| 576 | ·········<tr> | 576 | ·········<tr> |
| 577 | ············<td·align="left"> | 577 | ············<td·align="left"> |
| 578 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 578 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 579 | ············<td·align="right"> | 579 | ············<td·align="right"> |
| 580 | ···············(Last·update: | 580 | ···············(Last·update: |
| 581 | ··············· | 581 | ···············7.1.2024) |
| 582 | ··············· | 582 | ··············· |
| 583 | ············</td> | 583 | ············</td> |
| 584 | ·········</tr> | 584 | ·········</tr> |
| 585 | ······</table> | 585 | ······</table> |
| 586 | ···</body> | 586 | ···</body> |
| 587 | </html> | 587 | </html> |
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| 240 | ······<hr> | 240 | ······<hr> |
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| 242 | ·········<tr> | 242 | ·········<tr> |
| 243 | ············<td·align="left"> | 243 | ············<td·align="left"> |
| 244 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 244 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 245 | ············<td·align="right"> | 245 | ············<td·align="right"> |
| 246 | ···············(Last·update: | 246 | ···············(Last·update: |
| 247 | ··············· | 247 | ···············7.1.2024) |
| 248 | ··············· | 248 | ··············· |
| 249 | ············</td> | 249 | ············</td> |
| 250 | ·········</tr> | 250 | ·········</tr> |
| 251 | ······</table> | 251 | ······</table> |
| 252 | ···</body> | 252 | ···</body> |
| 253 | </html> | 253 | </html> |
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| 43 | ··········o·MIN | 43 | ··········o·MIN |
| 44 | ················MIN {Real} | 44 | ················MIN {Real} |
| 45 | ················Initial·guess·of·lower·bound·for·cutoff. | 45 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 46 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 47 | ················real. | 47 | ················real. |
| 48 | ················Default·value:·1.00000000E+001 | 48 | ················Default·value:·1.00000000E+001 |
| 49 | =============================================================================== | 49 | =============================================================================== |
| 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 50 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 51 | page | 51 | page |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
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| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 439 | ·········<tr> | 439 | ·········<tr> |
| 440 | ············<td·align="left"> | 440 | ············<td·align="left"> |
| 441 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 441 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 442 | ············<td·align="right"> | 442 | ············<td·align="right"> |
| 443 | ···············(Last·update: | 443 | ···············(Last·update: |
| 444 | ··············· | 444 | ···············7.1.2024) |
| 445 | ··············· | 445 | ··············· |
| 446 | ············</td> | 446 | ············</td> |
| 447 | ·········</tr> | 447 | ·········</tr> |
| 448 | ······</table> | 448 | ······</table> |
| 449 | ···</body> | 449 | ···</body> |
| 450 | </html> | 450 | </html> |
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| 401 | ············<td·align="left"> | 401 | ············<td·align="left"> |
| 402 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 402 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 403 | ············<td·align="right"> | 403 | ············<td·align="right"> |
| 404 | ···············(Last·update: | 404 | ···············(Last·update: |
| 405 | ··············· | 405 | ···············7.1.2024) |
| 406 | ··············· | 406 | ··············· |
| 407 | ············</td> | 407 | ············</td> |
| 408 | ·········</tr> | 408 | ·········</tr> |
| 409 | ······</table> | 409 | ······</table> |
| 410 | ···</body> | 410 | ···</body> |
| 411 | </html> | 411 | </html> |
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| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
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| 742 | ············</td> | 742 | ············</td> |
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| 745 | ···</body> | 745 | ···</body> |
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| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
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| 394 | </html> | 394 | </html> |
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| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
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| 209 | ············<td·align="right"> | 209 | ············<td·align="right"> |
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| 33 | ···················RADIUS {Real} | 33 | ···················RADIUS {Real} |
| 34 | ···················Specifies·the·radius·of·the·atomic·kinds | 34 | ···················Specifies·the·radius·of·the·atomic·kinds |
| 35 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ···················real. | 36 | ···················real. |
| 37 | ···················Default·value:·8.00000000E-001 | 37 | ···················Default·value:·8.00000000E-001 |
| 38 | ···················Default_unit:[angstrom] | 38 | ···················Default_unit:[angstrom] |
| 39 | =============================================================================== | 39 | =============================================================================== |
| 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 41 | page | 41 | page |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 395 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 395 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 396 | ············<td·align="right"> | 396 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 396 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 396 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 397 | ············<td·align="right"> | 397 | ············<td·align="right"> |
| 398 | ···············(Last·update: | 398 | ···············(Last·update: |
| 399 | ··············· | 399 | ···············7.1.2024) |
| 400 | ··············· | 400 | ··············· |
| 401 | ············</td> | 401 | ············</td> |
| 402 | ·········</tr> | 402 | ·········</tr> |
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| 405 | </html> | 405 | </html> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 743 | ············</td> | 743 | ············</td> |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
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| 395 | </html> | 395 | </html> |
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| 315 | ············<td·align="left"> | 315 | ············<td·align="left"> |
| 316 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 316 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 317 | ············<td·align="right"> | 317 | ············<td·align="right"> |
| 318 | ···············(Last·update: | 318 | ···············(Last·update: |
| 319 | ··············· | 319 | ···············7.1.2024) |
| 320 | ··············· | 320 | ··············· |
| 321 | ············</td> | 321 | ············</td> |
| 322 | ·········</tr> | 322 | ·········</tr> |
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| 324 | ···</body> | 324 | ···</body> |
| 325 | </html> | 325 | </html> |
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| 59 | ··········o·RCUT | 59 | ··········o·RCUT |
| 60 | ·················RCUT {Real} | 60 | ·················RCUT {Real} |
| 61 | ·················Real·space·cutoff·for·the·Ewald·sum. | 61 | ·················Real·space·cutoff·for·the·Ewald·sum. |
| 62 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 62 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 63 | ·················real. | 63 | ·················real. |
| 64 | ·················Default_unit:[angstrom] | 64 | ·················Default_unit:[angstrom] |
| 65 | =============================================================================== | 65 | =============================================================================== |
| 66 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 66 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 67 | page | 67 | page |
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| 350 | ·········<tr> | 350 | ·········<tr> |
| 351 | ············<td·align="left"> | 351 | ············<td·align="left"> |
| 352 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 352 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 353 | ············<td·align="right"> | 353 | ············<td·align="right"> |
| 354 | ···············(Last·update: | 354 | ···············(Last·update: |
| 355 | ··············· | 355 | ···············7.1.2024) |
| 356 | ··············· | 356 | ··············· |
| 357 | ············</td> | 357 | ············</td> |
| 358 | ·········</tr> | 358 | ·········</tr> |
| 359 | ······</table> | 359 | ······</table> |
| 360 | ···</body> | 360 | ···</body> |
| 361 | </html> | 361 | </html> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
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| 748 | ···</body> | 748 | ···</body> |
| 749 | </html> | 749 | </html> |
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| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
| 392 | ··············· | 392 | ··············· |
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| 394 | ·········</tr> | 394 | ·········</tr> |
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| 396 | ···</body> | 396 | ···</body> |
| 397 | </html> | 397 | </html> |
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| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
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| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 11 | 11 | ||
| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 342 | ·········<tr> | 342 | ·········<tr> |
| 343 | ············<td·align="left"> | 343 | ············<td·align="left"> |
| 344 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 344 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 345 | ············<td·align="right"> | 345 | ············<td·align="right"> |
| 346 | ···············(Last·update: | 346 | ···············(Last·update: |
| 347 | ··············· | 347 | ···············7.1.2024) |
| 348 | ··············· | 348 | ··············· |
| 349 | ············</td> | 349 | ············</td> |
| 350 | ·········</tr> | 350 | ·········</tr> |
| 351 | ······</table> | 351 | ······</table> |
| 352 | ···</body> | 352 | ···</body> |
| 353 | </html> | 353 | </html> |
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| 458 | ············<td·align="left"> | 458 | ············<td·align="left"> |
| 459 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 459 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 460 | ············<td·align="right"> | 460 | ············<td·align="right"> |
| 461 | ···············(Last·update: | 461 | ···············(Last·update: |
| 462 | ··············· | 462 | ···············7.1.2024) |
| 463 | ··············· | 463 | ··············· |
| 464 | ············</td> | 464 | ············</td> |
| 465 | ·········</tr> | 465 | ·········</tr> |
| 466 | ······</table> | 466 | ······</table> |
| 467 | ···</body> | 467 | ···</body> |
| 468 | </html> | 468 | </html> |
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| 299 | ·········<tr> | 299 | ·········<tr> |
| 300 | ············<td·align="left"> | 300 | ············<td·align="left"> |
| 301 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 301 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 302 | ············<td·align="right"> | 302 | ············<td·align="right"> |
| 303 | ···············(Last·update: | 303 | ···············(Last·update: |
| 304 | ··············· | 304 | ···············7.1.2024) |
| 305 | ··············· | 305 | ··············· |
| 306 | ············</td> | 306 | ············</td> |
| 307 | ·········</tr> | 307 | ·········</tr> |
| 308 | ······</table> | 308 | ······</table> |
| 309 | ···</body> | 309 | ···</body> |
| 310 | </html> | 310 | </html> |
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| 53 | ··········o·Z_XTNT | 53 | ··········o·Z_XTNT |
| 54 | ···················Z_XTNT {Real} {Real} | 54 | ···················Z_XTNT {Real} {Real} |
| 55 | ···················The·Z·extents·of·the·cuboid. | 55 | ···················The·Z·extents·of·the·cuboid. |
| 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ···················2 reals. | 57 | ···················2 reals. |
| 58 | ···················Default_unit:[angstrom] | 58 | ···················Default_unit:[angstrom] |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 299 | ·········<tr> | 299 | ·········<tr> |
| 300 | ············<td·align="left"> | 300 | ············<td·align="left"> |
| 301 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 301 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 302 | ············<td·align="right"> | 302 | ············<td·align="right"> |
| 303 | ···············(Last·update: | 303 | ···············(Last·update: |
| 304 | ··············· | 304 | ···············7.1.2024) |
| 305 | ··············· | 305 | ··············· |
| 306 | ············</td> | 306 | ············</td> |
| 307 | ·········</tr> | 307 | ·········</tr> |
| 308 | ······</table> | 308 | ······</table> |
| 309 | ···</body> | 309 | ···</body> |
| 310 | </html> | 310 | </html> |
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| 53 | ··········o·X_XTNT | 53 | ··········o·X_XTNT |
| 54 | ···················X_XTNT {Real} {Real} | 54 | ···················X_XTNT {Real} {Real} |
| 55 | ···················The·X·extents·of·the·annulus. | 55 | ···················The·X·extents·of·the·annulus. |
| 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 56 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 57 | ···················2 reals. | 57 | ···················2 reals. |
| 58 | ···················Default_unit:[angstrom] | 58 | ···················Default_unit:[angstrom] |
| 59 | =============================================================================== | 59 | =============================================================================== |
| 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 60 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 61 | page | 61 | page |
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| 398 | ············<td·align="left"> | 398 | ············<td·align="left"> |
| 399 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 399 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 400 | ············<td·align="right"> | 400 | ············<td·align="right"> |
| 401 | ···············(Last·update: | 401 | ···············(Last·update: |
| 402 | ··············· | 402 | ···············7.1.2024) |
| 403 | ··············· | 403 | ··············· |
| 404 | ············</td> | 404 | ············</td> |
| 405 | ·········</tr> | 405 | ·········</tr> |
| 406 | ······</table> | 406 | ······</table> |
| 407 | ···</body> | 407 | ···</body> |
| 408 | </html> | 408 | </html> |
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| 100 | ··········o·RHO_MIN | 100 | ··········o·RHO_MIN |
| 101 | ····················RHO_MIN {Real} | 101 | ····················RHO_MIN {Real} |
| 102 | ····················Lower·density·threshold. | 102 | ····················Lower·density·threshold. |
| 103 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 103 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 104 | ····················one·real. | 104 | ····················one·real. |
| 105 | ····················Default·value:·1.00000000E-004 | 105 | ····················Default·value:·1.00000000E-004 |
| 106 | =============================================================================== | 106 | =============================================================================== |
| 107 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 107 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 108 | page | 108 | page |
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| 477 | ······<hr> | 477 | ······<hr> |
| 478 | ······<table·class="default"·summary="footer"> | 478 | ······<table·class="default"·summary="footer"> |
| 479 | ·········<tr> | 479 | ·········<tr> |
| 480 | ············<td·align="left"> | 480 | ············<td·align="left"> |
| 481 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 481 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 482 | ············<td·align="right"> | 482 | ············<td·align="right"> |
| 483 | ···············(Last·update: | 483 | ···············(Last·update: |
| 484 | ··············· | 484 | ···············7.1.2024) |
| 485 | ··············· | 485 | ··············· |
| 486 | ············</td> | 486 | ············</td> |
| 487 | ·········</tr> | 487 | ·········</tr> |
| 488 | ······</table> | 488 | ······</table> |
| 489 | ···</body> | 489 | ···</body> |
| 490 | </html> | 490 | </html> |
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| 93 | ··········o·Z_XTNT | 93 | ··········o·Z_XTNT |
| 94 | ···················Z_XTNT {Real} {Real} | 94 | ···················Z_XTNT {Real} {Real} |
| 95 | ···················The·Z·extents·of·the·cuboid. | 95 | ···················The·Z·extents·of·the·cuboid. |
| 96 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 96 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 97 | ···················2 reals. | 97 | ···················2 reals. |
| 98 | ···················Default_unit:[angstrom] | 98 | ···················Default_unit:[angstrom] |
| 99 | =============================================================================== | 99 | =============================================================================== |
| 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 100 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 101 | page | 101 | page |
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| 684 | ······<hr> | 684 | ······<hr> |
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| 686 | ·········<tr> | 686 | ·········<tr> |
| 687 | ············<td·align="left"> | 687 | ············<td·align="left"> |
| 688 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 688 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 689 | ············<td·align="right"> | 689 | ············<td·align="right"> |
| 690 | ···············(Last·update: | 690 | ···············(Last·update: |
| 691 | ··············· | 691 | ···············7.1.2024) |
| 692 | ··············· | 692 | ··············· |
| 693 | ············</td> | 693 | ············</td> |
| 694 | ·········</tr> | 694 | ·········</tr> |
| 695 | ······</table> | 695 | ······</table> |
| 696 | ···</body> | 696 | ···</body> |
| 697 | </html> | 697 | </html> |
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| 145 | ··········o·XTNT | 145 | ··········o·XTNT |
| 146 | ·················XTNT {Real} {Real} | 146 | ·················XTNT {Real} {Real} |
| 147 | ·················The·extents·of·the·cylinder·along·its·central·axis. | 147 | ·················The·extents·of·the·cylinder·along·its·central·axis. |
| 148 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely | 148 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 149 | ·················2 reals. | 149 | ·················2 reals. |
| 150 | ·················Default_unit:[angstrom] | 150 | ·················Default_unit:[angstrom] |
| 151 | =============================================================================== | 151 | =============================================================================== |
| 152 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 152 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 153 | page | 153 | page |
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| 616 | ······<hr> | 616 | ······<hr> |
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| 618 | ·········<tr> | 618 | ·········<tr> |
| 619 | ············<td·align="left"> | 619 | ············<td·align="left"> |
| 620 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 620 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 621 | ············<td·align="right"> | 621 | ············<td·align="right"> |
| 622 | ···············(Last·update: | 622 | ···············(Last·update: |
| 623 | ··············· | 623 | ···············7.1.2024) |
| 624 | ··············· | 624 | ··············· |
| 625 | ············</td> | 625 | ············</td> |
| 626 | ·········</tr> | 626 | ·········</tr> |
| 627 | ······</table> | 627 | ······</table> |
| 628 | ···</body> | 628 | ···</body> |
| 629 | </html> | 629 | </html> |
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| 124 | ··········o·Z_XTNT | 124 | ··········o·Z_XTNT |
| 125 | ···················Z_XTNT {Real} {Real} | 125 | ···················Z_XTNT {Real} {Real} |
| 126 | ···················The·Z·extents·of·the·rectangle. | 126 | ···················The·Z·extents·of·the·rectangle. |
| 127 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely | 127 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 128 | ···················2 reals. | 128 | ···················2 reals. |
| 129 | ···················Default_unit:[angstrom] | 129 | ···················Default_unit:[angstrom] |
| 130 | =============================================================================== | 130 | =============================================================================== |
| 131 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 131 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 132 | page | 132 | page |
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| 477 | ······<hr> | 477 | ······<hr> |
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| 479 | ·········<tr> | 479 | ·········<tr> |
| 480 | ············<td·align="left"> | 480 | ············<td·align="left"> |
| 481 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 481 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 482 | ············<td·align="right"> | 482 | ············<td·align="right"> |
| 483 | ···············(Last·update: | 483 | ···············(Last·update: |
| 484 | ··············· | 484 | ···············7.1.2024) |
| 485 | ··············· | 485 | ··············· |
| 486 | ············</td> | 486 | ············</td> |
| 487 | ·········</tr> | 487 | ·········</tr> |
| 488 | ······</table> | 488 | ······</table> |
| 489 | ···</body> | 489 | ···</body> |
| 490 | </html> | 490 | </html> |
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| 91 | ················V_D {Real} | 91 | ················V_D {Real} |
| 92 | ················The·value·of·the·fixed·potential·to·be·imposed·at·the·planar | 92 | ················The·value·of·the·fixed·potential·to·be·imposed·at·the·planar |
| 93 | ················Dirichlet·boundary. | 93 | ················Dirichlet·boundary. |
| 94 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 94 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 95 | ················real. | 95 | ················real. |
| 96 | ················Default_unit:[volt] | 96 | ················Default_unit:[volt] |
| 97 | =============================================================================== | 97 | =============================================================================== |
| 98 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 98 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 99 | page | 99 | page |
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| 144 | ·········<tr> | 144 | ·········<tr> |
| 145 | ············<td·align="left"> | 145 | ············<td·align="left"> |
| 146 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 146 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 147 | ············<td·align="right"> | 147 | ············<td·align="right"> |
| 148 | ···············(Last·update: | 148 | ···············(Last·update: |
| 149 | ··············· | 149 | ···············7.1.2024) |
| 150 | ··············· | 150 | ··············· |
| 151 | ············</td> | 151 | ············</td> |
| 152 | ·········</tr> | 152 | ·········</tr> |
| 153 | ······</table> | 153 | ······</table> |
| 154 | ···</body> | 154 | ···</body> |
| 155 | </html> | 155 | </html> |
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| 431 | ·········<tr> | 431 | ·········<tr> |
| 432 | ············<td·align="left"> | 432 | ············<td·align="left"> |
| 433 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 433 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 434 | ············<td·align="right"> | 434 | ············<td·align="right"> |
| 435 | ···············(Last·update: | 435 | ···············(Last·update: |
| 436 | ··············· | 436 | ···············7.1.2024) |
| 437 | ··············· | 437 | ··············· |
| 438 | ············</td> | 438 | ············</td> |
| 439 | ·········</tr> | 439 | ·········</tr> |
| 440 | ······</table> | 440 | ······</table> |
| 441 | ···</body> | 441 | ···</body> |
| 442 | </html> | 442 | </html> |
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| 179 | ······<hr> | 179 | ······<hr> |
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| 181 | ·········<tr> | 181 | ·········<tr> |
| 182 | ············<td·align="left"> | 182 | ············<td·align="left"> |
| 183 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 183 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 184 | ············<td·align="right"> | 184 | ············<td·align="right"> |
| 185 | ···············(Last·update: | 185 | ···············(Last·update: |
| 186 | ··············· | 186 | ···············7.1.2024) |
| 187 | ··············· | 187 | ··············· |
| 188 | ············</td> | 188 | ············</td> |
| 189 | ·········</tr> | 189 | ·········</tr> |
| 190 | ······</table> | 190 | ······</table> |
| 191 | ···</body> | 191 | ···</body> |
| 192 | </html> | 192 | </html> |
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| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 383 | ······<hr> | 383 | ······<hr> |
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| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
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| 748 | ···</body> | 748 | ···</body> |
| 749 | </html> | 749 | </html> |
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| 386 | ·········<tr> | 386 | ·········<tr> |
| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
| 392 | ··············· | 392 | ··············· |
| 393 | ············</td> | 393 | ············</td> |
| 394 | ·········</tr> | 394 | ·········</tr> |
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| 397 | </html> | 397 | </html> |
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| 398 | ············<td·align="right"> | 398 | ············<td·align="right"> |
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| 47 | ·················RCUT {Real} | 47 | ·················RCUT {Real} |
| 48 | ·················Real·space·cutoff·for·the·Ewald·sum. | 48 | ·················Real·space·cutoff·for·the·Ewald·sum. |
| 49 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 49 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 50 | ·················real. | 50 | ·················real. |
| 51 | ·················Default_unit:[angstrom] | 51 | ·················Default_unit:[angstrom] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 386 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 24 | ··········o·QMMM_CHARGES | 24 | ··········o·QMMM_CHARGES |
| 25 | ··········o·QMMM_LINK_INFO | 25 | ··········o·QMMM_LINK_INFO |
| 26 | ··········o·QMMM_MATRIX | 26 | ··········o·QMMM_MATRIX |
| 27 | ··········o·QS_DERIVATIVES | 27 | ··········o·QS_DERIVATIVES |
| 28 | ····*·****·Keywords·**** | 28 | ····*·****·Keywords·**** |
| 29 | ··········o·none | 29 | ··········o·none |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 777 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 777 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 778 | ············<td·align="right"> | 778 | ············<td·align="right"> |
| 779 | ···············(Last·update: | 779 | ···············(Last·update: |
| 780 | ··············· | 780 | ···············7.1.2024) |
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| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
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| 261 | </html> | 261 | </html> |
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| 45 | ··········o·XYZ | 45 | ··········o·XYZ |
| 46 | ················XYZ {Real} {Real} {Real} | 46 | ················XYZ {Real} {Real} {Real} |
| 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ················3 reals. | 49 | ················3 reals. |
| 50 | ················Default_unit:[bohr] | 50 | ················Default_unit:[bohr] |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 135 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 135 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
| 138 | ··············· | 138 | ···············7.1.2024) |
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| 218 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 218 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
| 221 | ··············· | 221 | ···············7.1.2024) |
| 222 | ··············· | 222 | ··············· |
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| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
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| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 97 | ·········<tr> | 97 | ·········<tr> |
| 98 | ············<td·align="left"> | 98 | ············<td·align="left"> |
| 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
| 106 | ······</table> | 106 | ······</table> |
| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 13 | ····*·This·section·cannot·be·repeated. | 13 | ····*·This·section·cannot·be·repeated. |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·PLANE | 15 | ··········o·PLANE |
| 16 | ··········o·POINT | 16 | ··········o·POINT |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 214 | ············<td·align="left"> | 214 | ············<td·align="left"> |
| 215 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 215 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 216 | ············<td·align="right"> | 216 | ············<td·align="right"> |
| 217 | ···············(Last·update: | 217 | ···············(Last·update: |
| 218 | ··············· | 218 | ···············7.1.2024) |
| 219 | ··············· | 219 | ··············· |
| 220 | ············</td> | 220 | ············</td> |
| 221 | ·········</tr> | 221 | ·········</tr> |
| 222 | ······</table> | 222 | ······</table> |
| 223 | ···</body> | 223 | ···</body> |
| 224 | </html> | 224 | </html> |
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| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 560 | ·········<tr> | 560 | ·········<tr> |
| 561 | ············<td·align="left"> | 561 | ············<td·align="left"> |
| 562 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 562 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 563 | ············<td·align="right"> | 563 | ············<td·align="right"> |
| 564 | ···············(Last·update: | 564 | ···············(Last·update: |
| 565 | ··············· | 565 | ···············7.1.2024) |
| 566 | ··············· | 566 | ··············· |
| 567 | ············</td> | 567 | ············</td> |
| 568 | ·········</tr> | 568 | ·········</tr> |
| 569 | ······</table> | 569 | ······</table> |
| 570 | ···</body> | 570 | ···</body> |
| 571 | </html> | 571 | </html> |
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| 777 | ·········<tr> | 777 | ·········<tr> |
| 778 | ············<td·align="left"> | 778 | ············<td·align="left"> |
| 779 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 779 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 780 | ············<td·align="right"> | 780 | ············<td·align="right"> |
| 781 | ···············(Last·update: | 781 | ···············(Last·update: |
| 782 | ··············· | 782 | ···············7.1.2024) |
| 783 | ··············· | 783 | ··············· |
| 784 | ············</td> | 784 | ············</td> |
| 785 | ·········</tr> | 785 | ·········</tr> |
| 786 | ······</table> | 786 | ······</table> |
| 787 | ···</body> | 787 | ···</body> |
| 788 | </html> | 788 | </html> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 133 | ······<hr> | 133 | ······<hr> |
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| 135 | ·········<tr> | 135 | ·········<tr> |
| 136 | ············<td·align="left"> | 136 | ············<td·align="left"> |
| 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ··············· | 140 | ···············7.1.2024) |
| 141 | ··············· | 141 | ··············· |
| 142 | ············</td> | 142 | ············</td> |
| 143 | ·········</tr> | 143 | ·········</tr> |
| 144 | ······</table> | 144 | ······</table> |
| 145 | ···</body> | 145 | ···</body> |
| 146 | </html> | 146 | </html> |
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| 216 | ······<hr> | 216 | ······<hr> |
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| 218 | ·········<tr> | 218 | ·········<tr> |
| 219 | ············<td·align="left"> | 219 | ············<td·align="left"> |
| 220 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 220 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 221 | ············<td·align="right"> | 221 | ············<td·align="right"> |
| 222 | ···············(Last·update: | 222 | ···············(Last·update: |
| 223 | ··············· | 223 | ···············7.1.2024) |
| 224 | ··············· | 224 | ··············· |
| 225 | ············</td> | 225 | ············</td> |
| 226 | ·········</tr> | 226 | ·········</tr> |
| 227 | ······</table> | 227 | ······</table> |
| 228 | ···</body> | 228 | ···</body> |
| 229 | </html> | 229 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 97 | ······<hr> | 97 | ······<hr> |
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| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 13 | ····*·This·section·cannot·be·repeated. | 13 | ····*·This·section·cannot·be·repeated. |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·PLANE | 15 | ··········o·PLANE |
| 16 | ··········o·POINT | 16 | ··········o·POINT |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 213 | ······<hr> | 213 | ······<hr> |
| 214 | ······<table·class="default"·summary="footer"> | 214 | ······<table·class="default"·summary="footer"> |
| 215 | ·········<tr> | 215 | ·········<tr> |
| 216 | ············<td·align="left"> | 216 | ············<td·align="left"> |
| 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
| 221 | ··············· | 221 | ··············· |
| 222 | ············</td> | 222 | ············</td> |
| 223 | ·········</tr> | 223 | ·········</tr> |
| 224 | ······</table> | 224 | ······</table> |
| 225 | ···</body> | 225 | ···</body> |
| 226 | </html> | 226 | </html> |
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| 130 | ······<hr> | 130 | ······<hr> |
| 131 | ······<table·class="default"·summary="footer"> | 131 | ······<table·class="default"·summary="footer"> |
| 132 | ·········<tr> | 132 | ·········<tr> |
| 133 | ············<td·align="left"> | 133 | ············<td·align="left"> |
| 134 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 134 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 135 | ············<td·align="right"> | 135 | ············<td·align="right"> |
| 136 | ···············(Last·update: | 136 | ···············(Last·update: |
| 137 | ··············· | 137 | ···············7.1.2024) |
| 138 | ··············· | 138 | ··············· |
| 139 | ············</td> | 139 | ············</td> |
| 140 | ·········</tr> | 140 | ·········</tr> |
| 141 | ······</table> | 141 | ······</table> |
| 142 | ···</body> | 142 | ···</body> |
| 143 | </html> | 143 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 429 | ······<hr> | 429 | ······<hr> |
| 430 | ······<table·class="default"·summary="footer"> | 430 | ······<table·class="default"·summary="footer"> |
| 431 | ·········<tr> | 431 | ·········<tr> |
| 432 | ············<td·align="left"> | 432 | ············<td·align="left"> |
| 433 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 433 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 434 | ············<td·align="right"> | 434 | ············<td·align="right"> |
| 435 | ···············(Last·update: | 435 | ···············(Last·update: |
| 436 | ··············· | 436 | ···············7.1.2024) |
| 437 | ··············· | 437 | ··············· |
| 438 | ············</td> | 438 | ············</td> |
| 439 | ·········</tr> | 439 | ·········</tr> |
| 440 | ······</table> | 440 | ······</table> |
| 441 | ···</body> | 441 | ···</body> |
| 442 | </html> | 442 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 559 | ······<hr> | 559 | ······<hr> |
| 560 | ······<table·class="default"·summary="footer"> | 560 | ······<table·class="default"·summary="footer"> |
| 561 | ·········<tr> | 561 | ·········<tr> |
| 562 | ············<td·align="left"> | 562 | ············<td·align="left"> |
| 563 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 563 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 564 | ············<td·align="right"> | 564 | ············<td·align="right"> |
| 565 | ···············(Last·update: | 565 | ···············(Last·update: |
| 566 | ··············· | 566 | ···············7.1.2024) |
| 567 | ··············· | 567 | ··············· |
| 568 | ············</td> | 568 | ············</td> |
| 569 | ·········</tr> | 569 | ·········</tr> |
| 570 | ······</table> | 570 | ······</table> |
| 571 | ···</body> | 571 | ···</body> |
| 572 | </html> | 572 | </html> |
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| 116 | ·················function. | 116 | ·················function. |
| 117 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 117 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 118 | ·················real. | 118 | ·················real. |
| 119 | ·················Default·value:·3.00000000E+000 | 119 | ·················Default·value:·3.00000000E+000 |
| 120 | ·················Default_unit:[bohr] | 120 | ·················Default_unit:[bohr] |
| 121 | ·················Alias·names·for·this·keyword:·R_0_B | 121 | ·················Alias·names·for·this·keyword:·R_0_B |
| 122 | =============================================================================== | 122 | =============================================================================== |
| 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 124 | page | 124 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 233 | ······<hr> | 233 | ······<hr> |
| 234 | ······<table·class="default"·summary="footer"> | 234 | ······<table·class="default"·summary="footer"> |
| 235 | ·········<tr> | 235 | ·········<tr> |
| 236 | ············<td·align="left"> | 236 | ············<td·align="left"> |
| 237 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 237 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 238 | ············<td·align="right"> | 238 | ············<td·align="right"> |
| 239 | ···············(Last·update: | 239 | ···············(Last·update: |
| 240 | ··············· | 240 | ···············7.1.2024) |
| 241 | ··············· | 241 | ··············· |
| 242 | ············</td> | 242 | ············</td> |
| 243 | ·········</tr> | 243 | ·········</tr> |
| 244 | ······</table> | 244 | ······</table> |
| 245 | ···</body> | 245 | ···</body> |
| 246 | </html> | 246 | </html> |
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| 40 | ·····················o···Y | 40 | ·····················o···Y |
| 41 | ·····························Without·description,·yet. | 41 | ·····························Without·description,·yet. |
| 42 | ·····················o···YZ | 42 | ·····················o···YZ |
| 43 | ·····························Without·description,·yet. | 43 | ·····························Without·description,·yet. |
| 44 | ·····················o···Z | 44 | ·····················o···Z |
| 45 | ·····························Without·description,·yet. | 45 | ·····························Without·description,·yet. |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 204 | ······<hr> | 204 | ······<hr> |
| 205 | ······<table·class="default"·summary="footer"> | 205 | ······<table·class="default"·summary="footer"> |
| 206 | ·········<tr> | 206 | ·········<tr> |
| 207 | ············<td·align="left"> | 207 | ············<td·align="left"> |
| 208 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 208 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 209 | ············<td·align="right"> | 209 | ············<td·align="right"> |
| 210 | ···············(Last·update: | 210 | ···············(Last·update: |
| 211 | ··············· | 211 | ···············7.1.2024) |
| 212 | ··············· | 212 | ··············· |
| 213 | ············</td> | 213 | ············</td> |
| 214 | ·········</tr> | 214 | ·········</tr> |
| 215 | ······</table> | 215 | ······</table> |
| 216 | ···</body> | 216 | ···</body> |
| 217 | </html> | 217 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 210 | ······<hr> | 210 | ······<hr> |
| 211 | ······<table·class="default"·summary="footer"> | 211 | ······<table·class="default"·summary="footer"> |
| 212 | ·········<tr> | 212 | ·········<tr> |
| 213 | ············<td·align="left"> | 213 | ············<td·align="left"> |
| 214 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 214 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 215 | ············<td·align="right"> | 215 | ············<td·align="right"> |
| 216 | ···············(Last·update: | 216 | ···············(Last·update: |
| 217 | ··············· | 217 | ···············7.1.2024) |
| 218 | ··············· | 218 | ··············· |
| 219 | ············</td> | 219 | ············</td> |
| 220 | ·········</tr> | 220 | ·········</tr> |
| 221 | ······</table> | 221 | ······</table> |
| 222 | ···</body> | 222 | ···</body> |
| 223 | </html> | 223 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 162 | ······<hr> | 162 | ······<hr> |
| 163 | ······<table·class="default"·summary="footer"> | 163 | ······<table·class="default"·summary="footer"> |
| 164 | ·········<tr> | 164 | ·········<tr> |
| 165 | ············<td·align="left"> | 165 | ············<td·align="left"> |
| 166 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 166 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 167 | ············<td·align="right"> | 167 | ············<td·align="right"> |
| 168 | ···············(Last·update: | 168 | ···············(Last·update: |
| 169 | ··············· | 169 | ···············7.1.2024) |
| 170 | ··············· | 170 | ··············· |
| 171 | ············</td> | 171 | ············</td> |
| 172 | ·········</tr> | 172 | ·········</tr> |
| 173 | ······</table> | 173 | ······</table> |
| 174 | ···</body> | 174 | ···</body> |
| 175 | </html> | 175 | </html> |
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| 25 | ··················Alias·names·for·this·keyword:·POINTS | 25 | ··················Alias·names·for·this·keyword:·POINTS |
| 26 | ··········o·KINDS | 26 | ··········o·KINDS |
| 27 | ··················KINDS {Word} ... | 27 | ··················KINDS {Word} ... |
| 28 | ··················Specify·alternatively·kinds·of·atoms·defining·the·gyration | 28 | ··················Specify·alternatively·kinds·of·atoms·defining·the·gyration |
| 29 | ··················radius. | 29 | ··················radius. |
| 30 | ··················This·keyword·can·be·repeated·and·it·expects·a·list·of·words. | 30 | ··················This·keyword·can·be·repeated·and·it·expects·a·list·of·words. |
| 31 | =============================================================================== | 31 | =============================================================================== |
| 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 33 | page | 33 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 244 | ······<hr> | 244 | ······<hr> |
| 245 | ······<table·class="default"·summary="footer"> | 245 | ······<table·class="default"·summary="footer"> |
| 246 | ·········<tr> | 246 | ·········<tr> |
| 247 | ············<td·align="left"> | 247 | ············<td·align="left"> |
| 248 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 248 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 249 | ············<td·align="right"> | 249 | ············<td·align="right"> |
| 250 | ···············(Last·update: | 250 | ···············(Last·update: |
| 251 | ··············· | 251 | ···············7.1.2024) |
| 252 | ··············· | 252 | ··············· |
| 253 | ············</td> | 253 | ············</td> |
| 254 | ·········</tr> | 254 | ·········</tr> |
| 255 | ······</table> | 255 | ······</table> |
| 256 | ···</body> | 256 | ···</body> |
| 257 | </html> | 257 | </html> |
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| 42 | ··········o·SHIFT | 42 | ··········o·SHIFT |
| 43 | ··················SHIFT {Real} | 43 | ··················SHIFT {Real} |
| 44 | ··················Parameter·used·for·shifting·each·term·in·the·sum | 44 | ··················Parameter·used·for·shifting·each·term·in·the·sum |
| 45 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 45 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 46 | ··················real. | 46 | ··················real. |
| 47 | ··················Default·value:·5.00000000E-001 | 47 | ··················Default·value:·5.00000000E-001 |
| 48 | =============================================================================== | 48 | =============================================================================== |
| 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 50 | page | 50 | page |
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| 515 | ······<hr> | 515 | ······<hr> |
| 516 | ······<table·class="default"·summary="footer"> | 516 | ······<table·class="default"·summary="footer"> |
| 517 | ·········<tr> | 517 | ·········<tr> |
| 518 | ············<td·align="left"> | 518 | ············<td·align="left"> |
| 519 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 519 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 520 | ············<td·align="right"> | 520 | ············<td·align="right"> |
| 521 | ···············(Last·update: | 521 | ···············(Last·update: |
| 522 | ··············· | 522 | ···············7.1.2024) |
| 523 | ··············· | 523 | ··············· |
| 524 | ············</td> | 524 | ············</td> |
| 525 | ·········</tr> | 525 | ·········</tr> |
| 526 | ······</table> | 526 | ······</table> |
| 527 | ···</body> | 527 | ···</body> |
| 528 | </html> | 528 | </html> |
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| 564 | ······<hr> | 564 | ······<hr> |
| 565 | ······<table·class="default"·summary="footer"> | 565 | ······<table·class="default"·summary="footer"> |
| 566 | ·········<tr> | 566 | ·········<tr> |
| 567 | ············<td·align="left"> | 567 | ············<td·align="left"> |
| 568 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 568 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 569 | ············<td·align="right"> | 569 | ············<td·align="right"> |
| 570 | ···············(Last·update: | 570 | ···············(Last·update: |
| 571 | ··············· | 571 | ···············7.1.2024) |
| 572 | ··············· | 572 | ··············· |
| 573 | ············</td> | 573 | ············</td> |
| 574 | ·········</tr> | 574 | ·········</tr> |
| 575 | ······</table> | 575 | ······</table> |
| 576 | ···</body> | 576 | ···</body> |
| 577 | </html> | 577 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 430 | ······<hr> | 430 | ······<hr> |
| 431 | ······<table·class="default"·summary="footer"> | 431 | ······<table·class="default"·summary="footer"> |
| 432 | ·········<tr> | 432 | ·········<tr> |
| 433 | ············<td·align="left"> | 433 | ············<td·align="left"> |
| 434 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 434 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 435 | ············<td·align="right"> | 435 | ············<td·align="right"> |
| 436 | ···············(Last·update: | 436 | ···············(Last·update: |
| 437 | ··············· | 437 | ···············7.1.2024) |
| 438 | ··············· | 438 | ··············· |
| 439 | ············</td> | 439 | ············</td> |
| 440 | ·········</tr> | 440 | ·········</tr> |
| 441 | ······</table> | 441 | ······</table> |
| 442 | ···</body> | 442 | ···</body> |
| 443 | </html> | 443 | </html> |
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| 85 | ··················SIGMA {Real} | 85 | ··················SIGMA {Real} |
| 86 | ··················Specify·the·gaussian·width·of·used·to·build·the·population | 86 | ··················Specify·the·gaussian·width·of·used·to·build·the·population |
| 87 | ··················istogram. | 87 | ··················istogram. |
| 88 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 88 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 89 | ··················real. | 89 | ··················real. |
| 90 | ··················Default·value:·5.00000000E-001 | 90 | ··················Default·value:·5.00000000E-001 |
| 91 | =============================================================================== | 91 | =============================================================================== |
| 92 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 92 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 93 | page | 93 | page |
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| 736 | ······<hr> | 736 | ······<hr> |
| 737 | ······<table·class="default"·summary="footer"> | 737 | ······<table·class="default"·summary="footer"> |
| 738 | ·········<tr> | 738 | ·········<tr> |
| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
| 746 | ·········</tr> | 746 | ·········</tr> |
| 747 | ······</table> | 747 | ······</table> |
| 748 | ···</body> | 748 | ···</body> |
| 749 | </html> | 749 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 384 | ······<hr> | 384 | ······<hr> |
| 385 | ······<table·class="default"·summary="footer"> | 385 | ······<table·class="default"·summary="footer"> |
| 386 | ·········<tr> | 386 | ·········<tr> |
| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
| 392 | ··············· | 392 | ··············· |
| 393 | ············</td> | 393 | ············</td> |
| 394 | ·········</tr> | 394 | ·········</tr> |
| 395 | ······</table> | 395 | ······</table> |
| 396 | ···</body> | 396 | ···</body> |
| 397 | </html> | 397 | </html> |
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| 96 | ······<hr> | 96 | ······<hr> |
| 97 | ······<table·class="default"·summary="footer"> | 97 | ······<table·class="default"·summary="footer"> |
| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 11 | ······/·COLVAR·/·PRINT | 11 | ······/·COLVAR·/·PRINT |
| 12 | ····*·This·section·can·be·repeated. | 12 | ····*·This·section·can·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 309 | ······<hr> | 309 | ······<hr> |
| 310 | ······<table·class="default"·summary="footer"> | 310 | ······<table·class="default"·summary="footer"> |
| 311 | ·········<tr> | 311 | ·········<tr> |
| 312 | ············<td·align="left"> | 312 | ············<td·align="left"> |
| 313 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 313 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
| 315 | ···············(Last·update: | 315 | ···············(Last·update: |
| 316 | ··············· | 316 | ···············7.1.2024) |
| 317 | ··············· | 317 | ··············· |
| 318 | ············</td> | 318 | ············</td> |
| 319 | ·········</tr> | 319 | ·········</tr> |
| 320 | ······</table> | 320 | ······</table> |
| 321 | ···</body> | 321 | ···</body> |
| 322 | </html> | 322 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 169 | ······<hr> | 169 | ······<hr> |
| 170 | ······<table·class="default"·summary="footer"> | 170 | ······<table·class="default"·summary="footer"> |
| 171 | ·········<tr> | 171 | ·········<tr> |
| 172 | ············<td·align="left"> | 172 | ············<td·align="left"> |
| 173 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 173 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 174 | ············<td·align="right"> | 174 | ············<td·align="right"> |
| 175 | ···············(Last·update: | 175 | ···············(Last·update: |
| 176 | ··············· | 176 | ···············7.1.2024) |
| 177 | ··············· | 177 | ··············· |
| 178 | ············</td> | 178 | ············</td> |
| 179 | ·········</tr> | 179 | ·········</tr> |
| 180 | ······</table> | 180 | ······</table> |
| 181 | ···</body> | 181 | ···</body> |
| 182 | </html> | 182 | </html> |
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| 131 | ······<hr> | 131 | ······<hr> |
| 132 | ······<table·class="default"·summary="footer"> | 132 | ······<table·class="default"·summary="footer"> |
| 133 | ·········<tr> | 133 | ·········<tr> |
| 134 | ············<td·align="left"> | 134 | ············<td·align="left"> |
| 135 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 135 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
| 138 | ··············· | 138 | ···············7.1.2024) |
| 139 | ··············· | 139 | ··············· |
| 140 | ············</td> | 140 | ············</td> |
| 141 | ·········</tr> | 141 | ·········</tr> |
| 142 | ······</table> | 142 | ······</table> |
| 143 | ···</body> | 143 | ···</body> |
| 144 | </html> | 144 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 266 | ······<hr> | 266 | ······<hr> |
| 267 | ······<table·class="default"·summary="footer"> | 267 | ······<table·class="default"·summary="footer"> |
| 268 | ·········<tr> | 268 | ·········<tr> |
| 269 | ············<td·align="left"> | 269 | ············<td·align="left"> |
| 270 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 270 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 271 | ············<td·align="right"> | 271 | ············<td·align="right"> |
| 272 | ···············(Last·update: | 272 | ···············(Last·update: |
| 273 | ··············· | 273 | ···············7.1.2024) |
| 274 | ··············· | 274 | ··············· |
| 275 | ············</td> | 275 | ············</td> |
| 276 | ·········</tr> | 276 | ·········</tr> |
| 277 | ······</table> | 277 | ······</table> |
| 278 | ···</body> | 278 | ···</body> |
| 279 | </html> | 279 | </html> |
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| 49 | ····································Without·description,·yet. | 49 | ····································Without·description,·yet. |
| 50 | ··········o·WEIGHTS | 50 | ··········o·WEIGHTS |
| 51 | ····················WEIGHTS {Real} ... | 51 | ····················WEIGHTS {Real} ... |
| 52 | ····················Specify·weights·of·atoms·building·the·subset. | 52 | ····················Specify·weights·of·atoms·building·the·subset. |
| 53 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of | 53 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 54 | ····················reals. | 54 | ····················reals. |
| 55 | =============================================================================== | 55 | =============================================================================== |
| 56 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 56 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 57 | page | 57 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 133 | ······<hr> | 133 | ······<hr> |
| 134 | ······<table·class="default"·summary="footer"> | 134 | ······<table·class="default"·summary="footer"> |
| 135 | ·········<tr> | 135 | ·········<tr> |
| 136 | ············<td·align="left"> | 136 | ············<td·align="left"> |
| 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ··············· | 140 | ···············7.1.2024) |
| 141 | ··············· | 141 | ··············· |
| 142 | ············</td> | 142 | ············</td> |
| 143 | ·········</tr> | 143 | ·········</tr> |
| 144 | ······</table> | 144 | ······</table> |
| 145 | ···</body> | 145 | ···</body> |
| 146 | </html> | 146 | </html> |
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| 331 | ······<hr> | 331 | ······<hr> |
| 332 | ······<table·class="default"·summary="footer"> | 332 | ······<table·class="default"·summary="footer"> |
| 333 | ·········<tr> | 333 | ·········<tr> |
| 334 | ············<td·align="left"> | 334 | ············<td·align="left"> |
| 335 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 335 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 336 | ············<td·align="right"> | 336 | ············<td·align="right"> |
| 337 | ···············(Last·update: | 337 | ···············(Last·update: |
| 338 | ··············· | 338 | ···············7.1.2024) |
| 339 | ··············· | 339 | ··············· |
| 340 | ············</td> | 340 | ············</td> |
| 341 | ·········</tr> | 341 | ·········</tr> |
| 342 | ······</table> | 342 | ······</table> |
| 343 | ···</body> | 343 | ···</body> |
| 344 | </html> | 344 | </html> |
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| 96 | ······<hr> | 96 | ······<hr> |
| 97 | ······<table·class="default"·summary="footer"> | 97 | ······<table·class="default"·summary="footer"> |
| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 11 | ······/·COLVAR·/·U | 11 | ······/·COLVAR·/·U |
| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·MIXED | 14 | ··········o·MIXED |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 174 | ······<hr> | 174 | ······<hr> |
| 175 | ······<table·class="default"·summary="footer"> | 175 | ······<table·class="default"·summary="footer"> |
| 176 | ·········<tr> | 176 | ·········<tr> |
| 177 | ············<td·align="left"> | 177 | ············<td·align="left"> |
| 178 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 178 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 179 | ············<td·align="right"> | 179 | ············<td·align="right"> |
| 180 | ···············(Last·update: | 180 | ···············(Last·update: |
| 181 | ··············· | 181 | ···············7.1.2024) |
| 182 | ··············· | 182 | ··············· |
| 183 | ············</td> | 183 | ············</td> |
| 184 | ·········</tr> | 184 | ·········</tr> |
| 185 | ······</table> | 185 | ······</table> |
| 186 | ···</body> | 186 | ···</body> |
| 187 | </html> | 187 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 317 | ······<hr> | 317 | ······<hr> |
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| 319 | ·········<tr> | 319 | ·········<tr> |
| 320 | ············<td·align="left"> | 320 | ············<td·align="left"> |
| 321 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 321 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 322 | ············<td·align="right"> | 322 | ············<td·align="right"> |
| 323 | ···············(Last·update: | 323 | ···············(Last·update: |
| 324 | ··············· | 324 | ···············7.1.2024) |
| 325 | ··············· | 325 | ··············· |
| 326 | ············</td> | 326 | ············</td> |
| 327 | ·········</tr> | 327 | ·········</tr> |
| 328 | ······</table> | 328 | ······</table> |
| 329 | ···</body> | 329 | ···</body> |
| 330 | </html> | 330 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 375 | ······<hr> | 375 | ······<hr> |
| 376 | ······<table·class="default"·summary="footer"> | 376 | ······<table·class="default"·summary="footer"> |
| 377 | ·········<tr> | 377 | ·········<tr> |
| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
| 385 | ·········</tr> | 385 | ·········</tr> |
| 386 | ······</table> | 386 | ······</table> |
| 387 | ···</body> | 387 | ···</body> |
| 388 | </html> | 388 | </html> |
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| 119 | ······<hr> | 119 | ······<hr> |
| 120 | ······<table·class="default"·summary="footer"> | 120 | ······<table·class="default"·summary="footer"> |
| 121 | ·········<tr> | 121 | ·········<tr> |
| 122 | ············<td·align="left"> | 122 | ············<td·align="left"> |
| 123 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 123 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 124 | ············<td·align="right"> | 124 | ············<td·align="right"> |
| 125 | ···············(Last·update: | 125 | ···············(Last·update: |
| 126 | ··············· | 126 | ···············7.1.2024) |
| 127 | ··············· | 127 | ··············· |
| 128 | ············</td> | 128 | ············</td> |
| 129 | ·········</tr> | 129 | ·········</tr> |
| 130 | ······</table> | 130 | ······</table> |
| 131 | ···</body> | 131 | ···</body> |
| 132 | </html> | 132 | </html> |
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| 35 | ··········o·U | 35 | ··········o·U |
| 36 | ··········o·WC | 36 | ··········o·WC |
| 37 | ··········o·XYZ_DIAG | 37 | ··········o·XYZ_DIAG |
| 38 | ··········o·XYZ_OUTERDIAG | 38 | ··········o·XYZ_OUTERDIAG |
| 39 | ····*·****·Keywords·**** | 39 | ····*·****·Keywords·**** |
| 40 | ··········o·none | 40 | ··········o·none |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 295 | ······<hr> | 295 | ······<hr> |
| 296 | ······<table·class="default"·summary="footer"> | 296 | ······<table·class="default"·summary="footer"> |
| 297 | ·········<tr> | 297 | ·········<tr> |
| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
| 301 | ···············(Last·update: | 301 | ···············(Last·update: |
| 302 | ··············· | 302 | ···············7.1.2024) |
| 303 | ··············· | 303 | ··············· |
| 304 | ············</td> | 304 | ············</td> |
| 305 | ·········</tr> | 305 | ·········</tr> |
| 306 | ······</table> | 306 | ······</table> |
| 307 | ···</body> | 307 | ···</body> |
| 308 | </html> | 308 | </html> |
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| 248 | ······<hr> | 248 | ······<hr> |
| 249 | ······<table·class="default"·summary="footer"> | 249 | ······<table·class="default"·summary="footer"> |
| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 427 | ······<hr> | 427 | ······<hr> |
| 428 | ······<table·class="default"·summary="footer"> | 428 | ······<table·class="default"·summary="footer"> |
| 429 | ·········<tr> | 429 | ·········<tr> |
| 430 | ············<td·align="left"> | 430 | ············<td·align="left"> |
| 431 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 431 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 432 | ············<td·align="right"> | 432 | ············<td·align="right"> |
| 433 | ···············(Last·update: | 433 | ···············(Last·update: |
| 434 | ··············· | 434 | ···············7.1.2024) |
| 435 | ··············· | 435 | ··············· |
| 436 | ············</td> | 436 | ············</td> |
| 437 | ·········</tr> | 437 | ·········</tr> |
| 438 | ······</table> | 438 | ······</table> |
| 439 | ···</body> | 439 | ···</body> |
| 440 | </html> | 440 | </html> |
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| 248 | ······<hr> | 248 | ······<hr> |
| 249 | ······<table·class="default"·summary="footer"> | 249 | ······<table·class="default"·summary="footer"> |
| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 557 | ······<hr> | 557 | ······<hr> |
| 558 | ······<table·class="default"·summary="footer"> | 558 | ······<table·class="default"·summary="footer"> |
| 559 | ·········<tr> | 559 | ·········<tr> |
| 560 | ············<td·align="left"> | 560 | ············<td·align="left"> |
| 561 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 561 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 562 | ············<td·align="right"> | 562 | ············<td·align="right"> |
| 563 | ···············(Last·update: | 563 | ···············(Last·update: |
| 564 | ··············· | 564 | ···············7.1.2024) |
| 565 | ··············· | 565 | ··············· |
| 566 | ············</td> | 566 | ············</td> |
| 567 | ·········</tr> | 567 | ·········</tr> |
| 568 | ······</table> | 568 | ······</table> |
| 569 | ···</body> | 569 | ···</body> |
| 570 | </html> | 570 | </html> |
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| 115 | ·················function. | 115 | ·················function. |
| 116 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 116 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 117 | ·················real. | 117 | ·················real. |
| 118 | ·················Default·value:·3.00000000E+000 | 118 | ·················Default·value:·3.00000000E+000 |
| 119 | ·················Default_unit:[bohr] | 119 | ·················Default_unit:[bohr] |
| 120 | ·················Alias·names·for·this·keyword:·R_0_B | 120 | ·················Alias·names·for·this·keyword:·R_0_B |
| 121 | =============================================================================== | 121 | =============================================================================== |
| 122 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 122 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 123 | page | 123 | page |
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| 248 | ······<hr> | 248 | ······<hr> |
| 249 | ······<table·class="default"·summary="footer"> | 249 | ······<table·class="default"·summary="footer"> |
| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 231 | ······<hr> | 231 | ······<hr> |
| 232 | ······<table·class="default"·summary="footer"> | 232 | ······<table·class="default"·summary="footer"> |
| 233 | ·········<tr> | 233 | ·········<tr> |
| 234 | ············<td·align="left"> | 234 | ············<td·align="left"> |
| 235 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 235 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 236 | ············<td·align="right"> | 236 | ············<td·align="right"> |
| 237 | ···············(Last·update: | 237 | ···············(Last·update: |
| 238 | ··············· | 238 | ···············7.1.2024) |
| 239 | ··············· | 239 | ··············· |
| 240 | ············</td> | 240 | ············</td> |
| 241 | ·········</tr> | 241 | ·········</tr> |
| 242 | ······</table> | 242 | ······</table> |
| 243 | ···</body> | 243 | ···</body> |
| 244 | </html> | 244 | </html> |
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| 39 | ·····················o···Y | 39 | ·····················o···Y |
| 40 | ·····························Without·description,·yet. | 40 | ·····························Without·description,·yet. |
| 41 | ·····················o···YZ | 41 | ·····················o···YZ |
| 42 | ·····························Without·description,·yet. | 42 | ·····························Without·description,·yet. |
| 43 | ·····················o···Z | 43 | ·····················o···Z |
| 44 | ·····························Without·description,·yet. | 44 | ·····························Without·description,·yet. |
| 45 | =============================================================================== | 45 | =============================================================================== |
| 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 47 | page | 47 | page |
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| 558 | ······<hr> | 558 | ······<hr> |
| 559 | ······<table·class="default"·summary="footer"> | 559 | ······<table·class="default"·summary="footer"> |
| 560 | ·········<tr> | 560 | ·········<tr> |
| 561 | ············<td·align="left"> | 561 | ············<td·align="left"> |
| 562 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 562 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 563 | ············<td·align="right"> | 563 | ············<td·align="right"> |
| 564 | ···············(Last·update: | 564 | ···············(Last·update: |
| 565 | ··············· | 565 | ···············7.1.2024) |
| 566 | ··············· | 566 | ··············· |
| 567 | ············</td> | 567 | ············</td> |
| 568 | ·········</tr> | 568 | ·········</tr> |
| 569 | ······</table> | 569 | ······</table> |
| 570 | ···</body> | 570 | ···</body> |
| 571 | </html> | 571 | </html> |
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| 777 | ·········<tr> | 777 | ·········<tr> |
| 778 | ············<td·align="left"> | 778 | ············<td·align="left"> |
| 779 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 779 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 780 | ············<td·align="right"> | 780 | ············<td·align="right"> |
| 781 | ···············(Last·update: | 781 | ···············(Last·update: |
| 782 | ··············· | 782 | ···············7.1.2024) |
| 783 | ··············· | 783 | ··············· |
| 784 | ············</td> | 784 | ············</td> |
| 785 | ·········</tr> | 785 | ·········</tr> |
| 786 | ······</table> | 786 | ······</table> |
| 787 | ···</body> | 787 | ···</body> |
| 788 | </html> | 788 | </html> |
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| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 136 | ············<td·align="left"> | 136 | ············<td·align="left"> |
| 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ··············· | 140 | ···············7.1.2024) |
| 141 | ··············· | 141 | ··············· |
| 142 | ············</td> | 142 | ············</td> |
| 143 | ·········</tr> | 143 | ·········</tr> |
| 144 | ······</table> | 144 | ······</table> |
| 145 | ···</body> | 145 | ···</body> |
| 146 | </html> | 146 | </html> |
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| 218 | ·········<tr> | 218 | ·········<tr> |
| 219 | ············<td·align="left"> | 219 | ············<td·align="left"> |
| 220 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 220 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 221 | ············<td·align="right"> | 221 | ············<td·align="right"> |
| 222 | ···············(Last·update: | 222 | ···············(Last·update: |
| 223 | ··············· | 223 | ···············7.1.2024) |
| 224 | ··············· | 224 | ··············· |
| 225 | ············</td> | 225 | ············</td> |
| 226 | ·········</tr> | 226 | ·········</tr> |
| 227 | ······</table> | 227 | ······</table> |
| 228 | ···</body> | 228 | ···</body> |
| 229 | </html> | 229 | </html> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 13 | ····*·This·section·cannot·be·repeated. | 13 | ····*·This·section·cannot·be·repeated. |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·PLANE | 15 | ··········o·PLANE |
| 16 | ··········o·POINT | 16 | ··········o·POINT |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 215 | ·········<tr> | 215 | ·········<tr> |
| 216 | ············<td·align="left"> | 216 | ············<td·align="left"> |
| 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
| 221 | ··············· | 221 | ··············· |
| 222 | ············</td> | 222 | ············</td> |
| 223 | ·········</tr> | 223 | ·········</tr> |
| 224 | ······</table> | 224 | ······</table> |
| 225 | ···</body> | 225 | ···</body> |
| 226 | </html> | 226 | </html> |
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| 132 | ·········<tr> | 132 | ·········<tr> |
| 133 | ············<td·align="left"> | 133 | ············<td·align="left"> |
| 134 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 134 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 135 | ············<td·align="right"> | 135 | ············<td·align="right"> |
| 136 | ···············(Last·update: | 136 | ···············(Last·update: |
| 137 | ··············· | 137 | ···············7.1.2024) |
| 138 | ··············· | 138 | ··············· |
| 139 | ············</td> | 139 | ············</td> |
| 140 | ·········</tr> | 140 | ·········</tr> |
| 141 | ······</table> | 141 | ······</table> |
| 142 | ···</body> | 142 | ···</body> |
| 143 | </html> | 143 | </html> |
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| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 431 | ·········<tr> | 431 | ·········<tr> |
| 432 | ············<td·align="left"> | 432 | ············<td·align="left"> |
| 433 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 433 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 434 | ············<td·align="right"> | 434 | ············<td·align="right"> |
| 435 | ···············(Last·update: | 435 | ···············(Last·update: |
| 436 | ··············· | 436 | ···············7.1.2024) |
| 437 | ··············· | 437 | ··············· |
| 438 | ············</td> | 438 | ············</td> |
| 439 | ·········</tr> | 439 | ·········</tr> |
| 440 | ······</table> | 440 | ······</table> |
| 441 | ···</body> | 441 | ···</body> |
| 442 | </html> | 442 | </html> |
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| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 559 | ······<hr> | 559 | ······<hr> |
| 560 | ······<table·class="default"·summary="footer"> | 560 | ······<table·class="default"·summary="footer"> |
| 561 | ·········<tr> | 561 | ·········<tr> |
| 562 | ············<td·align="left"> | 562 | ············<td·align="left"> |
| 563 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 563 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 564 | ············<td·align="right"> | 564 | ············<td·align="right"> |
| 565 | ···············(Last·update: | 565 | ···············(Last·update: |
| 566 | ··············· | 566 | ···············7.1.2024) |
| 567 | ··············· | 567 | ··············· |
| 568 | ············</td> | 568 | ············</td> |
| 569 | ·········</tr> | 569 | ·········</tr> |
| 570 | ······</table> | 570 | ······</table> |
| 571 | ···</body> | 571 | ···</body> |
| 572 | </html> | 572 | </html> |
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| 116 | ·················function. | 116 | ·················function. |
| 117 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 117 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 118 | ·················real. | 118 | ·················real. |
| 119 | ·················Default·value:·3.00000000E+000 | 119 | ·················Default·value:·3.00000000E+000 |
| 120 | ·················Default_unit:[bohr] | 120 | ·················Default_unit:[bohr] |
| 121 | ·················Alias·names·for·this·keyword:·R_0_B | 121 | ·················Alias·names·for·this·keyword:·R_0_B |
| 122 | =============================================================================== | 122 | =============================================================================== |
| 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 124 | page | 124 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 233 | ······<hr> | 233 | ······<hr> |
| 234 | ······<table·class="default"·summary="footer"> | 234 | ······<table·class="default"·summary="footer"> |
| 235 | ·········<tr> | 235 | ·········<tr> |
| 236 | ············<td·align="left"> | 236 | ············<td·align="left"> |
| 237 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 237 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 238 | ············<td·align="right"> | 238 | ············<td·align="right"> |
| 239 | ···············(Last·update: | 239 | ···············(Last·update: |
| 240 | ··············· | 240 | ···············7.1.2024) |
| 241 | ··············· | 241 | ··············· |
| 242 | ············</td> | 242 | ············</td> |
| 243 | ·········</tr> | 243 | ·········</tr> |
| 244 | ······</table> | 244 | ······</table> |
| 245 | ···</body> | 245 | ···</body> |
| 246 | </html> | 246 | </html> |
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| 40 | ·····················o···Y | 40 | ·····················o···Y |
| 41 | ·····························Without·description,·yet. | 41 | ·····························Without·description,·yet. |
| 42 | ·····················o···YZ | 42 | ·····················o···YZ |
| 43 | ·····························Without·description,·yet. | 43 | ·····························Without·description,·yet. |
| 44 | ·····················o···Z | 44 | ·····················o···Z |
| 45 | ·····························Without·description,·yet. | 45 | ·····························Without·description,·yet. |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 204 | ······<hr> | 204 | ······<hr> |
| 205 | ······<table·class="default"·summary="footer"> | 205 | ······<table·class="default"·summary="footer"> |
| 206 | ·········<tr> | 206 | ·········<tr> |
| 207 | ············<td·align="left"> | 207 | ············<td·align="left"> |
| 208 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 208 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 209 | ············<td·align="right"> | 209 | ············<td·align="right"> |
| 210 | ···············(Last·update: | 210 | ···············(Last·update: |
| 211 | ··············· | 211 | ···············7.1.2024) |
| 212 | ··············· | 212 | ··············· |
| 213 | ············</td> | 213 | ············</td> |
| 214 | ·········</tr> | 214 | ·········</tr> |
| 215 | ······</table> | 215 | ······</table> |
| 216 | ···</body> | 216 | ···</body> |
| 217 | </html> | 217 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 210 | ······<hr> | 210 | ······<hr> |
| 211 | ······<table·class="default"·summary="footer"> | 211 | ······<table·class="default"·summary="footer"> |
| 212 | ·········<tr> | 212 | ·········<tr> |
| 213 | ············<td·align="left"> | 213 | ············<td·align="left"> |
| 214 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 214 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 215 | ············<td·align="right"> | 215 | ············<td·align="right"> |
| 216 | ···············(Last·update: | 216 | ···············(Last·update: |
| 217 | ··············· | 217 | ···············7.1.2024) |
| 218 | ··············· | 218 | ··············· |
| 219 | ············</td> | 219 | ············</td> |
| 220 | ·········</tr> | 220 | ·········</tr> |
| 221 | ······</table> | 221 | ······</table> |
| 222 | ···</body> | 222 | ···</body> |
| 223 | </html> | 223 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 162 | ······<hr> | 162 | ······<hr> |
| 163 | ······<table·class="default"·summary="footer"> | 163 | ······<table·class="default"·summary="footer"> |
| 164 | ·········<tr> | 164 | ·········<tr> |
| 165 | ············<td·align="left"> | 165 | ············<td·align="left"> |
| 166 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 166 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 167 | ············<td·align="right"> | 167 | ············<td·align="right"> |
| 168 | ···············(Last·update: | 168 | ···············(Last·update: |
| 169 | ··············· | 169 | ···············7.1.2024) |
| 170 | ··············· | 170 | ··············· |
| 171 | ············</td> | 171 | ············</td> |
| 172 | ·········</tr> | 172 | ·········</tr> |
| 173 | ······</table> | 173 | ······</table> |
| 174 | ···</body> | 174 | ···</body> |
| 175 | </html> | 175 | </html> |
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| 25 | ··················Alias·names·for·this·keyword:·POINTS | 25 | ··················Alias·names·for·this·keyword:·POINTS |
| 26 | ··········o·KINDS | 26 | ··········o·KINDS |
| 27 | ··················KINDS {Word} ... | 27 | ··················KINDS {Word} ... |
| 28 | ··················Specify·alternatively·kinds·of·atoms·defining·the·gyration | 28 | ··················Specify·alternatively·kinds·of·atoms·defining·the·gyration |
| 29 | ··················radius. | 29 | ··················radius. |
| 30 | ··················This·keyword·can·be·repeated·and·it·expects·a·list·of·words. | 30 | ··················This·keyword·can·be·repeated·and·it·expects·a·list·of·words. |
| 31 | =============================================================================== | 31 | =============================================================================== |
| 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 33 | page | 33 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 244 | ······<hr> | 244 | ······<hr> |
| 245 | ······<table·class="default"·summary="footer"> | 245 | ······<table·class="default"·summary="footer"> |
| 246 | ·········<tr> | 246 | ·········<tr> |
| 247 | ············<td·align="left"> | 247 | ············<td·align="left"> |
| 248 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 248 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 249 | ············<td·align="right"> | 249 | ············<td·align="right"> |
| 250 | ···············(Last·update: | 250 | ···············(Last·update: |
| 251 | ··············· | 251 | ···············7.1.2024) |
| 252 | ··············· | 252 | ··············· |
| 253 | ············</td> | 253 | ············</td> |
| 254 | ·········</tr> | 254 | ·········</tr> |
| 255 | ······</table> | 255 | ······</table> |
| 256 | ···</body> | 256 | ···</body> |
| 257 | </html> | 257 | </html> |
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| 42 | ··········o·SHIFT | 42 | ··········o·SHIFT |
| 43 | ··················SHIFT {Real} | 43 | ··················SHIFT {Real} |
| 44 | ··················Parameter·used·for·shifting·each·term·in·the·sum | 44 | ··················Parameter·used·for·shifting·each·term·in·the·sum |
| 45 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 45 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 46 | ··················real. | 46 | ··················real. |
| 47 | ··················Default·value:·5.00000000E-001 | 47 | ··················Default·value:·5.00000000E-001 |
| 48 | =============================================================================== | 48 | =============================================================================== |
| 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 50 | page | 50 | page |
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| 515 | ······<hr> | 515 | ······<hr> |
| 516 | ······<table·class="default"·summary="footer"> | 516 | ······<table·class="default"·summary="footer"> |
| 517 | ·········<tr> | 517 | ·········<tr> |
| 518 | ············<td·align="left"> | 518 | ············<td·align="left"> |
| 519 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 519 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 520 | ············<td·align="right"> | 520 | ············<td·align="right"> |
| 521 | ···············(Last·update: | 521 | ···············(Last·update: |
| 522 | ··············· | 522 | ···············7.1.2024) |
| 523 | ··············· | 523 | ··············· |
| 524 | ············</td> | 524 | ············</td> |
| 525 | ·········</tr> | 525 | ·········</tr> |
| 526 | ······</table> | 526 | ······</table> |
| 527 | ···</body> | 527 | ···</body> |
| 528 | </html> | 528 | </html> |
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| 564 | ······<hr> | 564 | ······<hr> |
| 565 | ······<table·class="default"·summary="footer"> | 565 | ······<table·class="default"·summary="footer"> |
| 566 | ·········<tr> | 566 | ·········<tr> |
| 567 | ············<td·align="left"> | 567 | ············<td·align="left"> |
| 568 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 568 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 569 | ············<td·align="right"> | 569 | ············<td·align="right"> |
| 570 | ···············(Last·update: | 570 | ···············(Last·update: |
| 571 | ··············· | 571 | ···············7.1.2024) |
| 572 | ··············· | 572 | ··············· |
| 573 | ············</td> | 573 | ············</td> |
| 574 | ·········</tr> | 574 | ·········</tr> |
| 575 | ······</table> | 575 | ······</table> |
| 576 | ···</body> | 576 | ···</body> |
| 577 | </html> | 577 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 430 | ······<hr> | 430 | ······<hr> |
| 431 | ······<table·class="default"·summary="footer"> | 431 | ······<table·class="default"·summary="footer"> |
| 432 | ·········<tr> | 432 | ·········<tr> |
| 433 | ············<td·align="left"> | 433 | ············<td·align="left"> |
| 434 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 434 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 435 | ············<td·align="right"> | 435 | ············<td·align="right"> |
| 436 | ···············(Last·update: | 436 | ···············(Last·update: |
| 437 | ··············· | 437 | ···············7.1.2024) |
| 438 | ··············· | 438 | ··············· |
| 439 | ············</td> | 439 | ············</td> |
| 440 | ·········</tr> | 440 | ·········</tr> |
| 441 | ······</table> | 441 | ······</table> |
| 442 | ···</body> | 442 | ···</body> |
| 443 | </html> | 443 | </html> |
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| 85 | ··················SIGMA {Real} | 85 | ··················SIGMA {Real} |
| 86 | ··················Specify·the·gaussian·width·of·used·to·build·the·population | 86 | ··················Specify·the·gaussian·width·of·used·to·build·the·population |
| 87 | ··················istogram. | 87 | ··················istogram. |
| 88 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 88 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 89 | ··················real. | 89 | ··················real. |
| 90 | ··················Default·value:·5.00000000E-001 | 90 | ··················Default·value:·5.00000000E-001 |
| 91 | =============================================================================== | 91 | =============================================================================== |
| 92 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 92 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 93 | page | 93 | page |
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| 736 | ······<hr> | 736 | ······<hr> |
| 737 | ······<table·class="default"·summary="footer"> | 737 | ······<table·class="default"·summary="footer"> |
| 738 | ·········<tr> | 738 | ·········<tr> |
| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
| 746 | ·········</tr> | 746 | ·········</tr> |
| 747 | ······</table> | 747 | ······</table> |
| 748 | ···</body> | 748 | ···</body> |
| 749 | </html> | 749 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 384 | ······<hr> | 384 | ······<hr> |
| 385 | ······<table·class="default"·summary="footer"> | 385 | ······<table·class="default"·summary="footer"> |
| 386 | ·········<tr> | 386 | ·········<tr> |
| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
| 392 | ··············· | 392 | ··············· |
| 393 | ············</td> | 393 | ············</td> |
| 394 | ·········</tr> | 394 | ·········</tr> |
| 395 | ······</table> | 395 | ······</table> |
| 396 | ···</body> | 396 | ···</body> |
| 397 | </html> | 397 | </html> |
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| 96 | ······<hr> | 96 | ······<hr> |
| 97 | ······<table·class="default"·summary="footer"> | 97 | ······<table·class="default"·summary="footer"> |
| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 11 | ······DISTANCE_FROM_PATH·/·COLVAR·/·PRINT | 11 | ······DISTANCE_FROM_PATH·/·COLVAR·/·PRINT |
| 12 | ····*·This·section·can·be·repeated. | 12 | ····*·This·section·can·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 309 | ······<hr> | 309 | ······<hr> |
| 310 | ······<table·class="default"·summary="footer"> | 310 | ······<table·class="default"·summary="footer"> |
| 311 | ·········<tr> | 311 | ·········<tr> |
| 312 | ············<td·align="left"> | 312 | ············<td·align="left"> |
| 313 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 313 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
| 315 | ···············(Last·update: | 315 | ···············(Last·update: |
| 316 | ··············· | 316 | ···············7.1.2024) |
| 317 | ··············· | 317 | ··············· |
| 318 | ············</td> | 318 | ············</td> |
| 319 | ·········</tr> | 319 | ·········</tr> |
| 320 | ······</table> | 320 | ······</table> |
| 321 | ···</body> | 321 | ···</body> |
| 322 | </html> | 322 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 169 | ······<hr> | 169 | ······<hr> |
| 170 | ······<table·class="default"·summary="footer"> | 170 | ······<table·class="default"·summary="footer"> |
| 171 | ·········<tr> | 171 | ·········<tr> |
| 172 | ············<td·align="left"> | 172 | ············<td·align="left"> |
| 173 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 173 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 174 | ············<td·align="right"> | 174 | ············<td·align="right"> |
| 175 | ···············(Last·update: | 175 | ···············(Last·update: |
| 176 | ··············· | 176 | ···············7.1.2024) |
| 177 | ··············· | 177 | ··············· |
| 178 | ············</td> | 178 | ············</td> |
| 179 | ·········</tr> | 179 | ·········</tr> |
| 180 | ······</table> | 180 | ······</table> |
| 181 | ···</body> | 181 | ···</body> |
| 182 | </html> | 182 | </html> |
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| 131 | ······<hr> | 131 | ······<hr> |
| 132 | ······<table·class="default"·summary="footer"> | 132 | ······<table·class="default"·summary="footer"> |
| 133 | ·········<tr> | 133 | ·········<tr> |
| 134 | ············<td·align="left"> | 134 | ············<td·align="left"> |
| 135 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 135 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
| 138 | ··············· | 138 | ···············7.1.2024) |
| 139 | ··············· | 139 | ··············· |
| 140 | ············</td> | 140 | ············</td> |
| 141 | ·········</tr> | 141 | ·········</tr> |
| 142 | ······</table> | 142 | ······</table> |
| 143 | ···</body> | 143 | ···</body> |
| 144 | </html> | 144 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 266 | ······<hr> | 266 | ······<hr> |
| 267 | ······<table·class="default"·summary="footer"> | 267 | ······<table·class="default"·summary="footer"> |
| 268 | ·········<tr> | 268 | ·········<tr> |
| 269 | ············<td·align="left"> | 269 | ············<td·align="left"> |
| 270 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 270 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 271 | ············<td·align="right"> | 271 | ············<td·align="right"> |
| 272 | ···············(Last·update: | 272 | ···············(Last·update: |
| 273 | ··············· | 273 | ···············7.1.2024) |
| 274 | ··············· | 274 | ··············· |
| 275 | ············</td> | 275 | ············</td> |
| 276 | ·········</tr> | 276 | ·········</tr> |
| 277 | ······</table> | 277 | ······</table> |
| 278 | ···</body> | 278 | ···</body> |
| 279 | </html> | 279 | </html> |
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| 49 | ····································Without·description,·yet. | 49 | ····································Without·description,·yet. |
| 50 | ··········o·WEIGHTS | 50 | ··········o·WEIGHTS |
| 51 | ····················WEIGHTS {Real} ... | 51 | ····················WEIGHTS {Real} ... |
| 52 | ····················Specify·weights·of·atoms·building·the·subset. | 52 | ····················Specify·weights·of·atoms·building·the·subset. |
| 53 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of | 53 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 54 | ····················reals. | 54 | ····················reals. |
| 55 | =============================================================================== | 55 | =============================================================================== |
| 56 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 56 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 57 | page | 57 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 133 | ······<hr> | 133 | ······<hr> |
| 134 | ······<table·class="default"·summary="footer"> | 134 | ······<table·class="default"·summary="footer"> |
| 135 | ·········<tr> | 135 | ·········<tr> |
| 136 | ············<td·align="left"> | 136 | ············<td·align="left"> |
| 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ··············· | 140 | ···············7.1.2024) |
| 141 | ··············· | 141 | ··············· |
| 142 | ············</td> | 142 | ············</td> |
| 143 | ·········</tr> | 143 | ·········</tr> |
| 144 | ······</table> | 144 | ······</table> |
| 145 | ···</body> | 145 | ···</body> |
| 146 | </html> | 146 | </html> |
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| 331 | ······<hr> | 331 | ······<hr> |
| 332 | ······<table·class="default"·summary="footer"> | 332 | ······<table·class="default"·summary="footer"> |
| 333 | ·········<tr> | 333 | ·········<tr> |
| 334 | ············<td·align="left"> | 334 | ············<td·align="left"> |
| 335 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 335 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 336 | ············<td·align="right"> | 336 | ············<td·align="right"> |
| 337 | ···············(Last·update: | 337 | ···············(Last·update: |
| 338 | ··············· | 338 | ···············7.1.2024) |
| 339 | ··············· | 339 | ··············· |
| 340 | ············</td> | 340 | ············</td> |
| 341 | ·········</tr> | 341 | ·········</tr> |
| 342 | ······</table> | 342 | ······</table> |
| 343 | ···</body> | 343 | ···</body> |
| 344 | </html> | 344 | </html> |
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| 96 | ······<hr> | 96 | ······<hr> |
| 97 | ······<table·class="default"·summary="footer"> | 97 | ······<table·class="default"·summary="footer"> |
| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 11 | ······DISTANCE_FROM_PATH·/·COLVAR·/·U | 11 | ······DISTANCE_FROM_PATH·/·COLVAR·/·U |
| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·MIXED | 14 | ··········o·MIXED |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 174 | ······<hr> | 174 | ······<hr> |
| 175 | ······<table·class="default"·summary="footer"> | 175 | ······<table·class="default"·summary="footer"> |
| 176 | ·········<tr> | 176 | ·········<tr> |
| 177 | ············<td·align="left"> | 177 | ············<td·align="left"> |
| 178 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 178 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 179 | ············<td·align="right"> | 179 | ············<td·align="right"> |
| 180 | ···············(Last·update: | 180 | ···············(Last·update: |
| 181 | ··············· | 181 | ···············7.1.2024) |
| 182 | ··············· | 182 | ··············· |
| 183 | ············</td> | 183 | ············</td> |
| 184 | ·········</tr> | 184 | ·········</tr> |
| 185 | ······</table> | 185 | ······</table> |
| 186 | ···</body> | 186 | ···</body> |
| 187 | </html> | 187 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 317 | ······<hr> | 317 | ······<hr> |
| 318 | ······<table·class="default"·summary="footer"> | 318 | ······<table·class="default"·summary="footer"> |
| 319 | ·········<tr> | 319 | ·········<tr> |
| 320 | ············<td·align="left"> | 320 | ············<td·align="left"> |
| 321 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 321 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 322 | ············<td·align="right"> | 322 | ············<td·align="right"> |
| 323 | ···············(Last·update: | 323 | ···············(Last·update: |
| 324 | ··············· | 324 | ···············7.1.2024) |
| 325 | ··············· | 325 | ··············· |
| 326 | ············</td> | 326 | ············</td> |
| 327 | ·········</tr> | 327 | ·········</tr> |
| 328 | ······</table> | 328 | ······</table> |
| 329 | ···</body> | 329 | ···</body> |
| 330 | </html> | 330 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 375 | ······<hr> | 375 | ······<hr> |
| 376 | ······<table·class="default"·summary="footer"> | 376 | ······<table·class="default"·summary="footer"> |
| 377 | ·········<tr> | 377 | ·········<tr> |
| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
| 385 | ·········</tr> | 385 | ·········</tr> |
| 386 | ······</table> | 386 | ······</table> |
| 387 | ···</body> | 387 | ···</body> |
| 388 | </html> | 388 | </html> |
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| 119 | ······<hr> | 119 | ······<hr> |
| 120 | ······<table·class="default"·summary="footer"> | 120 | ······<table·class="default"·summary="footer"> |
| 121 | ·········<tr> | 121 | ·········<tr> |
| 122 | ············<td·align="left"> | 122 | ············<td·align="left"> |
| 123 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 123 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 124 | ············<td·align="right"> | 124 | ············<td·align="right"> |
| 125 | ···············(Last·update: | 125 | ···············(Last·update: |
| 126 | ··············· | 126 | ···············7.1.2024) |
| 127 | ··············· | 127 | ··············· |
| 128 | ············</td> | 128 | ············</td> |
| 129 | ·········</tr> | 129 | ·········</tr> |
| 130 | ······</table> | 130 | ······</table> |
| 131 | ···</body> | 131 | ···</body> |
| 132 | </html> | 132 | </html> |
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| 35 | ··········o·U | 35 | ··········o·U |
| 36 | ··········o·WC | 36 | ··········o·WC |
| 37 | ··········o·XYZ_DIAG | 37 | ··········o·XYZ_DIAG |
| 38 | ··········o·XYZ_OUTERDIAG | 38 | ··········o·XYZ_OUTERDIAG |
| 39 | ····*·****·Keywords·**** | 39 | ····*·****·Keywords·**** |
| 40 | ··········o·none | 40 | ··········o·none |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 125 | ······<hr> | 125 | ······<hr> |
| 126 | ······<table·class="default"·summary="footer"> | 126 | ······<table·class="default"·summary="footer"> |
| 127 | ·········<tr> | 127 | ·········<tr> |
| 128 | ············<td·align="left"> | 128 | ············<td·align="left"> |
| 129 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 129 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 130 | ············<td·align="right"> | 130 | ············<td·align="right"> |
| 131 | ···············(Last·update: | 131 | ···············(Last·update: |
| 132 | ··············· | 132 | ···············7.1.2024) |
| 133 | ··············· | 133 | ··············· |
| 134 | ············</td> | 134 | ············</td> |
| 135 | ·········</tr> | 135 | ·········</tr> |
| 136 | ······</table> | 136 | ······</table> |
| 137 | ···</body> | 137 | ···</body> |
| 138 | </html> | 138 | </html> |
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| 00007450:·663d·2268·7474·7073·3a2f·2f77·7777·2e63··f="https://www.c | 00007450:·663d·2268·7474·7073·3a2f·2f77·7777·2e63··f="https://www.c | ||
| 00007460:·7032·6b2e·6f72·6722·3e43·5032·4b20·686f··p2k.org">CP2K·ho | 00007460:·7032·6b2e·6f72·6722·3e43·5032·4b20·686f··p2k.org">CP2K·ho | ||
| 00007470:·6d65·2070·6167·653c·2f61·3e3c·2f74·643e··me·page</a></td> | 00007470:·6d65·2070·6167·653c·2f61·3e3c·2f74·643e··me·page</a></td> | ||
| 00007480:·0a20·2020·2020·2020·2020·2020·203c·7464··.············<td | 00007480:·0a20·2020·2020·2020·2020·2020·203c·7464··.············<td | ||
| 00007490:·2061·6c69·676e·3d22·7269·6768·7422·3e0a···align="right">. | 00007490:·2061·6c69·676e·3d22·7269·6768·7422·3e0a···align="right">. | ||
| 000074a0:·2020·2020·2020·2020·2020·2020·2020·2028·················( | 000074a0:·2020·2020·2020·2020·2020·2020·2020·2028·················( | ||
| 000074b0:·4c61·7374·2075·7064·6174·653a·0a20·2020··Last·update:.··· | 000074b0:·4c61·7374·2075·7064·6174·653a·0a20·2020··Last·update:.··· | ||
| 000074c0:·2020·2020·2020·2020·2020·2020·3 | 000074c0:·2020·2020·2020·2020·2020·2020·372e·312e··············7.1. | ||
| 000074d0:·3230·3234·290a·2020·2020·2020·2020·2020··2024).·········· | 000074d0:·3230·3234·290a·2020·2020·2020·2020·2020··2024).·········· | ||
| 000074e0:·2020·2020·200a·2020·2020·2020·2020·2020·······.·········· | 000074e0:·2020·2020·200a·2020·2020·2020·2020·2020·······.·········· | ||
| 000074f0:·2020·3c2f·7464·3e0a·2020·2020·2020·2020····</td>.········ | 000074f0:·2020·3c2f·7464·3e0a·2020·2020·2020·2020····</td>.········ | ||
| 00007500:·203c·2f74·723e·0a20·2020·2020·203c·2f74···</tr>.······</t | 00007500:·203c·2f74·723e·0a20·2020·2020·203c·2f74···</tr>.······</t | ||
| 00007510:·6162·6c65·3e0a·2020·203c·2f62·6f64·793e··able>.···</body> | 00007510:·6162·6c65·3e0a·2020·203c·2f62·6f64·793e··able>.···</body> | ||
| 00007520:·0a3c·2f68·746d·6c3e······················.</html> | 00007520:·0a3c·2f68·746d·6c3e······················.</html> |
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| 447 | ······<hr> | 447 | ······<hr> |
| 448 | ······<table·class="default"·summary="footer"> | 448 | ······<table·class="default"·summary="footer"> |
| 449 | ·········<tr> | 449 | ·········<tr> |
| 450 | ············<td·align="left"> | 450 | ············<td·align="left"> |
| 451 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 451 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 452 | ············<td·align="right"> | 452 | ············<td·align="right"> |
| 453 | ···············(Last·update: | 453 | ···············(Last·update: |
| 454 | ··············· | 454 | ···············7.1.2024) |
| 455 | ··············· | 455 | ··············· |
| 456 | ············</td> | 456 | ············</td> |
| 457 | ·········</tr> | 457 | ·········</tr> |
| 458 | ······</table> | 458 | ······</table> |
| 459 | ···</body> | 459 | ···</body> |
| 460 | </html> | 460 | </html> |
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| 103 | ··························Default·value:·.FALSE. | 103 | ··························Default·value:·.FALSE. |
| 104 | ··········o·RANGE | 104 | ··········o·RANGE |
| 105 | ··················RANGE {Real} {Real} | 105 | ··················RANGE {Real} {Real} |
| 106 | ··················The·range·of·of·the·grid·of·the·COLVAR. | 106 | ··················The·range·of·of·the·grid·of·the·COLVAR. |
| 107 | ··················This·keyword·can·be·repeated·and·it·expects·precisely | 107 | ··················This·keyword·can·be·repeated·and·it·expects·precisely |
| 108 | ··················2 reals. | 108 | ··················2 reals. |
| 109 | =============================================================================== | 109 | =============================================================================== |
| 110 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 110 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 111 | page | 111 | page |
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| 490 | ······<hr> | 490 | ······<hr> |
| 491 | ······<table·class="default"·summary="footer"> | 491 | ······<table·class="default"·summary="footer"> |
| 492 | ·········<tr> | 492 | ·········<tr> |
| 493 | ············<td·align="left"> | 493 | ············<td·align="left"> |
| 494 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 494 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 495 | ············<td·align="right"> | 495 | ············<td·align="right"> |
| 496 | ···············(Last·update: | 496 | ···············(Last·update: |
| 497 | ··············· | 497 | ···············7.1.2024) |
| 498 | ··············· | 498 | ··············· |
| 499 | ············</td> | 499 | ············</td> |
| 500 | ·········</tr> | 500 | ·········</tr> |
| 501 | ······</table> | 501 | ······</table> |
| 502 | ···</body> | 502 | ···</body> |
| 503 | </html> | 503 | </html> |
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| 248 | ······<hr> | 248 | ······<hr> |
| 249 | ······<table·class="default"·summary="footer"> | 249 | ······<table·class="default"·summary="footer"> |
| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 202 | ······<hr> | 202 | ······<hr> |
| 203 | ······<table·class="default"·summary="footer"> | 203 | ······<table·class="default"·summary="footer"> |
| 204 | ·········<tr> | 204 | ·········<tr> |
| 205 | ············<td·align="left"> | 205 | ············<td·align="left"> |
| 206 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 206 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 207 | ············<td·align="right"> | 207 | ············<td·align="right"> |
| 208 | ···············(Last·update: | 208 | ···············(Last·update: |
| 209 | ··············· | 209 | ···············7.1.2024) |
| 210 | ··············· | 210 | ··············· |
| 211 | ············</td> | 211 | ············</td> |
| 212 | ·········</tr> | 212 | ·········</tr> |
| 213 | ······</table> | 213 | ······</table> |
| 214 | ···</body> | 214 | ···</body> |
| 215 | </html> | 215 | </html> |
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| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 208 | ······<hr> | 208 | ······<hr> |
| 209 | ······<table·class="default"·summary="footer"> | 209 | ······<table·class="default"·summary="footer"> |
| 210 | ·········<tr> | 210 | ·········<tr> |
| 211 | ············<td·align="left"> | 211 | ············<td·align="left"> |
| 212 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 212 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 213 | ············<td·align="right"> | 213 | ············<td·align="right"> |
| 214 | ···············(Last·update: | 214 | ···············(Last·update: |
| 215 | ··············· | 215 | ···············7.1.2024) |
| 216 | ··············· | 216 | ··············· |
| 217 | ············</td> | 217 | ············</td> |
| 218 | ·········</tr> | 218 | ·········</tr> |
| 219 | ······</table> | 219 | ······</table> |
| 220 | ···</body> | 220 | ···</body> |
| 221 | </html> | 221 | </html> |
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| 248 | ······<hr> | 248 | ······<hr> |
| 249 | ······<table·class="default"·summary="footer"> | 249 | ······<table·class="default"·summary="footer"> |
| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 160 | ······<hr> | 160 | ······<hr> |
| 161 | ······<table·class="default"·summary="footer"> | 161 | ······<table·class="default"·summary="footer"> |
| 162 | ·········<tr> | 162 | ·········<tr> |
| 163 | ············<td·align="left"> | 163 | ············<td·align="left"> |
| 164 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 164 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 165 | ············<td·align="right"> | 165 | ············<td·align="right"> |
| 166 | ···············(Last·update: | 166 | ···············(Last·update: |
| 167 | ··············· | 167 | ···············7.1.2024) |
| 168 | ··············· | 168 | ··············· |
| 169 | ············</td> | 169 | ············</td> |
| 170 | ·········</tr> | 170 | ·········</tr> |
| 171 | ······</table> | 171 | ······</table> |
| 172 | ···</body> | 172 | ···</body> |
| 173 | </html> | 173 | </html> |
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| 24 | ··················Alias·names·for·this·keyword:·POINTS | 24 | ··················Alias·names·for·this·keyword:·POINTS |
| 25 | ··········o·KINDS | 25 | ··········o·KINDS |
| 26 | ··················KINDS {Word} ... | 26 | ··················KINDS {Word} ... |
| 27 | ··················Specify·alternatively·kinds·of·atoms·defining·the·gyration | 27 | ··················Specify·alternatively·kinds·of·atoms·defining·the·gyration |
| 28 | ··················radius. | 28 | ··················radius. |
| 29 | ··················This·keyword·can·be·repeated·and·it·expects·a·list·of·words. | 29 | ··················This·keyword·can·be·repeated·and·it·expects·a·list·of·words. |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 32 | page | 32 | page |
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| 248 | ······<hr> | 248 | ······<hr> |
| 249 | ······<table·class="default"·summary="footer"> | 249 | ······<table·class="default"·summary="footer"> |
| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 45 | ··········o·XYZ | 45 | ··········o·XYZ |
| 46 | ················XYZ {Real} {Real} {Real} | 46 | ················XYZ {Real} {Real} {Real} |
| 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ················3 reals. | 49 | ················3 reals. |
| 50 | ················Default_unit:[bohr] | 50 | ················Default_unit:[bohr] |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 242 | ······<hr> | 242 | ······<hr> |
| 243 | ······<table·class="default"·summary="footer"> | 243 | ······<table·class="default"·summary="footer"> |
| 244 | ·········<tr> | 244 | ·········<tr> |
| 245 | ············<td·align="left"> | 245 | ············<td·align="left"> |
| 246 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 246 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 247 | ············<td·align="right"> | 247 | ············<td·align="right"> |
| 248 | ···············(Last·update: | 248 | ···············(Last·update: |
| 249 | ··············· | 249 | ···············7.1.2024) |
| 250 | ··············· | 250 | ··············· |
| 251 | ············</td> | 251 | ············</td> |
| 252 | ·········</tr> | 252 | ·········</tr> |
| 253 | ······</table> | 253 | ······</table> |
| 254 | ···</body> | 254 | ···</body> |
| 255 | </html> | 255 | </html> |
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| 41 | ··········o·SHIFT | 41 | ··········o·SHIFT |
| 42 | ··················SHIFT {Real} | 42 | ··················SHIFT {Real} |
| 43 | ··················Parameter·used·for·shifting·each·term·in·the·sum | 43 | ··················Parameter·used·for·shifting·each·term·in·the·sum |
| 44 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 44 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 45 | ··················real. | 45 | ··················real. |
| 46 | ··················Default·value:·5.00000000E-001 | 46 | ··················Default·value:·5.00000000E-001 |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 514 | ······<table·class="default"·summary="footer"> | 514 | ······<table·class="default"·summary="footer"> |
| 515 | ·········<tr> | 515 | ·········<tr> |
| 516 | ············<td·align="left"> | 516 | ············<td·align="left"> |
| 517 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 517 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 518 | ············<td·align="right"> | 518 | ············<td·align="right"> |
| 519 | ···············(Last·update: | 519 | ···············(Last·update: |
| 520 | ··············· | 520 | ···············7.1.2024) |
| 521 | ··············· | 521 | ··············· |
| 522 | ············</td> | 522 | ············</td> |
| 523 | ·········</tr> | 523 | ·········</tr> |
| 524 | ······</table> | 524 | ······</table> |
| 525 | ···</body> | 525 | ···</body> |
| 526 | </html> | 526 | </html> |
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| 564 | ·········<tr> | 564 | ·········<tr> |
| 565 | ············<td·align="left"> | 565 | ············<td·align="left"> |
| 566 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 566 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 567 | ············<td·align="right"> | 567 | ············<td·align="right"> |
| 568 | ···············(Last·update: | 568 | ···············(Last·update: |
| 569 | ··············· | 569 | ···············7.1.2024) |
| 570 | ··············· | 570 | ··············· |
| 571 | ············</td> | 571 | ············</td> |
| 572 | ·········</tr> | 572 | ·········</tr> |
| 573 | ······</table> | 573 | ······</table> |
| 574 | ···</body> | 574 | ···</body> |
| 575 | </html> | 575 | </html> |
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| 248 | ······<hr> | 248 | ······<hr> |
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| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 428 | ······<hr> | 428 | ······<hr> |
| 429 | ······<table·class="default"·summary="footer"> | 429 | ······<table·class="default"·summary="footer"> |
| 430 | ·········<tr> | 430 | ·········<tr> |
| 431 | ············<td·align="left"> | 431 | ············<td·align="left"> |
| 432 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 432 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 433 | ············<td·align="right"> | 433 | ············<td·align="right"> |
| 434 | ···············(Last·update: | 434 | ···············(Last·update: |
| 435 | ··············· | 435 | ···············7.1.2024) |
| 436 | ··············· | 436 | ··············· |
| 437 | ············</td> | 437 | ············</td> |
| 438 | ·········</tr> | 438 | ·········</tr> |
| 439 | ······</table> | 439 | ······</table> |
| 440 | ···</body> | 440 | ···</body> |
| 441 | </html> | 441 | </html> |
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| 84 | ··················SIGMA {Real} | 84 | ··················SIGMA {Real} |
| 85 | ··················Specify·the·gaussian·width·of·used·to·build·the·population | 85 | ··················Specify·the·gaussian·width·of·used·to·build·the·population |
| 86 | ··················istogram. | 86 | ··················istogram. |
| 87 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 87 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 88 | ··················real. | 88 | ··················real. |
| 89 | ··················Default·value:·5.00000000E-001 | 89 | ··················Default·value:·5.00000000E-001 |
| 90 | =============================================================================== | 90 | =============================================================================== |
| 91 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 91 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 92 | page | 92 | page |
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| 734 | ······<hr> | 734 | ······<hr> |
| 735 | ······<table·class="default"·summary="footer"> | 735 | ······<table·class="default"·summary="footer"> |
| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 382 | ······<hr> | 382 | ······<hr> |
| 383 | ······<table·class="default"·summary="footer"> | 383 | ······<table·class="default"·summary="footer"> |
| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
| 393 | ······</table> | 393 | ······</table> |
| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 94 | ······<hr> | 94 | ······<hr> |
| 95 | ······<table·class="default"·summary="footer"> | 95 | ······<table·class="default"·summary="footer"> |
| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·PRINT |
| 11 | ····*·This·section·can·be·repeated. | 11 | ····*·This·section·can·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROGRAM_RUN_INFO | 13 | ··········o·PROGRAM_RUN_INFO |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 248 | ······<hr> | 248 | ······<hr> |
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| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 45 | ··········o·XYZ | 45 | ··········o·XYZ |
| 46 | ················XYZ {Real} {Real} {Real} | 46 | ················XYZ {Real} {Real} {Real} |
| 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ················3 reals. | 49 | ················3 reals. |
| 50 | ················Default_unit:[bohr] | 50 | ················Default_unit:[bohr] |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 307 | ······<hr> | 307 | ······<hr> |
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| 309 | ·········<tr> | 309 | ·········<tr> |
| 310 | ············<td·align="left"> | 310 | ············<td·align="left"> |
| 311 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 311 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 312 | ············<td·align="right"> | 312 | ············<td·align="right"> |
| 313 | ···············(Last·update: | 313 | ···············(Last·update: |
| 314 | ··············· | 314 | ···············7.1.2024) |
| 315 | ··············· | 315 | ··············· |
| 316 | ············</td> | 316 | ············</td> |
| 317 | ·········</tr> | 317 | ·········</tr> |
| 318 | ······</table> | 318 | ······</table> |
| 319 | ···</body> | 319 | ···</body> |
| 320 | </html> | 320 | </html> |
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| 560 | ·········<tr> | 560 | ·········<tr> |
| 561 | ············<td·align="left"> | 561 | ············<td·align="left"> |
| 562 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 562 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 563 | ············<td·align="right"> | 563 | ············<td·align="right"> |
| 564 | ···············(Last·update: | 564 | ···············(Last·update: |
| 565 | ··············· | 565 | ···············7.1.2024) |
| 566 | ··············· | 566 | ··············· |
| 567 | ············</td> | 567 | ············</td> |
| 568 | ·········</tr> | 568 | ·········</tr> |
| 569 | ······</table> | 569 | ······</table> |
| 570 | ···</body> | 570 | ···</body> |
| 571 | </html> | 571 | </html> |
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| 777 | ·········<tr> | 777 | ·········<tr> |
| 778 | ············<td·align="left"> | 778 | ············<td·align="left"> |
| 779 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 779 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 780 | ············<td·align="right"> | 780 | ············<td·align="right"> |
| 781 | ···············(Last·update: | 781 | ···············(Last·update: |
| 782 | ··············· | 782 | ···············7.1.2024) |
| 783 | ··············· | 783 | ··············· |
| 784 | ············</td> | 784 | ············</td> |
| 785 | ·········</tr> | 785 | ·········</tr> |
| 786 | ······</table> | 786 | ······</table> |
| 787 | ···</body> | 787 | ···</body> |
| 788 | </html> | 788 | </html> |
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| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 136 | ············<td·align="left"> | 136 | ············<td·align="left"> |
| 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ··············· | 140 | ···············7.1.2024) |
| 141 | ··············· | 141 | ··············· |
| 142 | ············</td> | 142 | ············</td> |
| 143 | ·········</tr> | 143 | ·········</tr> |
| 144 | ······</table> | 144 | ······</table> |
| 145 | ···</body> | 145 | ···</body> |
| 146 | </html> | 146 | </html> |
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| 219 | ············<td·align="left"> | 219 | ············<td·align="left"> |
| 220 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 220 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 221 | ············<td·align="right"> | 221 | ············<td·align="right"> |
| 222 | ···············(Last·update: | 222 | ···············(Last·update: |
| 223 | ··············· | 223 | ···············7.1.2024) |
| 224 | ··············· | 224 | ··············· |
| 225 | ············</td> | 225 | ············</td> |
| 226 | ·········</tr> | 226 | ·········</tr> |
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| 228 | ···</body> | 228 | ···</body> |
| 229 | </html> | 229 | </html> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 97 | ······<hr> | 97 | ······<hr> |
| 98 | ······<table·class="default"·summary="footer"> | 98 | ······<table·class="default"·summary="footer"> |
| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 13 | ····*·This·section·cannot·be·repeated. | 13 | ····*·This·section·cannot·be·repeated. |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·PLANE | 15 | ··········o·PLANE |
| 16 | ··········o·POINT | 16 | ··········o·POINT |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 213 | ······<hr> | 213 | ······<hr> |
| 214 | ······<table·class="default"·summary="footer"> | 214 | ······<table·class="default"·summary="footer"> |
| 215 | ·········<tr> | 215 | ·········<tr> |
| 216 | ············<td·align="left"> | 216 | ············<td·align="left"> |
| 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
| 221 | ··············· | 221 | ··············· |
| 222 | ············</td> | 222 | ············</td> |
| 223 | ·········</tr> | 223 | ·········</tr> |
| 224 | ······</table> | 224 | ······</table> |
| 225 | ···</body> | 225 | ···</body> |
| 226 | </html> | 226 | </html> |
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| 130 | ······<hr> | 130 | ······<hr> |
| 131 | ······<table·class="default"·summary="footer"> | 131 | ······<table·class="default"·summary="footer"> |
| 132 | ·········<tr> | 132 | ·········<tr> |
| 133 | ············<td·align="left"> | 133 | ············<td·align="left"> |
| 134 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 134 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 135 | ············<td·align="right"> | 135 | ············<td·align="right"> |
| 136 | ···············(Last·update: | 136 | ···············(Last·update: |
| 137 | ··············· | 137 | ···············7.1.2024) |
| 138 | ··············· | 138 | ··············· |
| 139 | ············</td> | 139 | ············</td> |
| 140 | ·········</tr> | 140 | ·········</tr> |
| 141 | ······</table> | 141 | ······</table> |
| 142 | ···</body> | 142 | ···</body> |
| 143 | </html> | 143 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 429 | ······<hr> | 429 | ······<hr> |
| 430 | ······<table·class="default"·summary="footer"> | 430 | ······<table·class="default"·summary="footer"> |
| 431 | ·········<tr> | 431 | ·········<tr> |
| 432 | ············<td·align="left"> | 432 | ············<td·align="left"> |
| 433 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 433 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 434 | ············<td·align="right"> | 434 | ············<td·align="right"> |
| 435 | ···············(Last·update: | 435 | ···············(Last·update: |
| 436 | ··············· | 436 | ···············7.1.2024) |
| 437 | ··············· | 437 | ··············· |
| 438 | ············</td> | 438 | ············</td> |
| 439 | ·········</tr> | 439 | ·········</tr> |
| 440 | ······</table> | 440 | ······</table> |
| 441 | ···</body> | 441 | ···</body> |
| 442 | </html> | 442 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 559 | ······<hr> | 559 | ······<hr> |
| 560 | ······<table·class="default"·summary="footer"> | 560 | ······<table·class="default"·summary="footer"> |
| 561 | ·········<tr> | 561 | ·········<tr> |
| 562 | ············<td·align="left"> | 562 | ············<td·align="left"> |
| 563 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 563 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 564 | ············<td·align="right"> | 564 | ············<td·align="right"> |
| 565 | ···············(Last·update: | 565 | ···············(Last·update: |
| 566 | ··············· | 566 | ···············7.1.2024) |
| 567 | ··············· | 567 | ··············· |
| 568 | ············</td> | 568 | ············</td> |
| 569 | ·········</tr> | 569 | ·········</tr> |
| 570 | ······</table> | 570 | ······</table> |
| 571 | ···</body> | 571 | ···</body> |
| 572 | </html> | 572 | </html> |
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| 116 | ·················function. | 116 | ·················function. |
| 117 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 117 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 118 | ·················real. | 118 | ·················real. |
| 119 | ·················Default·value:·3.00000000E+000 | 119 | ·················Default·value:·3.00000000E+000 |
| 120 | ·················Default_unit:[bohr] | 120 | ·················Default_unit:[bohr] |
| 121 | ·················Alias·names·for·this·keyword:·R_0_B | 121 | ·················Alias·names·for·this·keyword:·R_0_B |
| 122 | =============================================================================== | 122 | =============================================================================== |
| 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 123 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 124 | page | 124 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 233 | ······<hr> | 233 | ······<hr> |
| 234 | ······<table·class="default"·summary="footer"> | 234 | ······<table·class="default"·summary="footer"> |
| 235 | ·········<tr> | 235 | ·········<tr> |
| 236 | ············<td·align="left"> | 236 | ············<td·align="left"> |
| 237 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 237 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 238 | ············<td·align="right"> | 238 | ············<td·align="right"> |
| 239 | ···············(Last·update: | 239 | ···············(Last·update: |
| 240 | ··············· | 240 | ···············7.1.2024) |
| 241 | ··············· | 241 | ··············· |
| 242 | ············</td> | 242 | ············</td> |
| 243 | ·········</tr> | 243 | ·········</tr> |
| 244 | ······</table> | 244 | ······</table> |
| 245 | ···</body> | 245 | ···</body> |
| 246 | </html> | 246 | </html> |
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| 40 | ·····················o···Y | 40 | ·····················o···Y |
| 41 | ·····························Without·description,·yet. | 41 | ·····························Without·description,·yet. |
| 42 | ·····················o···YZ | 42 | ·····················o···YZ |
| 43 | ·····························Without·description,·yet. | 43 | ·····························Without·description,·yet. |
| 44 | ·····················o···Z | 44 | ·····················o···Z |
| 45 | ·····························Without·description,·yet. | 45 | ·····························Without·description,·yet. |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 204 | ······<hr> | 204 | ······<hr> |
| 205 | ······<table·class="default"·summary="footer"> | 205 | ······<table·class="default"·summary="footer"> |
| 206 | ·········<tr> | 206 | ·········<tr> |
| 207 | ············<td·align="left"> | 207 | ············<td·align="left"> |
| 208 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 208 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 209 | ············<td·align="right"> | 209 | ············<td·align="right"> |
| 210 | ···············(Last·update: | 210 | ···············(Last·update: |
| 211 | ··············· | 211 | ···············7.1.2024) |
| 212 | ··············· | 212 | ··············· |
| 213 | ············</td> | 213 | ············</td> |
| 214 | ·········</tr> | 214 | ·········</tr> |
| 215 | ······</table> | 215 | ······</table> |
| 216 | ···</body> | 216 | ···</body> |
| 217 | </html> | 217 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 210 | ······<hr> | 210 | ······<hr> |
| 211 | ······<table·class="default"·summary="footer"> | 211 | ······<table·class="default"·summary="footer"> |
| 212 | ·········<tr> | 212 | ·········<tr> |
| 213 | ············<td·align="left"> | 213 | ············<td·align="left"> |
| 214 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 214 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 215 | ············<td·align="right"> | 215 | ············<td·align="right"> |
| 216 | ···············(Last·update: | 216 | ···············(Last·update: |
| 217 | ··············· | 217 | ···············7.1.2024) |
| 218 | ··············· | 218 | ··············· |
| 219 | ············</td> | 219 | ············</td> |
| 220 | ·········</tr> | 220 | ·········</tr> |
| 221 | ······</table> | 221 | ······</table> |
| 222 | ···</body> | 222 | ···</body> |
| 223 | </html> | 223 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 162 | ······<hr> | 162 | ······<hr> |
| 163 | ······<table·class="default"·summary="footer"> | 163 | ······<table·class="default"·summary="footer"> |
| 164 | ·········<tr> | 164 | ·········<tr> |
| 165 | ············<td·align="left"> | 165 | ············<td·align="left"> |
| 166 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 166 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 167 | ············<td·align="right"> | 167 | ············<td·align="right"> |
| 168 | ···············(Last·update: | 168 | ···············(Last·update: |
| 169 | ··············· | 169 | ···············7.1.2024) |
| 170 | ··············· | 170 | ··············· |
| 171 | ············</td> | 171 | ············</td> |
| 172 | ·········</tr> | 172 | ·········</tr> |
| 173 | ······</table> | 173 | ······</table> |
| 174 | ···</body> | 174 | ···</body> |
| 175 | </html> | 175 | </html> |
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| 25 | ··················Alias·names·for·this·keyword:·POINTS | 25 | ··················Alias·names·for·this·keyword:·POINTS |
| 26 | ··········o·KINDS | 26 | ··········o·KINDS |
| 27 | ··················KINDS {Word} ... | 27 | ··················KINDS {Word} ... |
| 28 | ··················Specify·alternatively·kinds·of·atoms·defining·the·gyration | 28 | ··················Specify·alternatively·kinds·of·atoms·defining·the·gyration |
| 29 | ··················radius. | 29 | ··················radius. |
| 30 | ··················This·keyword·can·be·repeated·and·it·expects·a·list·of·words. | 30 | ··················This·keyword·can·be·repeated·and·it·expects·a·list·of·words. |
| 31 | =============================================================================== | 31 | =============================================================================== |
| 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 33 | page | 33 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 244 | ······<hr> | 244 | ······<hr> |
| 245 | ······<table·class="default"·summary="footer"> | 245 | ······<table·class="default"·summary="footer"> |
| 246 | ·········<tr> | 246 | ·········<tr> |
| 247 | ············<td·align="left"> | 247 | ············<td·align="left"> |
| 248 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 248 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 249 | ············<td·align="right"> | 249 | ············<td·align="right"> |
| 250 | ···············(Last·update: | 250 | ···············(Last·update: |
| 251 | ··············· | 251 | ···············7.1.2024) |
| 252 | ··············· | 252 | ··············· |
| 253 | ············</td> | 253 | ············</td> |
| 254 | ·········</tr> | 254 | ·········</tr> |
| 255 | ······</table> | 255 | ······</table> |
| 256 | ···</body> | 256 | ···</body> |
| 257 | </html> | 257 | </html> |
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| 42 | ··········o·SHIFT | 42 | ··········o·SHIFT |
| 43 | ··················SHIFT {Real} | 43 | ··················SHIFT {Real} |
| 44 | ··················Parameter·used·for·shifting·each·term·in·the·sum | 44 | ··················Parameter·used·for·shifting·each·term·in·the·sum |
| 45 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 45 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 46 | ··················real. | 46 | ··················real. |
| 47 | ··················Default·value:·5.00000000E-001 | 47 | ··················Default·value:·5.00000000E-001 |
| 48 | =============================================================================== | 48 | =============================================================================== |
| 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 50 | page | 50 | page |
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| 515 | ······<hr> | 515 | ······<hr> |
| 516 | ······<table·class="default"·summary="footer"> | 516 | ······<table·class="default"·summary="footer"> |
| 517 | ·········<tr> | 517 | ·········<tr> |
| 518 | ············<td·align="left"> | 518 | ············<td·align="left"> |
| 519 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 519 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 520 | ············<td·align="right"> | 520 | ············<td·align="right"> |
| 521 | ···············(Last·update: | 521 | ···············(Last·update: |
| 522 | ··············· | 522 | ···············7.1.2024) |
| 523 | ··············· | 523 | ··············· |
| 524 | ············</td> | 524 | ············</td> |
| 525 | ·········</tr> | 525 | ·········</tr> |
| 526 | ······</table> | 526 | ······</table> |
| 527 | ···</body> | 527 | ···</body> |
| 528 | </html> | 528 | </html> |
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| 564 | ······<hr> | 564 | ······<hr> |
| 565 | ······<table·class="default"·summary="footer"> | 565 | ······<table·class="default"·summary="footer"> |
| 566 | ·········<tr> | 566 | ·········<tr> |
| 567 | ············<td·align="left"> | 567 | ············<td·align="left"> |
| 568 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 568 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 569 | ············<td·align="right"> | 569 | ············<td·align="right"> |
| 570 | ···············(Last·update: | 570 | ···············(Last·update: |
| 571 | ··············· | 571 | ···············7.1.2024) |
| 572 | ··············· | 572 | ··············· |
| 573 | ············</td> | 573 | ············</td> |
| 574 | ·········</tr> | 574 | ·········</tr> |
| 575 | ······</table> | 575 | ······</table> |
| 576 | ···</body> | 576 | ···</body> |
| 577 | </html> | 577 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 430 | ······<hr> | 430 | ······<hr> |
| 431 | ······<table·class="default"·summary="footer"> | 431 | ······<table·class="default"·summary="footer"> |
| 432 | ·········<tr> | 432 | ·········<tr> |
| 433 | ············<td·align="left"> | 433 | ············<td·align="left"> |
| 434 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 434 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 435 | ············<td·align="right"> | 435 | ············<td·align="right"> |
| 436 | ···············(Last·update: | 436 | ···············(Last·update: |
| 437 | ··············· | 437 | ···············7.1.2024) |
| 438 | ··············· | 438 | ··············· |
| 439 | ············</td> | 439 | ············</td> |
| 440 | ·········</tr> | 440 | ·········</tr> |
| 441 | ······</table> | 441 | ······</table> |
| 442 | ···</body> | 442 | ···</body> |
| 443 | </html> | 443 | </html> |
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| 85 | ··················SIGMA {Real} | 85 | ··················SIGMA {Real} |
| 86 | ··················Specify·the·gaussian·width·of·used·to·build·the·population | 86 | ··················Specify·the·gaussian·width·of·used·to·build·the·population |
| 87 | ··················istogram. | 87 | ··················istogram. |
| 88 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 88 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 89 | ··················real. | 89 | ··················real. |
| 90 | ··················Default·value:·5.00000000E-001 | 90 | ··················Default·value:·5.00000000E-001 |
| 91 | =============================================================================== | 91 | =============================================================================== |
| 92 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 92 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 93 | page | 93 | page |
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| 736 | ······<hr> | 736 | ······<hr> |
| 737 | ······<table·class="default"·summary="footer"> | 737 | ······<table·class="default"·summary="footer"> |
| 738 | ·········<tr> | 738 | ·········<tr> |
| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
| 746 | ·········</tr> | 746 | ·········</tr> |
| 747 | ······</table> | 747 | ······</table> |
| 748 | ···</body> | 748 | ···</body> |
| 749 | </html> | 749 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 384 | ······<hr> | 384 | ······<hr> |
| 385 | ······<table·class="default"·summary="footer"> | 385 | ······<table·class="default"·summary="footer"> |
| 386 | ·········<tr> | 386 | ·········<tr> |
| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
| 392 | ··············· | 392 | ··············· |
| 393 | ············</td> | 393 | ············</td> |
| 394 | ·········</tr> | 394 | ·········</tr> |
| 395 | ······</table> | 395 | ······</table> |
| 396 | ···</body> | 396 | ···</body> |
| 397 | </html> | 397 | </html> |
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| 96 | ······<hr> | 96 | ······<hr> |
| 97 | ······<table·class="default"·summary="footer"> | 97 | ······<table·class="default"·summary="footer"> |
| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 11 | ······COLVAR·/·PRINT | 11 | ······COLVAR·/·PRINT |
| 12 | ····*·This·section·can·be·repeated. | 12 | ····*·This·section·can·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 309 | ······<hr> | 309 | ······<hr> |
| 310 | ······<table·class="default"·summary="footer"> | 310 | ······<table·class="default"·summary="footer"> |
| 311 | ·········<tr> | 311 | ·········<tr> |
| 312 | ············<td·align="left"> | 312 | ············<td·align="left"> |
| 313 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 313 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 314 | ············<td·align="right"> | 314 | ············<td·align="right"> |
| 315 | ···············(Last·update: | 315 | ···············(Last·update: |
| 316 | ··············· | 316 | ···············7.1.2024) |
| 317 | ··············· | 317 | ··············· |
| 318 | ············</td> | 318 | ············</td> |
| 319 | ·········</tr> | 319 | ·········</tr> |
| 320 | ······</table> | 320 | ······</table> |
| 321 | ···</body> | 321 | ···</body> |
| 322 | </html> | 322 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 169 | ······<hr> | 169 | ······<hr> |
| 170 | ······<table·class="default"·summary="footer"> | 170 | ······<table·class="default"·summary="footer"> |
| 171 | ·········<tr> | 171 | ·········<tr> |
| 172 | ············<td·align="left"> | 172 | ············<td·align="left"> |
| 173 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 173 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 174 | ············<td·align="right"> | 174 | ············<td·align="right"> |
| 175 | ···············(Last·update: | 175 | ···············(Last·update: |
| 176 | ··············· | 176 | ···············7.1.2024) |
| 177 | ··············· | 177 | ··············· |
| 178 | ············</td> | 178 | ············</td> |
| 179 | ·········</tr> | 179 | ·········</tr> |
| 180 | ······</table> | 180 | ······</table> |
| 181 | ···</body> | 181 | ···</body> |
| 182 | </html> | 182 | </html> |
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| 131 | ······<hr> | 131 | ······<hr> |
| 132 | ······<table·class="default"·summary="footer"> | 132 | ······<table·class="default"·summary="footer"> |
| 133 | ·········<tr> | 133 | ·········<tr> |
| 134 | ············<td·align="left"> | 134 | ············<td·align="left"> |
| 135 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 135 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
| 138 | ··············· | 138 | ···············7.1.2024) |
| 139 | ··············· | 139 | ··············· |
| 140 | ············</td> | 140 | ············</td> |
| 141 | ·········</tr> | 141 | ·········</tr> |
| 142 | ······</table> | 142 | ······</table> |
| 143 | ···</body> | 143 | ···</body> |
| 144 | </html> | 144 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 266 | ······<hr> | 266 | ······<hr> |
| 267 | ······<table·class="default"·summary="footer"> | 267 | ······<table·class="default"·summary="footer"> |
| 268 | ·········<tr> | 268 | ·········<tr> |
| 269 | ············<td·align="left"> | 269 | ············<td·align="left"> |
| 270 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 270 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 271 | ············<td·align="right"> | 271 | ············<td·align="right"> |
| 272 | ···············(Last·update: | 272 | ···············(Last·update: |
| 273 | ··············· | 273 | ···············7.1.2024) |
| 274 | ··············· | 274 | ··············· |
| 275 | ············</td> | 275 | ············</td> |
| 276 | ·········</tr> | 276 | ·········</tr> |
| 277 | ······</table> | 277 | ······</table> |
| 278 | ···</body> | 278 | ···</body> |
| 279 | </html> | 279 | </html> |
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| 49 | ····································Without·description,·yet. | 49 | ····································Without·description,·yet. |
| 50 | ··········o·WEIGHTS | 50 | ··········o·WEIGHTS |
| 51 | ····················WEIGHTS {Real} ... | 51 | ····················WEIGHTS {Real} ... |
| 52 | ····················Specify·weights·of·atoms·building·the·subset. | 52 | ····················Specify·weights·of·atoms·building·the·subset. |
| 53 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of | 53 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 54 | ····················reals. | 54 | ····················reals. |
| 55 | =============================================================================== | 55 | =============================================================================== |
| 56 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 56 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 57 | page | 57 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 133 | ······<hr> | 133 | ······<hr> |
| 134 | ······<table·class="default"·summary="footer"> | 134 | ······<table·class="default"·summary="footer"> |
| 135 | ·········<tr> | 135 | ·········<tr> |
| 136 | ············<td·align="left"> | 136 | ············<td·align="left"> |
| 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ··············· | 140 | ···············7.1.2024) |
| 141 | ··············· | 141 | ··············· |
| 142 | ············</td> | 142 | ············</td> |
| 143 | ·········</tr> | 143 | ·········</tr> |
| 144 | ······</table> | 144 | ······</table> |
| 145 | ···</body> | 145 | ···</body> |
| 146 | </html> | 146 | </html> |
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| 331 | ······<hr> | 331 | ······<hr> |
| 332 | ······<table·class="default"·summary="footer"> | 332 | ······<table·class="default"·summary="footer"> |
| 333 | ·········<tr> | 333 | ·········<tr> |
| 334 | ············<td·align="left"> | 334 | ············<td·align="left"> |
| 335 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 335 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 336 | ············<td·align="right"> | 336 | ············<td·align="right"> |
| 337 | ···············(Last·update: | 337 | ···············(Last·update: |
| 338 | ··············· | 338 | ···············7.1.2024) |
| 339 | ··············· | 339 | ··············· |
| 340 | ············</td> | 340 | ············</td> |
| 341 | ·········</tr> | 341 | ·········</tr> |
| 342 | ······</table> | 342 | ······</table> |
| 343 | ···</body> | 343 | ···</body> |
| 344 | </html> | 344 | </html> |
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| 96 | ······<hr> | 96 | ······<hr> |
| 97 | ······<table·class="default"·summary="footer"> | 97 | ······<table·class="default"·summary="footer"> |
| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 11 | ······COLVAR·/·U | 11 | ······COLVAR·/·U |
| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·MIXED | 14 | ··········o·MIXED |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 174 | ······<hr> | 174 | ······<hr> |
| 175 | ······<table·class="default"·summary="footer"> | 175 | ······<table·class="default"·summary="footer"> |
| 176 | ·········<tr> | 176 | ·········<tr> |
| 177 | ············<td·align="left"> | 177 | ············<td·align="left"> |
| 178 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 178 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 179 | ············<td·align="right"> | 179 | ············<td·align="right"> |
| 180 | ···············(Last·update: | 180 | ···············(Last·update: |
| 181 | ··············· | 181 | ···············7.1.2024) |
| 182 | ··············· | 182 | ··············· |
| 183 | ············</td> | 183 | ············</td> |
| 184 | ·········</tr> | 184 | ·········</tr> |
| 185 | ······</table> | 185 | ······</table> |
| 186 | ···</body> | 186 | ···</body> |
| 187 | </html> | 187 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
| 251 | ······<table·class="default"·summary="footer"> | 251 | ······<table·class="default"·summary="footer"> |
| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 317 | ······<hr> | 317 | ······<hr> |
| 318 | ······<table·class="default"·summary="footer"> | 318 | ······<table·class="default"·summary="footer"> |
| 319 | ·········<tr> | 319 | ·········<tr> |
| 320 | ············<td·align="left"> | 320 | ············<td·align="left"> |
| 321 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 321 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 322 | ············<td·align="right"> | 322 | ············<td·align="right"> |
| 323 | ···············(Last·update: | 323 | ···············(Last·update: |
| 324 | ··············· | 324 | ···············7.1.2024) |
| 325 | ··············· | 325 | ··············· |
| 326 | ············</td> | 326 | ············</td> |
| 327 | ·········</tr> | 327 | ·········</tr> |
| 328 | ······</table> | 328 | ······</table> |
| 329 | ···</body> | 329 | ···</body> |
| 330 | </html> | 330 | </html> |
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| 250 | ······<hr> | 250 | ······<hr> |
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| 252 | ·········<tr> | 252 | ·········<tr> |
| 253 | ············<td·align="left"> | 253 | ············<td·align="left"> |
| 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 254 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 255 | ············<td·align="right"> | 255 | ············<td·align="right"> |
| 256 | ···············(Last·update: | 256 | ···············(Last·update: |
| 257 | ··············· | 257 | ···············7.1.2024) |
| 258 | ··············· | 258 | ··············· |
| 259 | ············</td> | 259 | ············</td> |
| 260 | ·········</tr> | 260 | ·········</tr> |
| 261 | ······</table> | 261 | ······</table> |
| 262 | ···</body> | 262 | ···</body> |
| 263 | </html> | 263 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 375 | ······<hr> | 375 | ······<hr> |
| 376 | ······<table·class="default"·summary="footer"> | 376 | ······<table·class="default"·summary="footer"> |
| 377 | ·········<tr> | 377 | ·········<tr> |
| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
| 385 | ·········</tr> | 385 | ·········</tr> |
| 386 | ······</table> | 386 | ······</table> |
| 387 | ···</body> | 387 | ···</body> |
| 388 | </html> | 388 | </html> |
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| 119 | ······<hr> | 119 | ······<hr> |
| 120 | ······<table·class="default"·summary="footer"> | 120 | ······<table·class="default"·summary="footer"> |
| 121 | ·········<tr> | 121 | ·········<tr> |
| 122 | ············<td·align="left"> | 122 | ············<td·align="left"> |
| 123 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 123 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 124 | ············<td·align="right"> | 124 | ············<td·align="right"> |
| 125 | ···············(Last·update: | 125 | ···············(Last·update: |
| 126 | ··············· | 126 | ···············7.1.2024) |
| 127 | ··············· | 127 | ··············· |
| 128 | ············</td> | 128 | ············</td> |
| 129 | ·········</tr> | 129 | ·········</tr> |
| 130 | ······</table> | 130 | ······</table> |
| 131 | ···</body> | 131 | ···</body> |
| 132 | </html> | 132 | </html> |
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| 35 | ··········o·U | 35 | ··········o·U |
| 36 | ··········o·WC | 36 | ··········o·WC |
| 37 | ··········o·XYZ_DIAG | 37 | ··········o·XYZ_DIAG |
| 38 | ··········o·XYZ_OUTERDIAG | 38 | ··········o·XYZ_OUTERDIAG |
| 39 | ····*·****·Keywords·**** | 39 | ····*·****·Keywords·**** |
| 40 | ··········o·none | 40 | ··········o·none |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 125 | ······<hr> | 125 | ······<hr> |
| 126 | ······<table·class="default"·summary="footer"> | 126 | ······<table·class="default"·summary="footer"> |
| 127 | ·········<tr> | 127 | ·········<tr> |
| 128 | ············<td·align="left"> | 128 | ············<td·align="left"> |
| 129 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 129 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 130 | ············<td·align="right"> | 130 | ············<td·align="right"> |
| 131 | ···············(Last·update: | 131 | ···············(Last·update: |
| 132 | ··············· | 132 | ···············7.1.2024) |
| 133 | ··············· | 133 | ··············· |
| 134 | ············</td> | 134 | ············</td> |
| 135 | ·········</tr> | 135 | ·········</tr> |
| 136 | ······</table> | 136 | ······</table> |
| 137 | ···</body> | 137 | ···</body> |
| 138 | </html> | 138 | </html> |
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| 734 | ······<hr> | 734 | ······<hr> |
| 735 | ······<table·class="default"·summary="footer"> | 735 | ······<table·class="default"·summary="footer"> |
| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 447 | ······<hr> | 447 | ······<hr> |
| 448 | ······<table·class="default"·summary="footer"> | 448 | ······<table·class="default"·summary="footer"> |
| 449 | ·········<tr> | 449 | ·········<tr> |
| 450 | ············<td·align="left"> | 450 | ············<td·align="left"> |
| 451 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 451 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 452 | ············<td·align="right"> | 452 | ············<td·align="right"> |
| 453 | ···············(Last·update: | 453 | ···············(Last·update: |
| 454 | ··············· | 454 | ···············7.1.2024) |
| 455 | ··············· | 455 | ··············· |
| 456 | ············</td> | 456 | ············</td> |
| 457 | ·········</tr> | 457 | ·········</tr> |
| 458 | ······</table> | 458 | ······</table> |
| 459 | ···</body> | 459 | ···</body> |
| 460 | </html> | 460 | </html> |
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| 103 | ··························Default·value:·.FALSE. | 103 | ··························Default·value:·.FALSE. |
| 104 | ··········o·RANGE | 104 | ··········o·RANGE |
| 105 | ··················RANGE {Real} {Real} | 105 | ··················RANGE {Real} {Real} |
| 106 | ··················The·range·of·of·the·grid·of·the·COLVAR. | 106 | ··················The·range·of·of·the·grid·of·the·COLVAR. |
| 107 | ··················This·keyword·can·be·repeated·and·it·expects·precisely | 107 | ··················This·keyword·can·be·repeated·and·it·expects·precisely |
| 108 | ··················2 reals. | 108 | ··················2 reals. |
| 109 | =============================================================================== | 109 | =============================================================================== |
| 110 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 110 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 111 | page | 111 | page |
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| 490 | ······<hr> | 490 | ······<hr> |
| 491 | ······<table·class="default"·summary="footer"> | 491 | ······<table·class="default"·summary="footer"> |
| 492 | ·········<tr> | 492 | ·········<tr> |
| 493 | ············<td·align="left"> | 493 | ············<td·align="left"> |
| 494 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 494 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 495 | ············<td·align="right"> | 495 | ············<td·align="right"> |
| 496 | ···············(Last·update: | 496 | ···············(Last·update: |
| 497 | ··············· | 497 | ···············7.1.2024) |
| 498 | ··············· | 498 | ··············· |
| 499 | ············</td> | 499 | ············</td> |
| 500 | ·········</tr> | 500 | ·········</tr> |
| 501 | ······</table> | 501 | ······</table> |
| 502 | ···</body> | 502 | ···</body> |
| 503 | </html> | 503 | </html> |
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| 248 | ······<hr> | 248 | ······<hr> |
| 249 | ······<table·class="default"·summary="footer"> | 249 | ······<table·class="default"·summary="footer"> |
| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 167 | ······<hr> | 167 | ······<hr> |
| 168 | ······<table·class="default"·summary="footer"> | 168 | ······<table·class="default"·summary="footer"> |
| 169 | ·········<tr> | 169 | ·········<tr> |
| 170 | ············<td·align="left"> | 170 | ············<td·align="left"> |
| 171 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 171 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 172 | ············<td·align="right"> | 172 | ············<td·align="right"> |
| 173 | ···············(Last·update: | 173 | ···············(Last·update: |
| 174 | ··············· | 174 | ···············7.1.2024) |
| 175 | ··············· | 175 | ··············· |
| 176 | ············</td> | 176 | ············</td> |
| 177 | ·········</tr> | 177 | ·········</tr> |
| 178 | ······</table> | 178 | ······</table> |
| 179 | ···</body> | 179 | ···</body> |
| 180 | </html> | 180 | </html> |
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| 129 | ······<hr> | 129 | ······<hr> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 125 | ······<hr> | 125 | ······<hr> |
| 126 | ······<table·class="default"·summary="footer"> | 126 | ······<table·class="default"·summary="footer"> |
| 127 | ·········<tr> | 127 | ·········<tr> |
| 128 | ············<td·align="left"> | 128 | ············<td·align="left"> |
| 129 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 129 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 130 | ············<td·align="right"> | 130 | ············<td·align="right"> |
| 131 | ···············(Last·update: | 131 | ···············(Last·update: |
| 132 | ··············· | 132 | ···············7.1.2024) |
| 133 | ··············· | 133 | ··············· |
| 134 | ············</td> | 134 | ············</td> |
| 135 | ·········</tr> | 135 | ·········</tr> |
| 136 | ······</table> | 136 | ······</table> |
| 137 | ···</body> | 137 | ···</body> |
| 138 | </html> | 138 | </html> |
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| 264 | ······<hr> | 264 | ······<hr> |
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| 266 | ·········<tr> | 266 | ·········<tr> |
| 267 | ············<td·align="left"> | 267 | ············<td·align="left"> |
| 268 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 268 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 269 | ············<td·align="right"> | 269 | ············<td·align="right"> |
| 270 | ···············(Last·update: | 270 | ···············(Last·update: |
| 271 | ··············· | 271 | ···············7.1.2024) |
| 272 | ··············· | 272 | ··············· |
| 273 | ············</td> | 273 | ············</td> |
| 274 | ·········</tr> | 274 | ·········</tr> |
| 275 | ······</table> | 275 | ······</table> |
| 276 | ···</body> | 276 | ···</body> |
| 277 | </html> | 277 | </html> |
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| 48 | ····································Without·description,·yet. | 48 | ····································Without·description,·yet. |
| 49 | ··········o·WEIGHTS | 49 | ··········o·WEIGHTS |
| 50 | ····················WEIGHTS {Real} ... | 50 | ····················WEIGHTS {Real} ... |
| 51 | ····················Specify·weights·of·atoms·building·the·subset. | 51 | ····················Specify·weights·of·atoms·building·the·subset. |
| 52 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of | 52 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 53 | ····················reals. | 53 | ····················reals. |
| 54 | =============================================================================== | 54 | =============================================================================== |
| 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 55 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 56 | page | 56 | page |
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| 248 | ······<hr> | 248 | ······<hr> |
| 249 | ······<table·class="default"·summary="footer"> | 249 | ······<table·class="default"·summary="footer"> |
| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 45 | ··········o·XYZ | 45 | ··········o·XYZ |
| 46 | ················XYZ {Real} {Real} {Real} | 46 | ················XYZ {Real} {Real} {Real} |
| 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ················3 reals. | 49 | ················3 reals. |
| 50 | ················Default_unit:[bohr] | 50 | ················Default_unit:[bohr] |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 131 | ······<hr> | 131 | ······<hr> |
| 132 | ······<table·class="default"·summary="footer"> | 132 | ······<table·class="default"·summary="footer"> |
| 133 | ·········<tr> | 133 | ·········<tr> |
| 134 | ············<td·align="left"> | 134 | ············<td·align="left"> |
| 135 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 135 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 136 | ············<td·align="right"> | 136 | ············<td·align="right"> |
| 137 | ···············(Last·update: | 137 | ···············(Last·update: |
| 138 | ··············· | 138 | ···············7.1.2024) |
| 139 | ··············· | 139 | ··············· |
| 140 | ············</td> | 140 | ············</td> |
| 141 | ·········</tr> | 141 | ·········</tr> |
| 142 | ······</table> | 142 | ······</table> |
| 143 | ···</body> | 143 | ···</body> |
| 144 | </html> | 144 | </html> |
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| 331 | ·········<tr> | 331 | ·········<tr> |
| 332 | ············<td·align="left"> | 332 | ············<td·align="left"> |
| 333 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 333 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 334 | ············<td·align="right"> | 334 | ············<td·align="right"> |
| 335 | ···············(Last·update: | 335 | ···············(Last·update: |
| 336 | ··············· | 336 | ···············7.1.2024) |
| 337 | ··············· | 337 | ··············· |
| 338 | ············</td> | 338 | ············</td> |
| 339 | ·········</tr> | 339 | ·········</tr> |
| 340 | ······</table> | 340 | ······</table> |
| 341 | ···</body> | 341 | ···</body> |
| 342 | </html> | 342 | </html> |
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| 94 | ······<hr> | 94 | ······<hr> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·U | 10 | ····*·Section·path:·CP2K_INPUT·/·FORCE_EVAL·/·SUBSYS·/·COLVAR·/·U |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·MIXED | 13 | ··········o·MIXED |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 45 | ··········o·XYZ | 45 | ··········o·XYZ |
| 46 | ················XYZ {Real} {Real} {Real} | 46 | ················XYZ {Real} {Real} {Real} |
| 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 47 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ················3 reals. | 49 | ················3 reals. |
| 50 | ················Default_unit:[bohr] | 50 | ················Default_unit:[bohr] |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 174 | ·········<tr> | 174 | ·········<tr> |
| 175 | ············<td·align="left"> | 175 | ············<td·align="left"> |
| 176 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 176 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 177 | ············<td·align="right"> | 177 | ············<td·align="right"> |
| 178 | ···············(Last·update: | 178 | ···············(Last·update: |
| 179 | ··············· | 179 | ···············7.1.2024) |
| 180 | ··············· | 180 | ··············· |
| 181 | ············</td> | 181 | ············</td> |
| 182 | ·········</tr> | 182 | ·········</tr> |
| 183 | ······</table> | 183 | ······</table> |
| 184 | ···</body> | 184 | ···</body> |
| 185 | </html> | 185 | </html> |
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| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 317 | ·········<tr> | 317 | ·········<tr> |
| 318 | ············<td·align="left"> | 318 | ············<td·align="left"> |
| 319 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 319 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 320 | ············<td·align="right"> | 320 | ············<td·align="right"> |
| 321 | ···············(Last·update: | 321 | ···············(Last·update: |
| 322 | ··············· | 322 | ···············7.1.2024) |
| 323 | ··············· | 323 | ··············· |
| 324 | ············</td> | 324 | ············</td> |
| 325 | ·········</tr> | 325 | ·········</tr> |
| 326 | ······</table> | 326 | ······</table> |
| 327 | ···</body> | 327 | ···</body> |
| 328 | </html> | 328 | </html> |
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| 250 | ·········<tr> | 250 | ·········<tr> |
| 251 | ············<td·align="left"> | 251 | ············<td·align="left"> |
| 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 252 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 253 | ············<td·align="right"> | 253 | ············<td·align="right"> |
| 254 | ···············(Last·update: | 254 | ···············(Last·update: |
| 255 | ··············· | 255 | ···············7.1.2024) |
| 256 | ··············· | 256 | ··············· |
| 257 | ············</td> | 257 | ············</td> |
| 258 | ·········</tr> | 258 | ·········</tr> |
| 259 | ······</table> | 259 | ······</table> |
| 260 | ···</body> | 260 | ···</body> |
| 261 | </html> | 261 | </html> |
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| 46 | ··········o·XYZ | 46 | ··········o·XYZ |
| 47 | ················XYZ {Real} {Real} {Real} | 47 | ················XYZ {Real} {Real} {Real} |
| 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) | 48 | ················Specifies·the·xyz·of·the·fixed·point·(if·the·case) |
| 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ················3 reals. | 50 | ················3 reals. |
| 51 | ················Default_unit:[bohr] | 51 | ················Default_unit:[bohr] |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 375 | ·········<tr> | 375 | ·········<tr> |
| 376 | ············<td·align="left"> | 376 | ············<td·align="left"> |
| 377 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 377 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 378 | ············<td·align="right"> | 378 | ············<td·align="right"> |
| 379 | ···············(Last·update: | 379 | ···············(Last·update: |
| 380 | ··············· | 380 | ···············7.1.2024) |
| 381 | ··············· | 381 | ··············· |
| 382 | ············</td> | 382 | ············</td> |
| 383 | ·········</tr> | 383 | ·········</tr> |
| 384 | ······</table> | 384 | ······</table> |
| 385 | ···</body> | 385 | ···</body> |
| 386 | </html> | 386 | </html> |
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| 122 | ·········<tr> | 122 | ·········<tr> |
| 123 | ············<td·align="left"> | 123 | ············<td·align="left"> |
| 124 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 124 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 125 | ············<td·align="right"> | 125 | ············<td·align="right"> |
| 126 | ···············(Last·update: | 126 | ···············(Last·update: |
| 127 | ··············· | 127 | ···············7.1.2024) |
| 128 | ··············· | 128 | ··············· |
| 129 | ············</td> | 129 | ············</td> |
| 130 | ·········</tr> | 130 | ·········</tr> |
| 131 | ······</table> | 131 | ······</table> |
| 132 | ···</body> | 132 | ···</body> |
| 133 | </html> | 133 | </html> |
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| 37 | ··········o·U | 37 | ··········o·U |
| 38 | ··········o·WC | 38 | ··········o·WC |
| 39 | ··········o·XYZ_DIAG | 39 | ··········o·XYZ_DIAG |
| 40 | ··········o·XYZ_OUTERDIAG | 40 | ··········o·XYZ_OUTERDIAG |
| 41 | ····*·****·Keywords·**** | 41 | ····*·****·Keywords·**** |
| 42 | ··········o·none | 42 | ··········o·none |
| 43 | =============================================================================== | 43 | =============================================================================== |
| 44 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 44 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 209 | ············<td·align="left"> | 209 | ············<td·align="left"> |
| 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 211 | ············<td·align="right"> | 211 | ············<td·align="right"> |
| 212 | ···············(Last·update: | 212 | ···············(Last·update: |
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| 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 211 | ············<td·align="right"> | 211 | ············<td·align="right"> |
| 212 | ···············(Last·update: | 212 | ···············(Last·update: |
| 213 | ··············· | 213 | ···············7.1.2024) |
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| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
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| 193 | ············<td·align="left"> | 193 | ············<td·align="left"> |
| 194 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 194 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 195 | ············<td·align="right"> | 195 | ············<td·align="right"> |
| 196 | ···············(Last·update: | 196 | ···············(Last·update: |
| 197 | ··············· | 197 | ···············7.1.2024) |
| 198 | ··············· | 198 | ··············· |
| 199 | ············</td> | 199 | ············</td> |
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| 203 | </html> | 203 | </html> |
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| 221 | ············<td·align="left"> | 221 | ············<td·align="left"> |
| 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 222 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 223 | ············<td·align="right"> | 223 | ············<td·align="right"> |
| 224 | ···············(Last·update: | 224 | ···············(Last·update: |
| 225 | ··············· | 225 | ···············7.1.2024) |
| 226 | ··············· | 226 | ··············· |
| 227 | ············</td> | 227 | ············</td> |
| 228 | ·········</tr> | 228 | ·········</tr> |
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| 230 | ···</body> | 230 | ···</body> |
| 231 | </html> | 231 | </html> |
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| 208 | ············<td·align="left"> | 208 | ············<td·align="left"> |
| 209 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 209 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 210 | ············<td·align="right"> | 210 | ············<td·align="right"> |
| 211 | ···············(Last·update: | 211 | ···············(Last·update: |
| 212 | ··············· | 212 | ···············7.1.2024) |
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| 141 | ············<td·align="left"> | 141 | ············<td·align="left"> |
| 142 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 142 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 143 | ············<td·align="right"> | 143 | ············<td·align="right"> |
| 144 | ···············(Last·update: | 144 | ···············(Last·update: |
| 145 | ··············· | 145 | ···············7.1.2024) |
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| 147 | ············</td> | 147 | ············</td> |
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| 151 | </html> | 151 | </html> |
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| 342 | ············<td·align="left"> | 342 | ············<td·align="left"> |
| 343 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 343 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 344 | ············<td·align="right"> | 344 | ············<td·align="right"> |
| 345 | ···············(Last·update: | 345 | ···············(Last·update: |
| 346 | ··············· | 346 | ···············7.1.2024) |
| 347 | ··············· | 347 | ··············· |
| 348 | ············</td> | 348 | ············</td> |
| 349 | ·········</tr> | 349 | ·········</tr> |
| 350 | ······</table> | 350 | ······</table> |
| 351 | ···</body> | 351 | ···</body> |
| 352 | </html> | 352 | </html> |
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| 334 | ·········<tr> | 334 | ·········<tr> |
| 335 | ············<td·align="left"> | 335 | ············<td·align="left"> |
| 336 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 336 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 337 | ············<td·align="right"> | 337 | ············<td·align="right"> |
| 338 | ···············(Last·update: | 338 | ···············(Last·update: |
| 339 | ··············· | 339 | ···············7.1.2024) |
| 340 | ··············· | 340 | ··············· |
| 341 | ············</td> | 341 | ············</td> |
| 342 | ·········</tr> | 342 | ·········</tr> |
| 343 | ······</table> | 343 | ······</table> |
| 344 | ···</body> | 344 | ···</body> |
| 345 | </html> | 345 | </html> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 15 | ··········o·DEFAULT_KEYWORD | 15 | ··········o·DEFAULT_KEYWORD |
| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························CP2K·KG·TNADD·Potential·Standard·Format·(TNADD) | 18 | ····························CP2K·KG·TNADD·Potential·Standard·Format·(TNADD) |
| 19 | ····························This·keyword·can·be·repeated·and·it·expects | 19 | ····························This·keyword·can·be·repeated·and·it·expects |
| 20 | ····························precisely·one·string. | 20 | ····························precisely·one·string. |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 23 | page | 23 | page |
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| 205 | ·········<tr> | 205 | ·········<tr> |
| 206 | ············<td·align="left"> | 206 | ············<td·align="left"> |
| 207 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 207 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 208 | ············<td·align="right"> | 208 | ············<td·align="right"> |
| 209 | ···············(Last·update: | 209 | ···············(Last·update: |
| 210 | ··············· | 210 | ···············7.1.2024) |
| 211 | ··············· | 211 | ··············· |
| 212 | ············</td> | 212 | ············</td> |
| 213 | ·········</tr> | 213 | ·········</tr> |
| 214 | ······</table> | 214 | ······</table> |
| 215 | ···</body> | 215 | ···</body> |
| 216 | </html> | 216 | </html> |
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| 31 | ··········o·WEIGHT | 31 | ··········o·WEIGHT |
| 32 | ···················WEIGHT {Real} | 32 | ···················WEIGHT {Real} |
| 33 | ···················Weight·of·Gaussian·potential·term. | 33 | ···················Weight·of·Gaussian·potential·term. |
| 34 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 34 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 35 | ···················real. | 35 | ···················real. |
| 36 | ···················Default·value:·1.00000000E+000 | 36 | ···················Default·value:·1.00000000E+000 |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 39 | page | 39 | page |
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| 240 | ·········<tr> | 240 | ·········<tr> |
| 241 | ············<td·align="left"> | 241 | ············<td·align="left"> |
| 242 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 242 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 243 | ············<td·align="right"> | 243 | ············<td·align="right"> |
| 244 | ···············(Last·update: | 244 | ···············(Last·update: |
| 245 | ··············· | 245 | ···············7.1.2024) |
| 246 | ··············· | 246 | ··············· |
| 247 | ············</td> | 247 | ············</td> |
| 248 | ·········</tr> | 248 | ·········</tr> |
| 249 | ······</table> | 249 | ······</table> |
| 250 | ···</body> | 250 | ···</body> |
| 251 | </html> | 251 | </html> |
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| 40 | ··········o·WEIGHT | 40 | ··········o·WEIGHT |
| 41 | ···················WEIGHT {Real} | 41 | ···················WEIGHT {Real} |
| 42 | ···················Weight·of·Gaussian·potential·term. | 42 | ···················Weight·of·Gaussian·potential·term. |
| 43 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 43 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 44 | ···················real. | 44 | ···················real. |
| 45 | ···················Default·value:·1.00000000E+000 | 45 | ···················Default·value:·1.00000000E+000 |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 15 | ··········o·DEFAULT_KEYWORD | 15 | ··········o·DEFAULT_KEYWORD |
| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························CP2K·Pseudo·Potential·Standard·Format·(GTH,·ALL) | 18 | ····························CP2K·Pseudo·Potential·Standard·Format·(GTH,·ALL) |
| 19 | ····························This·keyword·can·be·repeated·and·it·expects | 19 | ····························This·keyword·can·be·repeated·and·it·expects |
| 20 | ····························precisely·one·string. | 20 | ····························precisely·one·string. |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 23 | page | 23 | page |
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| 1280 | ·········<tr> | 1280 | ·········<tr> |
| 1281 | ············<td·align="left"> | 1281 | ············<td·align="left"> |
| 1282 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1282 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1283 | ············<td·align="right"> | 1283 | ············<td·align="right"> |
| 1284 | ···············(Last·update: | 1284 | ···············(Last·update: |
| 1285 | ··············· | 1285 | ···············7.1.2024) |
| 1286 | ··············· | 1286 | ··············· |
| 1287 | ············</td> | 1287 | ············</td> |
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| 1290 | ···</body> | 1290 | ···</body> |
| 1291 | </html> | 1291 | </html> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·DIPOLES | 13 | ··········o·DIPOLES |
| 14 | ··········o·QUADRUPOLES | 14 | ··········o·QUADRUPOLES |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 419 | ·········<tr> | 419 | ·········<tr> |
| 420 | ············<td·align="left"> | 420 | ············<td·align="left"> |
| 421 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
| 424 | ··············· | 424 | ···············7.1.2024) |
| 425 | ··············· | 425 | ··············· |
| 426 | ············</td> | 426 | ············</td> |
| 427 | ·········</tr> | 427 | ·········</tr> |
| 428 | ······</table> | 428 | ······</table> |
| 429 | ···</body> | 429 | ···</body> |
| 430 | </html> | 430 | </html> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 418 | ·········<tr> | 418 | ·········<tr> |
| 419 | ············<td·align="left"> | 419 | ············<td·align="left"> |
| 420 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 420 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 421 | ············<td·align="right"> | 421 | ············<td·align="right"> |
| 422 | ···············(Last·update: | 422 | ···············(Last·update: |
| 423 | ··············· | 423 | ···············7.1.2024) |
| 424 | ··············· | 424 | ··············· |
| 425 | ············</td> | 425 | ············</td> |
| 426 | ·········</tr> | 426 | ·········</tr> |
| 427 | ······</table> | 427 | ······</table> |
| 428 | ···</body> | 428 | ···</body> |
| 429 | </html> | 429 | </html> |
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| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 418 | ·········<tr> | 418 | ·········<tr> |
| 419 | ············<td·align="left"> | 419 | ············<td·align="left"> |
| 420 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 420 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 421 | ············<td·align="right"> | 421 | ············<td·align="right"> |
| 422 | ···············(Last·update: | 422 | ···············(Last·update: |
| 423 | ··············· | 423 | ···············7.1.2024) |
| 424 | ··············· | 424 | ··············· |
| 425 | ············</td> | 425 | ············</td> |
| 426 | ·········</tr> | 426 | ·········</tr> |
| 427 | ······</table> | 427 | ······</table> |
| 428 | ···</body> | 428 | ···</body> |
| 429 | </html> | 429 | </html> |
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| 733 | ······<hr> | 733 | ······<hr> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 509 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 509 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 510 | ············<td·align="right"> | 510 | ············<td·align="right"> |
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| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
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| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 747 | ············<td·align="left"> | 747 | ············<td·align="left"> |
| 748 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 748 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 749 | ············<td·align="right"> | 749 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 746 | </html> | 746 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 695 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 695 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 696 | ············<td·align="right"> | 696 | ············<td·align="right"> |
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| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 836 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 836 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 837 | ············<td·align="right"> | 837 | ············<td·align="right"> |
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| 106 | ············<td·align="right"> | 106 | ············<td·align="right"> |
| 107 | ···············(Last·update: | 107 | ···············(Last·update: |
| 108 | ··············· | 108 | ···············7.1.2024) |
| 109 | ··············· | 109 | ··············· |
| 110 | ············</td> | 110 | ············</td> |
| 111 | ·········</tr> | 111 | ·········</tr> |
| 112 | ······</table> | 112 | ······</table> |
| 113 | ···</body> | 113 | ···</body> |
| 114 | </html> | 114 | </html> |
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| 18 | ··········o·RADII | 18 | ··········o·RADII |
| 19 | ··········o·STRUCTURE_DATA | 19 | ··········o·STRUCTURE_DATA |
| 20 | ··········o·SYMMETRY | 20 | ··········o·SYMMETRY |
| 21 | ··········o·TOPOLOGY_INFO | 21 | ··········o·TOPOLOGY_INFO |
| 22 | ····*·****·Keywords·**** | 22 | ····*·****·Keywords·**** |
| 23 | ··········o·none | 23 | ··········o·none |
| 24 | =============================================================================== | 24 | =============================================================================== |
| 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 26 | page | 26 | page |
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| 126 | ······<hr> | 126 | ······<hr> |
| 127 | ······<table·class="default"·summary="footer"> | 127 | ······<table·class="default"·summary="footer"> |
| 128 | ·········<tr> | 128 | ·········<tr> |
| 129 | ············<td·align="left"> | 129 | ············<td·align="left"> |
| 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 130 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 131 | ············<td·align="right"> | 131 | ············<td·align="right"> |
| 132 | ···············(Last·update: | 132 | ···············(Last·update: |
| 133 | ··············· | 133 | ···············7.1.2024) |
| 134 | ··············· | 134 | ··············· |
| 135 | ············</td> | 135 | ············</td> |
| 136 | ·········</tr> | 136 | ·········</tr> |
| 137 | ······</table> | 137 | ······</table> |
| 138 | ···</body> | 138 | ···</body> |
| 139 | </html> | 139 | </html> |
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| 208 | ·········<tr> | 208 | ·········<tr> |
| 209 | ············<td·align="left"> | 209 | ············<td·align="left"> |
| 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 211 | ············<td·align="right"> | 211 | ············<td·align="right"> |
| 212 | ···············(Last·update: | 212 | ···············(Last·update: |
| 213 | ··············· | 213 | ···············7.1.2024) |
| 214 | ··············· | 214 | ··············· |
| 215 | ············</td> | 215 | ············</td> |
| 216 | ·········</tr> | 216 | ·········</tr> |
| 217 | ······</table> | 217 | ······</table> |
| 218 | ···</body> | 218 | ···</body> |
| 219 | </html> | 219 | </html> |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 170 | ······<hr> | 170 | ······<hr> |
| 171 | ······<table·class="default"·summary="footer"> | 171 | ······<table·class="default"·summary="footer"> |
| 172 | ·········<tr> | 172 | ·········<tr> |
| 173 | ············<td·align="left"> | 173 | ············<td·align="left"> |
| 174 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 174 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 175 | ············<td·align="right"> | 175 | ············<td·align="right"> |
| 176 | ···············(Last·update: | 176 | ···············(Last·update: |
| 177 | ··············· | 177 | ···············7.1.2024) |
| 178 | ··············· | 178 | ··············· |
| 179 | ············</td> | 179 | ············</td> |
| 180 | ·········</tr> | 180 | ·········</tr> |
| 181 | ······</table> | 181 | ······</table> |
| 182 | ···</body> | 182 | ···</body> |
| 183 | </html> | 183 | </html> |
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| 733 | ······<hr> | 733 | ······<hr> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 518 | ······<hr> | 518 | ······<hr> |
| 519 | ······<table·class="default"·summary="footer"> | 519 | ······<table·class="default"·summary="footer"> |
| 520 | ·········<tr> | 520 | ·········<tr> |
| 521 | ············<td·align="left"> | 521 | ············<td·align="left"> |
| 522 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 522 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 523 | ············<td·align="right"> | 523 | ············<td·align="right"> |
| 524 | ···············(Last·update: | 524 | ···············(Last·update: |
| 525 | ··············· | 525 | ···············7.1.2024) |
| 526 | ··············· | 526 | ··············· |
| 527 | ············</td> | 527 | ············</td> |
| 528 | ·········</tr> | 528 | ·········</tr> |
| 529 | ······</table> | 529 | ······</table> |
| 530 | ···</body> | 530 | ···</body> |
| 531 | </html> | 531 | </html> |
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| 733 | ······<hr> | 733 | ······<hr> |
| 734 | ······<table·class="default"·summary="footer"> | 734 | ······<table·class="default"·summary="footer"> |
| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 381 | ······<hr> | 381 | ······<hr> |
| 382 | ······<table·class="default"·summary="footer"> | 382 | ······<table·class="default"·summary="footer"> |
| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 129 | ······<hr> | 129 | ······<hr> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 22 | ··········o·BOND | 22 | ··········o·BOND |
| 23 | ·················BOND {Word} {Word} | 23 | ·················BOND {Word} {Word} |
| 24 | ·················Specify·the·atom·kinds·involved·in·the·bond·for·which·1- | 24 | ·················Specify·the·atom·kinds·involved·in·the·bond·for·which·1- |
| 25 | ·················2·exclusion·holds. | 25 | ·················2·exclusion·holds. |
| 26 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely | 26 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 27 | ·················2 words. | 27 | ·················2 words. |
| 28 | =============================================================================== | 28 | =============================================================================== |
| 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 30 | page | 30 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 22 | ··········o·BOND | 22 | ··········o·BOND |
| 23 | ·················BOND {Word} {Word} | 23 | ·················BOND {Word} {Word} |
| 24 | ·················Specify·the·atom·kinds·involved·in·the·bond·for·which·1- | 24 | ·················Specify·the·atom·kinds·involved·in·the·bond·for·which·1- |
| 25 | ·················2·exclusion·holds. | 25 | ·················2·exclusion·holds. |
| 26 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely | 26 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 27 | ·················2 words. | 27 | ·················2 words. |
| 28 | =============================================================================== | 28 | =============================================================================== |
| 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 30 | page | 30 | page |
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| 193 | ·········<tr> | 193 | ·········<tr> |
| 194 | ············<td·align="left"> | 194 | ············<td·align="left"> |
| 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
| 198 | ··············· | 198 | ···············7.1.2024) |
| 199 | ··············· | 199 | ··············· |
| 200 | ············</td> | 200 | ············</td> |
| 201 | ·········</tr> | 201 | ·········</tr> |
| 202 | ······</table> | 202 | ······</table> |
| 203 | ···</body> | 203 | ···</body> |
| 204 | </html> | 204 | </html> |
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| 193 | ·········<tr> | 193 | ·········<tr> |
| 194 | ············<td·align="left"> | 194 | ············<td·align="left"> |
| 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
| 198 | ··············· | 198 | ···············7.1.2024) |
| 199 | ··············· | 199 | ··············· |
| 200 | ············</td> | 200 | ············</td> |
| 201 | ·········</tr> | 201 | ·········</tr> |
| 202 | ······</table> | 202 | ······</table> |
| 203 | ···</body> | 203 | ···</body> |
| 204 | </html> | 204 | </html> |
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| 193 | ·········<tr> | 193 | ·········<tr> |
| 194 | ············<td·align="left"> | 194 | ············<td·align="left"> |
| 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
| 198 | ··············· | 198 | ···············7.1.2024) |
| 199 | ··············· | 199 | ··············· |
| 200 | ············</td> | 200 | ············</td> |
| 201 | ·········</tr> | 201 | ·········</tr> |
| 202 | ······</table> | 202 | ······</table> |
| 203 | ···</body> | 203 | ···</body> |
| 204 | </html> | 204 | </html> |
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| 128 | ······<hr> | 128 | ······<hr> |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 18 | ····*·****·Keyword·descriptions·**** | 18 | ····*·****·Keyword·descriptions·**** |
| 19 | ··········o·LIST | 19 | ··········o·LIST |
| 20 | ·················LIST {Integer} ... or a range {Integer}..{Integer} | 20 | ·················LIST {Integer} ... or a range {Integer}..{Integer} |
| 21 | ·················Specifies·a·list·of·atomic·indexes·of·the·isolated·ion | 21 | ·················Specifies·a·list·of·atomic·indexes·of·the·isolated·ion |
| 22 | ·················This·keyword·can·be·repeated·and·it·expects·a·list·of | 22 | ·················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 23 | ·················integers. | 23 | ·················integers. |
| 24 | =============================================================================== | 24 | =============================================================================== |
| 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 26 | page | 26 | page |
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| 224 | ······<hr> | 224 | ······<hr> |
| 225 | ······<table·class="default"·summary="footer"> | 225 | ······<table·class="default"·summary="footer"> |
| 226 | ·········<tr> | 226 | ·········<tr> |
| 227 | ············<td·align="left"> | 227 | ············<td·align="left"> |
| 228 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 228 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 229 | ············<td·align="right"> | 229 | ············<td·align="right"> |
| 230 | ···············(Last·update: | 230 | ···············(Last·update: |
| 231 | ··············· | 231 | ···············7.1.2024) |
| 232 | ··············· | 232 | ··············· |
| 233 | ············</td> | 233 | ············</td> |
| 234 | ·········</tr> | 234 | ·········</tr> |
| 235 | ······</table> | 235 | ······</table> |
| 236 | ···</body> | 236 | ···</body> |
| 237 | </html> | 237 | </html> |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 412 | ······<hr> | 412 | ······<hr> |
| 413 | ······<table·class="default"·summary="footer"> | 413 | ······<table·class="default"·summary="footer"> |
| 414 | ·········<tr> | 414 | ·········<tr> |
| 415 | ············<td·align="left"> | 415 | ············<td·align="left"> |
| 416 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 416 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 417 | ············<td·align="right"> | 417 | ············<td·align="right"> |
| 418 | ···············(Last·update: | 418 | ···············(Last·update: |
| 419 | ··············· | 419 | ···············7.1.2024) |
| 420 | ··············· | 420 | ··············· |
| 421 | ············</td> | 421 | ············</td> |
| 422 | ·········</tr> | 422 | ·········</tr> |
| 423 | ······</table> | 423 | ······</table> |
| 424 | ···</body> | 424 | ···</body> |
| 425 | </html> | 425 | </html> |
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| 735 | ······<hr> | 735 | ······<hr> |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 383 | ······<hr> | 383 | ······<hr> |
| 384 | ······<table·class="default"·summary="footer"> | 384 | ······<table·class="default"·summary="footer"> |
| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·NEIGHBOR_LISTS | 14 | ··········o·NEIGHBOR_LISTS |
| 15 | ··········o·SUBCELL | 15 | ··········o·SUBCELL |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 193 | ·········<tr> | 193 | ·········<tr> |
| 194 | ············<td·align="left"> | 194 | ············<td·align="left"> |
| 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
| 198 | ··············· | 198 | ···············7.1.2024) |
| 199 | ··············· | 199 | ··············· |
| 200 | ············</td> | 200 | ············</td> |
| 201 | ·········</tr> | 201 | ·········</tr> |
| 202 | ······</table> | 202 | ······</table> |
| 203 | ···</body> | 203 | ···</body> |
| 204 | </html> | 204 | </html> |
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| 364 | ·········<tr> | 364 | ·········<tr> |
| 365 | ············<td·align="left"> | 365 | ············<td·align="left"> |
| 366 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 366 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 367 | ············<td·align="right"> | 367 | ············<td·align="right"> |
| 368 | ···············(Last·update: | 368 | ···············(Last·update: |
| 369 | ··············· | 369 | ···············7.1.2024) |
| 370 | ··············· | 370 | ··············· |
| 371 | ············</td> | 371 | ············</td> |
| 372 | ·········</tr> | 372 | ·········</tr> |
| 373 | ······</table> | 373 | ······</table> |
| 374 | ···</body> | 374 | ···</body> |
| 375 | </html> | 375 | </html> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 133 | ············<td·align="left"> | 133 | ············<td·align="left"> |
| 134 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 134 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 135 | ············<td·align="right"> | 135 | ············<td·align="right"> |
| 136 | ···············(Last·update: | 136 | ···············(Last·update: |
| 137 | ··············· | 137 | ···············7.1.2024) |
| 138 | ··············· | 138 | ··············· |
| 139 | ············</td> | 139 | ············</td> |
| 140 | ·········</tr> | 140 | ·········</tr> |
| 141 | ······</table> | 141 | ······</table> |
| 142 | ···</body> | 142 | ···</body> |
| 143 | </html> | 143 | </html> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
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| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 102 | ············<td·align="left"> | 102 | ············<td·align="left"> |
| 103 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 103 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 104 | ············<td·align="right"> | 104 | ············<td·align="right"> |
| 105 | ···············(Last·update: | 105 | ···············(Last·update: |
| 106 | ··············· | 106 | ···············7.1.2024) |
| 107 | ··············· | 107 | ··············· |
| 108 | ············</td> | 108 | ············</td> |
| 109 | ·········</tr> | 109 | ·········</tr> |
| 110 | ······</table> | 110 | ······</table> |
| 111 | ···</body> | 111 | ···</body> |
| 112 | </html> | 112 | </html> |
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| 16 | ··········o·ANGLES | 16 | ··········o·ANGLES |
| 17 | ··········o·BONDS | 17 | ··········o·BONDS |
| 18 | ··········o·IMPROPERS | 18 | ··········o·IMPROPERS |
| 19 | ··········o·TORSIONS | 19 | ··········o·TORSIONS |
| 20 | ····*·****·Keywords·**** | 20 | ····*·****·Keywords·**** |
| 21 | ··········o·none | 21 | ··········o·none |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 278 | ·········<tr> | 278 | ·········<tr> |
| 279 | ············<td·align="left"> | 279 | ············<td·align="left"> |
| 280 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 280 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 281 | ············<td·align="right"> | 281 | ············<td·align="right"> |
| 282 | ···············(Last·update: | 282 | ···············(Last·update: |
| 283 | ··············· | 283 | ···············7.1.2024) |
| 284 | ··············· | 284 | ··············· |
| 285 | ············</td> | 285 | ············</td> |
| 286 | ·········</tr> | 286 | ·········</tr> |
| 287 | ······</table> | 287 | ······</table> |
| 288 | ···</body> | 288 | ···</body> |
| 289 | </html> | 289 | </html> |
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| 68 | ··········o·NMOL | 68 | ··········o·NMOL |
| 69 | ·················NMOL {Integer} | 69 | ·················NMOL {Integer} |
| 70 | ·················number·of·molecules | 70 | ·················number·of·molecules |
| 71 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 71 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 72 | ·················integer. | 72 | ·················integer. |
| 73 | ·················Default·value:·1 | 73 | ·················Default·value:·1 |
| 74 | =============================================================================== | 74 | =============================================================================== |
| 75 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 75 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 76 | page | 76 | page |
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| 97 | ·········<tr> | 97 | ·········<tr> |
| 98 | ············<td·align="left"> | 98 | ············<td·align="left"> |
| 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
| 106 | ······</table> | 106 | ······</table> |
| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·MERGE_MOLECULES | 14 | ··········o·MERGE_MOLECULES |
| 15 | ··········o·MOLECULE | 15 | ··········o·MOLECULE |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 1036 | ············<td·align="left"> | 1036 | ············<td·align="left"> |
| 1037 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1037 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1038 | ············<td·align="right"> | 1038 | ············<td·align="right"> |
| 1039 | ···············(Last·update: | 1039 | ···············(Last·update: |
| 1040 | ··············· | 1040 | ···············7.1.2024) |
| 1041 | ··············· | 1041 | ··············· |
| 1042 | ············</td> | 1042 | ············</td> |
| 1043 | ·········</tr> | 1043 | ·········</tr> |
| 1044 | ······</table> | 1044 | ······</table> |
| 1045 | ···</body> | 1045 | ···</body> |
| 1046 | </html> | 1046 | </html> |
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| 167 | ·········<tr> | 167 | ·········<tr> |
| 168 | ············<td·align="left"> | 168 | ············<td·align="left"> |
| 169 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 169 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 170 | ············<td·align="right"> | 170 | ············<td·align="right"> |
| 171 | ···············(Last·update: | 171 | ···············(Last·update: |
| 172 | ··············· | 172 | ···············7.1.2024) |
| 173 | ··············· | 173 | ··············· |
| 174 | ············</td> | 174 | ············</td> |
| 175 | ·········</tr> | 175 | ·········</tr> |
| 176 | ······</table> | 176 | ······</table> |
| 177 | ···</body> | 177 | ···</body> |
| 178 | </html> | 178 | </html> |
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| 143 | ·········<tr> | 143 | ·········<tr> |
| 144 | ············<td·align="left"> | 144 | ············<td·align="left"> |
| 145 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 145 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 146 | ············<td·align="right"> | 146 | ············<td·align="right"> |
| 147 | ···············(Last·update: | 147 | ···············(Last·update: |
| 148 | ··············· | 148 | ···············7.1.2024) |
| 149 | ··············· | 149 | ··············· |
| 150 | ············</td> | 150 | ············</td> |
| 151 | ·········</tr> | 151 | ·········</tr> |
| 152 | ······</table> | 152 | ······</table> |
| 153 | ···</body> | 153 | ···</body> |
| 154 | </html> | 154 | </html> |
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| 279 | ·········<tr> | 279 | ·········<tr> |
| 280 | ············<td·align="left"> | 280 | ············<td·align="left"> |
| 281 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 281 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 282 | ············<td·align="right"> | 282 | ············<td·align="right"> |
| 283 | ···············(Last·update: | 283 | ···············(Last·update: |
| 284 | ··············· | 284 | ···············7.1.2024) |
| 285 | ··············· | 285 | ··············· |
| 286 | ············</td> | 286 | ············</td> |
| 287 | ·········</tr> | 287 | ·········</tr> |
| 288 | ······</table> | 288 | ······</table> |
| 289 | ···</body> | 289 | ···</body> |
| 290 | </html> | 290 | </html> |
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| 486 | ·········<tr> | 486 | ·········<tr> |
| 487 | ············<td·align="left"> | 487 | ············<td·align="left"> |
| 488 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 488 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 489 | ············<td·align="right"> | 489 | ············<td·align="right"> |
| 490 | ···············(Last·update: | 490 | ···············(Last·update: |
| 491 | ··············· | 491 | ···············7.1.2024) |
| 492 | ··············· | 492 | ··············· |
| 493 | ············</td> | 493 | ············</td> |
| 494 | ·········</tr> | 494 | ·········</tr> |
| 495 | ······</table> | 495 | ······</table> |
| 496 | ···</body> | 496 | ···</body> |
| 497 | </html> | 497 | </html> |
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| 137 | ·········<tr> | 137 | ·········<tr> |
| 138 | ············<td·align="left"> | 138 | ············<td·align="left"> |
| 139 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
| 142 | ··············· | 142 | ···············7.1.2024) |
| 143 | ··············· | 143 | ··············· |
| 144 | ············</td> | 144 | ············</td> |
| 145 | ·········</tr> | 145 | ·········</tr> |
| 146 | ······</table> | 146 | ······</table> |
| 147 | ···</body> | 147 | ···</body> |
| 148 | </html> | 148 | </html> |
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| 604 | ·········<tr> | 604 | ·········<tr> |
| 605 | ············<td·align="left"> | 605 | ············<td·align="left"> |
| 606 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 606 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 607 | ············<td·align="right"> | 607 | ············<td·align="right"> |
| 608 | ···············(Last·update: | 608 | ···············(Last·update: |
| 609 | ··············· | 609 | ···············7.1.2024) |
| 610 | ··············· | 610 | ··············· |
| 611 | ············</td> | 611 | ············</td> |
| 612 | ·········</tr> | 612 | ·········</tr> |
| 613 | ······</table> | 613 | ······</table> |
| 614 | ···</body> | 614 | ···</body> |
| 615 | </html> | 615 | </html> |
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| 267 | ·········<tr> | 267 | ·········<tr> |
| 268 | ············<td·align="left"> | 268 | ············<td·align="left"> |
| 269 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 269 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 270 | ············<td·align="right"> | 270 | ············<td·align="right"> |
| 271 | ···············(Last·update: | 271 | ···············(Last·update: |
| 272 | ··············· | 272 | ···············7.1.2024) |
| 273 | ··············· | 273 | ··············· |
| 274 | ············</td> | 274 | ············</td> |
| 275 | ·········</tr> | 275 | ·········</tr> |
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| 277 | ···</body> | 277 | ···</body> |
| 278 | </html> | 278 | </html> |
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| 259 | ·········<tr> | 259 | ·········<tr> |
| 260 | ············<td·align="left"> | 260 | ············<td·align="left"> |
| 261 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 261 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
| 264 | ··············· | 264 | ···············7.1.2024) |
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| 267 | ·········</tr> | 267 | ·········</tr> |
| 268 | ······</table> | 268 | ······</table> |
| 269 | ···</body> | 269 | ···</body> |
| 270 | </html> | 270 | </html> |
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| 293 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 293 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 294 | ············<td·align="right"> | 294 | ············<td·align="right"> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 240 | ············<td·align="left"> | 240 | ············<td·align="left"> |
| 241 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 241 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 242 | ············<td·align="right"> | 242 | ············<td·align="right"> |
| 243 | ···············(Last·update: | 243 | ···············(Last·update: |
| 244 | ··············· | 244 | ···············7.1.2024) |
| 245 | ··············· | 245 | ··············· |
| 246 | ············</td> | 246 | ············</td> |
| 247 | ·········</tr> | 247 | ·········</tr> |
| 248 | ······</table> | 248 | ······</table> |
| 249 | ···</body> | 249 | ···</body> |
| 250 | </html> | 250 | </html> |
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| 39 | ··········o·RMS_FORCE | 39 | ··········o·RMS_FORCE |
| 40 | ······················RMS_FORCE {Real} | 40 | ······················RMS_FORCE {Real} |
| 41 | ······················Tolerance·on·RMS·Forces·on·the·BAND. | 41 | ······················Tolerance·on·RMS·Forces·on·the·BAND. |
| 42 | ······················This·keyword·cannot·be·repeated·and·it·expects·precisely | 42 | ······················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 43 | ······················one·real. | 43 | ······················one·real. |
| 44 | ······················Default·value:·3.00000000E-004 | 44 | ······················Default·value:·3.00000000E-004 |
| 45 | =============================================================================== | 45 | =============================================================================== |
| 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 47 | page | 47 | page |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
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| 744 | ···</body> | 744 | ···</body> |
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| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
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| 393 | </html> | 393 | </html> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
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| 377 | ············<td·align="left"> | 377 | ············<td·align="left"> |
| 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 379 | ············<td·align="right"> | 379 | ············<td·align="right"> |
| 380 | ···············(Last·update: | 380 | ···············(Last·update: |
| 381 | ··············· | 381 | ···············7.1.2024) |
| 382 | ··············· | 382 | ··············· |
| 383 | ············</td> | 383 | ············</td> |
| 384 | ·········</tr> | 384 | ·········</tr> |
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| 387 | </html> | 387 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
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| 400 | ············<td·align="left"> | 400 | ············<td·align="left"> |
| 401 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 401 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 402 | ············<td·align="right"> | 402 | ············<td·align="right"> |
| 403 | ···············(Last·update: | 403 | ···············(Last·update: |
| 404 | ··············· | 404 | ···············7.1.2024) |
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| 406 | ············</td> | 406 | ············</td> |
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| 410 | </html> | 410 | </html> |
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| 213 | ············<td·align="left"> | 213 | ············<td·align="left"> |
| 214 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 214 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 215 | ············<td·align="right"> | 215 | ············<td·align="right"> |
| 216 | ···············(Last·update: | 216 | ···············(Last·update: |
| 217 | ··············· | 217 | ···············7.1.2024) |
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| 219 | ············</td> | 219 | ············</td> |
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| 222 | ···</body> | 222 | ···</body> |
| 223 | </html> | 223 | </html> |
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| 220 | ············<td·align="left"> | 220 | ············<td·align="left"> |
| 221 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 221 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 222 | ············<td·align="right"> | 222 | ············<td·align="right"> |
| 223 | ···············(Last·update: | 223 | ···············(Last·update: |
| 224 | ··············· | 224 | ···············7.1.2024) |
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| 230 | </html> | 230 | </html> |
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| 216 | ············<td·align="left"> | 216 | ············<td·align="left"> |
| 217 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 217 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 218 | ············<td·align="right"> | 218 | ············<td·align="right"> |
| 219 | ···············(Last·update: | 219 | ···············(Last·update: |
| 220 | ··············· | 220 | ···············7.1.2024) |
| 221 | ··············· | 221 | ··············· |
| 222 | ············</td> | 222 | ············</td> |
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| 225 | ···</body> | 225 | ···</body> |
| 226 | </html> | 226 | </html> |
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| 34 | ·····················TIMESTEP {Real} | 34 | ·····················TIMESTEP {Real} |
| 35 | ·····················The·length·of·an·integration·step | 35 | ·····················The·length·of·an·integration·step |
| 36 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 36 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 37 | ·····················one·real. | 37 | ·····················one·real. |
| 38 | ·····················Default·value:·5.00000000E-001 | 38 | ·····················Default·value:·5.00000000E-001 |
| 39 | ·····················Default_unit:[fs] | 39 | ·····················Default_unit:[fs] |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 194 | ·········<tr> | 194 | ·········<tr> |
| 195 | ············<td·align="left"> | 195 | ············<td·align="left"> |
| 196 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 196 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 197 | ············<td·align="right"> | 197 | ············<td·align="right"> |
| 198 | ···············(Last·update: | 198 | ···············(Last·update: |
| 199 | ··············· | 199 | ···············7.1.2024) |
| 200 | ··············· | 200 | ··············· |
| 201 | ············</td> | 201 | ············</td> |
| 202 | ·········</tr> | 202 | ·········</tr> |
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| 204 | ···</body> | 204 | ···</body> |
| 205 | </html> | 205 | </html> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
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| 740 | ··············· | 740 | ··············· |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 423 | ·········<tr> | 423 | ·········<tr> |
| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
| 429 | ··············· | 429 | ··············· |
| 430 | ············</td> | 430 | ············</td> |
| 431 | ·········</tr> | 431 | ·········</tr> |
| 432 | ······</table> | 432 | ······</table> |
| 433 | ···</body> | 433 | ···</body> |
| 434 | </html> | 434 | </html> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·positions·of·the·system | 19 | ····························Specify·positions·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·velocities·of·the·system | 19 | ····························Specify·velocities·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 156 | ·········<tr> | 156 | ·········<tr> |
| 157 | ············<td·align="left"> | 157 | ············<td·align="left"> |
| 158 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 158 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 159 | ············<td·align="right"> | 159 | ············<td·align="right"> |
| 160 | ···············(Last·update: | 160 | ···············(Last·update: |
| 161 | ··············· | 161 | ···············7.1.2024) |
| 162 | ··············· | 162 | ··············· |
| 163 | ············</td> | 163 | ············</td> |
| 164 | ·········</tr> | 164 | ·········</tr> |
| 165 | ······</table> | 165 | ······</table> |
| 166 | ···</body> | 166 | ···</body> |
| 167 | </html> | 167 | </html> |
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| 734 | ·········<tr> | 734 | ·········<tr> |
| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
| 742 | ·········</tr> | 742 | ·········</tr> |
| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
| 391 | ······</table> | 391 | ······</table> |
| 392 | ···</body> | 392 | ···</body> |
| 393 | </html> | 393 | </html> |
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| 169 | ·········<tr> | 169 | ·········<tr> |
| 170 | ············<td·align="left"> | 170 | ············<td·align="left"> |
| 171 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 171 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 172 | ············<td·align="right"> | 172 | ············<td·align="right"> |
| 173 | ···············(Last·update: | 173 | ···············(Last·update: |
| 174 | ··············· | 174 | ···············7.1.2024) |
| 175 | ··············· | 175 | ··············· |
| 176 | ············</td> | 176 | ············</td> |
| 177 | ·········</tr> | 177 | ·········</tr> |
| 178 | ······</table> | 178 | ······</table> |
| 179 | ···</body> | 179 | ···</body> |
| 180 | </html> | 180 | </html> |
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| 554 | ·········<tr> | 554 | ·········<tr> |
| 555 | ············<td·align="left"> | 555 | ············<td·align="left"> |
| 556 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 556 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 557 | ············<td·align="right"> | 557 | ············<td·align="right"> |
| 558 | ···············(Last·update: | 558 | ···············(Last·update: |
| 559 | ··············· | 559 | ···············7.1.2024) |
| 560 | ··············· | 560 | ··············· |
| 561 | ············</td> | 561 | ············</td> |
| 562 | ·········</tr> | 562 | ·········</tr> |
| 563 | ······</table> | 563 | ······</table> |
| 564 | ···</body> | 564 | ···</body> |
| 565 | </html> | 565 | </html> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
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| 392 | ······</table> | 392 | ······</table> |
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| 394 | </html> | 394 | </html> |
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| 292 | ············<td·align="left"> | 292 | ············<td·align="left"> |
| 293 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 293 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 294 | ············<td·align="right"> | 294 | ············<td·align="right"> |
| 295 | ···············(Last·update: | 295 | ···············(Last·update: |
| 296 | ··············· | 296 | ···············7.1.2024) |
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| 298 | ············</td> | 298 | ············</td> |
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| 302 | </html> | 302 | </html> |
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| 184 | ············<td·align="left"> | 184 | ············<td·align="left"> |
| 185 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 185 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 186 | ············<td·align="right"> | 186 | ············<td·align="right"> |
| 187 | ···············(Last·update: | 187 | ···············(Last·update: |
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| 189 | ··············· | 189 | ··············· |
| 190 | ············</td> | 190 | ············</td> |
| 191 | ·········</tr> | 191 | ·········</tr> |
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| 194 | </html> | 194 | </html> |
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| 260 | ············<td·align="left"> | 260 | ············<td·align="left"> |
| 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
| 264 | ··············· | 264 | ···············7.1.2024) |
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| 266 | ············</td> | 266 | ············</td> |
| 267 | ·········</tr> | 267 | ·········</tr> |
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| 270 | </html> | 270 | </html> |
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| 172 | ·········<tr> | 172 | ·········<tr> |
| 173 | ············<td·align="left"> | 173 | ············<td·align="left"> |
| 174 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 174 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 175 | ············<td·align="right"> | 175 | ············<td·align="right"> |
| 176 | ···············(Last·update: | 176 | ···············(Last·update: |
| 177 | ··············· | 177 | ···············7.1.2024) |
| 178 | ··············· | 178 | ··············· |
| 179 | ············</td> | 179 | ············</td> |
| 180 | ·········</tr> | 180 | ·········</tr> |
| 181 | ······</table> | 181 | ······</table> |
| 182 | ···</body> | 182 | ···</body> |
| 183 | </html> | 183 | </html> |
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| 34 | ·····························numerical·noise) | 34 | ·····························numerical·noise) |
| 35 | ·····················o···GOLD | 35 | ·····················o···GOLD |
| 36 | ·····························perform·1D·golden·section·search·of·the·minimum | 36 | ·····························perform·1D·golden·section·search·of·the·minimum |
| 37 | ·····························(very·expensive) | 37 | ·····························(very·expensive) |
| 38 | ·····················o···NONE | 38 | ·····················o···NONE |
| 39 | ·····························take·fixed·length·steps | 39 | ·····························take·fixed·length·steps |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 207 | ······<table·class="default"·summary="footer"> | 207 | ······<table·class="default"·summary="footer"> |
| 208 | ·········<tr> | 208 | ·········<tr> |
| 209 | ············<td·align="left"> | 209 | ············<td·align="left"> |
| 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 211 | ············<td·align="right"> | 211 | ············<td·align="right"> |
| 212 | ···············(Last·update: | 212 | ···············(Last·update: |
| 213 | ··············· | 213 | ···············7.1.2024) |
| 214 | ··············· | 214 | ··············· |
| 215 | ············</td> | 215 | ············</td> |
| 216 | ·········</tr> | 216 | ·········</tr> |
| 217 | ······</table> | 217 | ······</table> |
| 218 | ···</body> | 218 | ···</body> |
| 219 | </html> | 219 | </html> |
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| 303 | ·········<tr> | 303 | ·········<tr> |
| 304 | ············<td·align="left"> | 304 | ············<td·align="left"> |
| 305 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 305 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 306 | ············<td·align="right"> | 306 | ············<td·align="right"> |
| 307 | ···············(Last·update: | 307 | ···············(Last·update: |
| 308 | ··············· | 308 | ···············7.1.2024) |
| 309 | ··············· | 309 | ··············· |
| 310 | ············</td> | 310 | ············</td> |
| 311 | ·········</tr> | 311 | ·········</tr> |
| 312 | ······</table> | 312 | ······</table> |
| 313 | ···</body> | 313 | ···</body> |
| 314 | </html> | 314 | </html> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 416 | ······<hr> | 416 | ······<hr> |
| 417 | ······<table·class="default"·summary="footer"> | 417 | ······<table·class="default"·summary="footer"> |
| 418 | ·········<tr> | 418 | ·········<tr> |
| 419 | ············<td·align="left"> | 419 | ············<td·align="left"> |
| 420 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 420 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 421 | ············<td·align="right"> | 421 | ············<td·align="right"> |
| 422 | ···············(Last·update: | 422 | ···············(Last·update: |
| 423 | ··············· | 423 | ···············7.1.2024) |
| 424 | ··············· | 424 | ··············· |
| 425 | ············</td> | 425 | ············</td> |
| 426 | ·········</tr> | 426 | ·········</tr> |
| 427 | ······</table> | 427 | ······</table> |
| 428 | ···</body> | 428 | ···</body> |
| 429 | </html> | 429 | </html> |
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| 733 | ······<hr> | 733 | ······<hr> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 381 | ······<hr> | 381 | ······<hr> |
| 382 | ······<table·class="default"·summary="footer"> | 382 | ······<table·class="default"·summary="footer"> |
| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 94 | ······<hr> | 94 | ······<hr> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 11 | ····*·This·section·can·be·repeated. | 11 | ····*·This·section·can·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·CELL | 13 | ··········o·CELL |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 728 | ·········<tr> | 728 | ·········<tr> |
| 729 | ············<td·align="left"> | 729 | ············<td·align="left"> |
| 730 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 730 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 731 | ············<td·align="right"> | 731 | ············<td·align="right"> |
| 732 | ···············(Last·update: | 732 | ···············(Last·update: |
| 733 | ··············· | 733 | ···············7.1.2024) |
| 734 | ··············· | 734 | ··············· |
| 735 | ············</td> | 735 | ············</td> |
| 736 | ·········</tr> | 736 | ·········</tr> |
| 737 | ······</table> | 737 | ······</table> |
| 738 | ···</body> | 738 | ···</body> |
| 739 | </html> | 739 | </html> |
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| 139 | ······<hr> | 139 | ······<hr> |
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| 141 | ·········<tr> | 141 | ·········<tr> |
| 142 | ············<td·align="left"> | 142 | ············<td·align="left"> |
| 143 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 143 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 144 | ············<td·align="right"> | 144 | ············<td·align="right"> |
| 145 | ···············(Last·update: | 145 | ···············(Last·update: |
| 146 | ··············· | 146 | ···············7.1.2024) |
| 147 | ··············· | 147 | ··············· |
| 148 | ············</td> | 148 | ············</td> |
| 149 | ·········</tr> | 149 | ·········</tr> |
| 150 | ······</table> | 150 | ······</table> |
| 151 | ···</body> | 151 | ···</body> |
| 152 | </html> | 152 | </html> |
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| 426 | ·········<tr> | 426 | ·········<tr> |
| 427 | ············<td·align="left"> | 427 | ············<td·align="left"> |
| 428 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 428 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 429 | ············<td·align="right"> | 429 | ············<td·align="right"> |
| 430 | ···············(Last·update: | 430 | ···············(Last·update: |
| 431 | ··············· | 431 | ···············7.1.2024) |
| 432 | ··············· | 432 | ··············· |
| 433 | ············</td> | 433 | ············</td> |
| 434 | ·········</tr> | 434 | ·········</tr> |
| 435 | ······</table> | 435 | ······</table> |
| 436 | ···</body> | 436 | ···</body> |
| 437 | </html> | 437 | </html> |
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| 127 | ······<hr> | 127 | ······<hr> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
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| 357 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 357 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 246 | ············<td·align="right"> | 246 | ············<td·align="right"> |
| 247 | ···············(Last·update: | 247 | ···············(Last·update: |
| 248 | ··············· | 248 | ···············7.1.2024) |
| 249 | ··············· | 249 | ··············· |
| 250 | ············</td> | 250 | ············</td> |
| 251 | ·········</tr> | 251 | ·········</tr> |
| 252 | ······</table> | 252 | ······</table> |
| 253 | ···</body> | 253 | ···</body> |
| 254 | </html> | 254 | </html> |
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| 255 | ············<td·align="left"> | 255 | ············<td·align="left"> |
| 256 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 256 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 257 | ············<td·align="right"> | 257 | ············<td·align="right"> |
| 258 | ···············(Last·update: | 258 | ···············(Last·update: |
| 259 | ··············· | 259 | ···············7.1.2024) |
| 260 | ··············· | 260 | ··············· |
| 261 | ············</td> | 261 | ············</td> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
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| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
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| 412 | ············<td·align="left"> | 412 | ············<td·align="left"> |
| 413 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 413 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 414 | ············<td·align="right"> | 414 | ············<td·align="right"> |
| 415 | ···············(Last·update: | 415 | ···············(Last·update: |
| 416 | ··············· | 416 | ···············7.1.2024) |
| 417 | ··············· | 417 | ··············· |
| 418 | ············</td> | 418 | ············</td> |
| 419 | ·········</tr> | 419 | ·········</tr> |
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| 234 | ············<td·align="left"> | 234 | ············<td·align="left"> |
| 235 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 235 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 236 | ············<td·align="right"> | 236 | ············<td·align="right"> |
| 237 | ···············(Last·update: | 237 | ···············(Last·update: |
| 238 | ··············· | 238 | ···············7.1.2024) |
| 239 | ··············· | 239 | ··············· |
| 240 | ············</td> | 240 | ············</td> |
| 241 | ·········</tr> | 241 | ·········</tr> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
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| 393 | </html> | 393 | </html> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
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| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real} | 19 | ····························{Real} |
| 20 | ····························Specified·the·theta | 20 | ····························Specified·the·theta |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects | 21 | ····························This·keyword·can·be·repeated·and·it·expects |
| 22 | ····························precisely·one·real. | 22 | ····························precisely·one·real. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real} | 19 | ····························{Real} |
| 20 | ····························Specified·the·theta | 20 | ····························Specified·the·theta |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects | 21 | ····························This·keyword·can·be·repeated·and·it·expects |
| 22 | ····························precisely·one·real. | 22 | ····························precisely·one·real. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
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| 140 | </html> | 140 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real} | 19 | ····························{Real} |
| 20 | ····························Specified·the·positions | 20 | ····························Specified·the·positions |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects | 21 | ····························This·keyword·can·be·repeated·and·it·expects |
| 22 | ····························precisely·one·real. | 22 | ····························precisely·one·real. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 18 | ····*·****·Keyword·descriptions·**** | 18 | ····*·****·Keyword·descriptions·**** |
| 19 | ··········o·DEFAULT_KEYWORD | 19 | ··········o·DEFAULT_KEYWORD |
| 20 | ····························{Real} | 20 | ····························{Real} |
| 21 | ····························Specified·the·velocities | 21 | ····························Specified·the·velocities |
| 22 | ····························This·keyword·can·be·repeated·and·it·expects | 22 | ····························This·keyword·can·be·repeated·and·it·expects |
| 23 | ····························precisely·one·real. | 23 | ····························precisely·one·real. |
| 24 | =============================================================================== | 24 | =============================================================================== |
| 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 26 | page | 26 | page |
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| 170 | ······<hr> | 170 | ······<hr> |
| 171 | ······<table·class="default"·summary="footer"> | 171 | ······<table·class="default"·summary="footer"> |
| 172 | ·········<tr> | 172 | ·········<tr> |
| 173 | ············<td·align="left"> | 173 | ············<td·align="left"> |
| 174 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 174 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 175 | ············<td·align="right"> | 175 | ············<td·align="right"> |
| 176 | ···············(Last·update: | 176 | ···············(Last·update: |
| 177 | ··············· | 177 | ···············7.1.2024) |
| 178 | ··············· | 178 | ··············· |
| 179 | ············</td> | 179 | ············</td> |
| 180 | ·········</tr> | 180 | ·········</tr> |
| 181 | ······</table> | 181 | ······</table> |
| 182 | ···</body> | 182 | ···</body> |
| 183 | </html> | 183 | </html> |
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| 25 | ··········o·WW | 25 | ··········o·WW |
| 26 | ···············WW {Real} | 26 | ···············WW {Real} |
| 27 | ···············Specify·the·height·of·the·gaussian:·WW*e^(-((CV-POS)/sigma)^2) | 27 | ···············Specify·the·height·of·the·gaussian:·WW*e^(-((CV-POS)/sigma)^2) |
| 28 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 28 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 29 | ···············real. | 29 | ···············real. |
| 30 | ···············Default_unit:[hartree] | 30 | ···············Default_unit:[hartree] |
| 31 | =============================================================================== | 31 | =============================================================================== |
| 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 33 | page | 33 | page |
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| 191 | ······<hr> | 191 | ······<hr> |
| 192 | ······<table·class="default"·summary="footer"> | 192 | ······<table·class="default"·summary="footer"> |
| 193 | ·········<tr> | 193 | ·········<tr> |
| 194 | ············<td·align="left"> | 194 | ············<td·align="left"> |
| 195 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
| 198 | ··············· | 198 | ···············7.1.2024) |
| 199 | ··············· | 199 | ··············· |
| 200 | ············</td> | 200 | ············</td> |
| 201 | ·········</tr> | 201 | ·········</tr> |
| 202 | ······</table> | 202 | ······</table> |
| 203 | ···</body> | 203 | ···</body> |
| 204 | </html> | 204 | </html> |
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| 33 | ··············K {Real} | 33 | ··············K {Real} |
| 34 | ··············Specify·the·value·of·the·quadratic·potential·constant:·K*(CV- | 34 | ··············Specify·the·value·of·the·quadratic·potential·constant:·K*(CV- |
| 35 | ··············POS)^2 | 35 | ··············POS)^2 |
| 36 | ··············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 36 | ··············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 37 | ··············real. | 37 | ··············real. |
| 38 | ··············Default_unit:[hartree] | 38 | ··············Default_unit:[hartree] |
| 39 | =============================================================================== | 39 | =============================================================================== |
| 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 41 | page | 41 | page |
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| 191 | ······<hr> | 191 | ······<hr> |
| 192 | ······<table·class="default"·summary="footer"> | 192 | ······<table·class="default"·summary="footer"> |
| 193 | ·········<tr> | 193 | ·········<tr> |
| 194 | ············<td·align="left"> | 194 | ············<td·align="left"> |
| 195 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
| 198 | ··············· | 198 | ···············7.1.2024) |
| 199 | ··············· | 199 | ··············· |
| 200 | ············</td> | 200 | ············</td> |
| 201 | ·········</tr> | 201 | ·········</tr> |
| 202 | ······</table> | 202 | ······</table> |
| 203 | ···</body> | 203 | ···</body> |
| 204 | </html> | 204 | </html> |
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| 33 | ··············K {Real} | 33 | ··············K {Real} |
| 34 | ··············Specify·the·value·of·the·quartic·potential·constant:·K*(CV-(POS+/ | 34 | ··············Specify·the·value·of·the·quartic·potential·constant:·K*(CV-(POS+/ |
| 35 | ··············-(1/K^(1/4))))^4 | 35 | ··············-(1/K^(1/4))))^4 |
| 36 | ··············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 36 | ··············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 37 | ··············real. | 37 | ··············real. |
| 38 | ··············Default_unit:[hartree] | 38 | ··············Default_unit:[hartree] |
| 39 | =============================================================================== | 39 | =============================================================================== |
| 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 40 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 41 | page | 41 | page |
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| 158 | ·········<tr> | 158 | ·········<tr> |
| 159 | ············<td·align="left"> | 159 | ············<td·align="left"> |
| 160 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 160 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 161 | ············<td·align="right"> | 161 | ············<td·align="right"> |
| 162 | ···············(Last·update: | 162 | ···············(Last·update: |
| 163 | ··············· | 163 | ···············7.1.2024) |
| 164 | ··············· | 164 | ··············· |
| 165 | ············</td> | 165 | ············</td> |
| 166 | ·········</tr> | 166 | ·········</tr> |
| 167 | ······</table> | 167 | ······</table> |
| 168 | ···</body> | 168 | ···</body> |
| 169 | </html> | 169 | </html> |
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| 210 | ·········<tr> | 210 | ·········<tr> |
| 211 | ············<td·align="left"> | 211 | ············<td·align="left"> |
| 212 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 212 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 213 | ············<td·align="right"> | 213 | ············<td·align="right"> |
| 214 | ···············(Last·update: | 214 | ···············(Last·update: |
| 215 | ··············· | 215 | ···············7.1.2024) |
| 216 | ··············· | 216 | ··············· |
| 217 | ············</td> | 217 | ············</td> |
| 218 | ·········</tr> | 218 | ·········</tr> |
| 219 | ······</table> | 219 | ······</table> |
| 220 | ···</body> | 220 | ···</body> |
| 221 | </html> | 221 | </html> |
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| 285 | ·········<tr> | 285 | ·········<tr> |
| 286 | ············<td·align="left"> | 286 | ············<td·align="left"> |
| 287 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 287 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 288 | ············<td·align="right"> | 288 | ············<td·align="right"> |
| 289 | ···············(Last·update: | 289 | ···············(Last·update: |
| 290 | ··············· | 290 | ···············7.1.2024) |
| 291 | ··············· | 291 | ··············· |
| 292 | ············</td> | 292 | ············</td> |
| 293 | ·········</tr> | 293 | ·········</tr> |
| 294 | ······</table> | 294 | ······</table> |
| 295 | ···</body> | 295 | ···</body> |
| 296 | </html> | 296 | </html> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 261 | ······<hr> | 261 | ······<hr> |
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| 263 | ·········<tr> | 263 | ·········<tr> |
| 264 | ············<td·align="left"> | 264 | ············<td·align="left"> |
| 265 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 265 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 266 | ············<td·align="right"> | 266 | ············<td·align="right"> |
| 267 | ···············(Last·update: | 267 | ···············(Last·update: |
| 268 | ··············· | 268 | ···············7.1.2024) |
| 269 | ··············· | 269 | ··············· |
| 270 | ············</td> | 270 | ············</td> |
| 271 | ·········</tr> | 271 | ·········</tr> |
| 272 | ······</table> | 272 | ······</table> |
| 273 | ···</body> | 273 | ···</body> |
| 274 | </html> | 274 | </html> |
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| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 389 | ·········<tr> | 389 | ·········<tr> |
| 390 | ············<td·align="left"> | 390 | ············<td·align="left"> |
| 391 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 391 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 392 | ············<td·align="right"> | 392 | ············<td·align="right"> |
| 393 | ···············(Last·update: | 393 | ···············(Last·update: |
| 394 | ··············· | 394 | ···············7.1.2024) |
| 395 | ··············· | 395 | ··············· |
| 396 | ············</td> | 396 | ············</td> |
| 397 | ·········</tr> | 397 | ·········</tr> |
| 398 | ······</table> | 398 | ······</table> |
| 399 | ···</body> | 399 | ···</body> |
| 400 | </html> | 400 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
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| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 386 | ·········<tr> | 386 | ·········<tr> |
| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
| 392 | ··············· | 392 | ··············· |
| 393 | ············</td> | 393 | ············</td> |
| 394 | ·········</tr> | 394 | ·········</tr> |
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| 396 | ···</body> | 396 | ···</body> |
| 397 | </html> | 397 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
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| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
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| 395 | </html> | 395 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
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| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 13 | ··········o·COLVAR | 13 | ··········o·COLVAR |
| 14 | ··········o·HILLS | 14 | ··········o·HILLS |
| 15 | ··········o·PROGRAM_RUN_INFO | 15 | ··········o·PROGRAM_RUN_INFO |
| 16 | ··········o·TEMPERATURE_COLVAR | 16 | ··········o·TEMPERATURE_COLVAR |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real} | 19 | ····························{Real} |
| 20 | ····························Specify·the·spawned·hills | 20 | ····························Specify·the·spawned·hills |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects | 21 | ····························This·keyword·can·be·repeated·and·it·expects |
| 22 | ····························precisely·one·real. | 22 | ····························precisely·one·real. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 18 | ····*·****·Keyword·descriptions·**** | 18 | ····*·****·Keyword·descriptions·**** |
| 19 | ··········o·DEFAULT_KEYWORD | 19 | ··········o·DEFAULT_KEYWORD |
| 20 | ····························{Real} | 20 | ····························{Real} |
| 21 | ····························Specify·the·spawned·hills | 21 | ····························Specify·the·spawned·hills |
| 22 | ····························This·keyword·can·be·repeated·and·it·expects | 22 | ····························This·keyword·can·be·repeated·and·it·expects |
| 23 | ····························precisely·one·real. | 23 | ····························precisely·one·real. |
| 24 | =============================================================================== | 24 | =============================================================================== |
| 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 26 | page | 26 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·the·spawned·hills | 20 | ····························Specify·the·spawned·hills |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 21 | ····*·****·Keyword·descriptions·**** | 21 | ····*·****·Keyword·descriptions·**** |
| 22 | ··········o·DEFAULT_KEYWORD | 22 | ··········o·DEFAULT_KEYWORD |
| 23 | ····························{Real}·... | 23 | ····························{Real}·... |
| 24 | ····························Specify·the·spawned·hills | 24 | ····························Specify·the·spawned·hills |
| 25 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 25 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 26 | ····························of·reals. | 26 | ····························of·reals. |
| 27 | =============================================================================== | 27 | =============================================================================== |
| 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 28 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 29 | page | 29 | page |
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| 1076 | ······<hr> | 1076 | ······<hr> |
| 1077 | ······<table·class="default"·summary="footer"> | 1077 | ······<table·class="default"·summary="footer"> |
| 1078 | ·········<tr> | 1078 | ·········<tr> |
| 1079 | ············<td·align="left"> | 1079 | ············<td·align="left"> |
| 1080 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1080 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1081 | ············<td·align="right"> | 1081 | ············<td·align="right"> |
| 1082 | ···············(Last·update: | 1082 | ···············(Last·update: |
| 1083 | ··············· | 1083 | ···············7.1.2024) |
| 1084 | ··············· | 1084 | ··············· |
| 1085 | ············</td> | 1085 | ············</td> |
| 1086 | ·········</tr> | 1086 | ·········</tr> |
| 1087 | ······</table> | 1087 | ······</table> |
| 1088 | ···</body> | 1088 | ···</body> |
| 1089 | </html> | 1089 | </html> |
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| 247 | ···············WW {Real} | 247 | ···············WW {Real} |
| 248 | ···············Specifies·the·height·of·the·gaussian·to·spawn.·Default·0.1·. | 248 | ···············Specifies·the·height·of·the·gaussian·to·spawn.·Default·0.1·. |
| 249 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 249 | ···············This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 250 | ···············real. | 250 | ···············real. |
| 251 | ···············Default·value:·1.00000000E-001 | 251 | ···············Default·value:·1.00000000E-001 |
| 252 | ···············Default_unit:[hartree] | 252 | ···············Default_unit:[hartree] |
| 253 | =============================================================================== | 253 | =============================================================================== |
| 254 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 254 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 255 | page | 255 | page |
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| 364 | ······<hr> | 364 | ······<hr> |
| 365 | ······<table·class="default"·summary="footer"> | 365 | ······<table·class="default"·summary="footer"> |
| 366 | ·········<tr> | 366 | ·········<tr> |
| 367 | ············<td·align="left"> | 367 | ············<td·align="left"> |
| 368 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 368 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 369 | ············<td·align="right"> | 369 | ············<td·align="right"> |
| 370 | ···············(Last·update: | 370 | ···············(Last·update: |
| 371 | ··············· | 371 | ···············7.1.2024) |
| 372 | ··············· | 372 | ··············· |
| 373 | ············</td> | 373 | ············</td> |
| 374 | ·········</tr> | 374 | ·········</tr> |
| 375 | ······</table> | 375 | ······</table> |
| 376 | ···</body> | 376 | ···</body> |
| 377 | </html> | 377 | </html> |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 18 | ····*·****·Keyword·descriptions·**** | 18 | ····*·****·Keyword·descriptions·**** |
| 19 | ··········o·COLVAR | 19 | ··········o·COLVAR |
| 20 | ···················COLVAR {Integer} | 20 | ···················COLVAR {Integer} |
| 21 | ···················Specifies·the·colvar·used·to·compute·free·energy | 21 | ···················Specifies·the·colvar·used·to·compute·free·energy |
| 22 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 22 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 23 | ···················integer. | 23 | ···················integer. |
| 24 | =============================================================================== | 24 | =============================================================================== |
| 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 26 | page | 26 | page |
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| 94 | ······<hr> | 94 | ······<hr> |
| 95 | ······<table·class="default"·summary="footer"> | 95 | ······<table·class="default"·summary="footer"> |
| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 12 | ····*·This·section·cannot·be·repeated. | 12 | ····*·This·section·cannot·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·CONVERGENCE_CONTROL | 14 | ··········o·CONVERGENCE_CONTROL |
| 15 | ··········o·UVAR | 15 | ··········o·UVAR |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 158 | ······<hr> | 158 | ······<hr> |
| 159 | ······<table·class="default"·summary="footer"> | 159 | ······<table·class="default"·summary="footer"> |
| 160 | ·········<tr> | 160 | ·········<tr> |
| 161 | ············<td·align="left"> | 161 | ············<td·align="left"> |
| 162 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 162 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 163 | ············<td·align="right"> | 163 | ············<td·align="right"> |
| 164 | ···············(Last·update: | 164 | ···············(Last·update: |
| 165 | ··············· | 165 | ···············7.1.2024) |
| 166 | ··············· | 166 | ··············· |
| 167 | ············</td> | 167 | ············</td> |
| 168 | ·········</tr> | 168 | ·········</tr> |
| 169 | ······</table> | 169 | ······</table> |
| 170 | ···</body> | 170 | ···</body> |
| 171 | </html> | 171 | </html> |
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| 28 | ·······················o···AC | 28 | ·······················o···AC |
| 29 | ·······························Alchemical·Change | 29 | ·······························Alchemical·Change |
| 30 | ·······················o···METADYN | 30 | ·······················o···METADYN |
| 31 | ·······························Metadynamics | 31 | ·······························Metadynamics |
| 32 | ·······················o···UI | 32 | ·······················o···UI |
| 33 | ·······························Umbrella·Integration | 33 | ·······························Umbrella·Integration |
| 34 | =============================================================================== | 34 | =============================================================================== |
| 35 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 35 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 36 | page | 36 | page |
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| 733 | ······<hr> | 733 | ······<hr> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 381 | ······<hr> | 381 | ······<hr> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 289 | ······<hr> | 289 | ······<hr> |
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| 291 | ·········<tr> | 291 | ·········<tr> |
| 292 | ············<td·align="left"> | 292 | ············<td·align="left"> |
| 293 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 293 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 294 | ············<td·align="right"> | 294 | ············<td·align="right"> |
| 295 | ···············(Last·update: | 295 | ···············(Last·update: |
| 296 | ··············· | 296 | ···············7.1.2024) |
| 297 | ··············· | 297 | ··············· |
| 298 | ············</td> | 298 | ············</td> |
| 299 | ·········</tr> | 299 | ·········</tr> |
| 300 | ······</table> | 300 | ······</table> |
| 301 | ···</body> | 301 | ···</body> |
| 302 | </html> | 302 | </html> |
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| 183 | ·········<tr> | 183 | ·········<tr> |
| 184 | ············<td·align="left"> | 184 | ············<td·align="left"> |
| 185 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 185 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 186 | ············<td·align="right"> | 186 | ············<td·align="right"> |
| 187 | ···············(Last·update: | 187 | ···············(Last·update: |
| 188 | ··············· | 188 | ···············7.1.2024) |
| 189 | ··············· | 189 | ··············· |
| 190 | ············</td> | 190 | ············</td> |
| 191 | ·········</tr> | 191 | ·········</tr> |
| 192 | ······</table> | 192 | ······</table> |
| 193 | ···</body> | 193 | ···</body> |
| 194 | </html> | 194 | </html> |
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| 259 | ·········<tr> | 259 | ·········<tr> |
| 260 | ············<td·align="left"> | 260 | ············<td·align="left"> |
| 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
| 264 | ··············· | 264 | ···············7.1.2024) |
| 265 | ··············· | 265 | ··············· |
| 266 | ············</td> | 266 | ············</td> |
| 267 | ·········</tr> | 267 | ·········</tr> |
| 268 | ······</table> | 268 | ······</table> |
| 269 | ···</body> | 269 | ···</body> |
| 270 | </html> | 270 | </html> |
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| 170 | ······<hr> | 170 | ······<hr> |
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| 172 | ·········<tr> | 172 | ·········<tr> |
| 173 | ············<td·align="left"> | 173 | ············<td·align="left"> |
| 174 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 174 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 175 | ············<td·align="right"> | 175 | ············<td·align="right"> |
| 176 | ···············(Last·update: | 176 | ···············(Last·update: |
| 177 | ··············· | 177 | ···············7.1.2024) |
| 178 | ··············· | 178 | ··············· |
| 179 | ············</td> | 179 | ············</td> |
| 180 | ·········</tr> | 180 | ·········</tr> |
| 181 | ······</table> | 181 | ······</table> |
| 182 | ···</body> | 182 | ···</body> |
| 183 | </html> | 183 | </html> |
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| 34 | ·····························numerical·noise) | 34 | ·····························numerical·noise) |
| 35 | ·····················o···GOLD | 35 | ·····················o···GOLD |
| 36 | ·····························perform·1D·golden·section·search·of·the·minimum | 36 | ·····························perform·1D·golden·section·search·of·the·minimum |
| 37 | ·····························(very·expensive) | 37 | ·····························(very·expensive) |
| 38 | ·····················o···NONE | 38 | ·····················o···NONE |
| 39 | ·····························take·fixed·length·steps | 39 | ·····························take·fixed·length·steps |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 206 | ······<hr> | 206 | ······<hr> |
| 207 | ······<table·class="default"·summary="footer"> | 207 | ······<table·class="default"·summary="footer"> |
| 208 | ·········<tr> | 208 | ·········<tr> |
| 209 | ············<td·align="left"> | 209 | ············<td·align="left"> |
| 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 211 | ············<td·align="right"> | 211 | ············<td·align="right"> |
| 212 | ···············(Last·update: | 212 | ···············(Last·update: |
| 213 | ··············· | 213 | ···············7.1.2024) |
| 214 | ··············· | 214 | ··············· |
| 215 | ············</td> | 215 | ············</td> |
| 216 | ·········</tr> | 216 | ·········</tr> |
| 217 | ······</table> | 217 | ······</table> |
| 218 | ···</body> | 218 | ···</body> |
| 219 | </html> | 219 | </html> |
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| 301 | ······<hr> | 301 | ······<hr> |
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| 303 | ·········<tr> | 303 | ·········<tr> |
| 304 | ············<td·align="left"> | 304 | ············<td·align="left"> |
| 305 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 305 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 306 | ············<td·align="right"> | 306 | ············<td·align="right"> |
| 307 | ···············(Last·update: | 307 | ···············(Last·update: |
| 308 | ··············· | 308 | ···············7.1.2024) |
| 309 | ··············· | 309 | ··············· |
| 310 | ············</td> | 310 | ············</td> |
| 311 | ·········</tr> | 311 | ·········</tr> |
| 312 | ······</table> | 312 | ······</table> |
| 313 | ···</body> | 313 | ···</body> |
| 314 | </html> | 314 | </html> |
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| 733 | ······<hr> | 733 | ······<hr> |
| 734 | ······<table·class="default"·summary="footer"> | 734 | ······<table·class="default"·summary="footer"> |
| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 381 | ······<hr> | 381 | ······<hr> |
| 382 | ······<table·class="default"·summary="footer"> | 382 | ······<table·class="default"·summary="footer"> |
| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 93 | ······<hr> | 93 | ······<hr> |
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| 95 | ·········<tr> | 95 | ·········<tr> |
| 96 | ············<td·align="left"> | 96 | ············<td·align="left"> |
| 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 98 | ············<td·align="right"> | 98 | ············<td·align="right"> |
| 99 | ···············(Last·update: | 99 | ···············(Last·update: |
| 100 | ··············· | 100 | ···············7.1.2024) |
| 101 | ··············· | 101 | ··············· |
| 102 | ············</td> | 102 | ············</td> |
| 103 | ·········</tr> | 103 | ·········</tr> |
| 104 | ······</table> | 104 | ······</table> |
| 105 | ···</body> | 105 | ···</body> |
| 106 | </html> | 106 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·MOTION·/·GEO_OPT·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·MOTION·/·GEO_OPT·/·PRINT |
| 11 | ····*·This·section·can·be·repeated. | 11 | ····*·This·section·can·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·PROGRAM_RUN_INFO | 13 | ··········o·PROGRAM_RUN_INFO |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 736 | ······<hr> | 736 | ······<hr> |
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| 738 | ·········<tr> | 738 | ·········<tr> |
| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
| 746 | ·········</tr> | 746 | ·········</tr> |
| 747 | ······</table> | 747 | ······</table> |
| 748 | ···</body> | 748 | ···</body> |
| 749 | </html> | 749 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 384 | ······<hr> | 384 | ······<hr> |
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| 386 | ·········<tr> | 386 | ·········<tr> |
| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
| 392 | ··············· | 392 | ··············· |
| 393 | ············</td> | 393 | ············</td> |
| 394 | ·········</tr> | 394 | ·········</tr> |
| 395 | ······</table> | 395 | ······</table> |
| 396 | ···</body> | 396 | ···</body> |
| 397 | </html> | 397 | </html> |
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| 294 | ·········<tr> | 294 | ·········<tr> |
| 295 | ············<td·align="left"> | 295 | ············<td·align="left"> |
| 296 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 296 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 297 | ············<td·align="right"> | 297 | ············<td·align="right"> |
| 298 | ···············(Last·update: | 298 | ···············(Last·update: |
| 299 | ··············· | 299 | ···············7.1.2024) |
| 300 | ··············· | 300 | ··············· |
| 301 | ············</td> | 301 | ············</td> |
| 302 | ·········</tr> | 302 | ·········</tr> |
| 303 | ······</table> | 303 | ······</table> |
| 304 | ···</body> | 304 | ···</body> |
| 305 | </html> | 305 | </html> |
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| 184 | ······<hr> | 184 | ······<hr> |
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| 186 | ·········<tr> | 186 | ·········<tr> |
| 187 | ············<td·align="left"> | 187 | ············<td·align="left"> |
| 188 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 188 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 189 | ············<td·align="right"> | 189 | ············<td·align="right"> |
| 190 | ···············(Last·update: | 190 | ···············(Last·update: |
| 191 | ··············· | 191 | ···············7.1.2024) |
| 192 | ··············· | 192 | ··············· |
| 193 | ············</td> | 193 | ············</td> |
| 194 | ·········</tr> | 194 | ·········</tr> |
| 195 | ······</table> | 195 | ······</table> |
| 196 | ···</body> | 196 | ···</body> |
| 197 | </html> | 197 | </html> |
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| 260 | ······<hr> | 260 | ······<hr> |
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| 262 | ·········<tr> | 262 | ·········<tr> |
| 263 | ············<td·align="left"> | 263 | ············<td·align="left"> |
| 264 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 264 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 265 | ············<td·align="right"> | 265 | ············<td·align="right"> |
| 266 | ···············(Last·update: | 266 | ···············(Last·update: |
| 267 | ··············· | 267 | ···············7.1.2024) |
| 268 | ··············· | 268 | ··············· |
| 269 | ············</td> | 269 | ············</td> |
| 270 | ·········</tr> | 270 | ·········</tr> |
| 271 | ······</table> | 271 | ······</table> |
| 272 | ···</body> | 272 | ···</body> |
| 273 | </html> | 273 | </html> |
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| 175 | ·········<tr> | 175 | ·········<tr> |
| 176 | ············<td·align="left"> | 176 | ············<td·align="left"> |
| 177 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 177 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 178 | ············<td·align="right"> | 178 | ············<td·align="right"> |
| 179 | ···············(Last·update: | 179 | ···············(Last·update: |
| 180 | ··············· | 180 | ···············7.1.2024) |
| 181 | ··············· | 181 | ··············· |
| 182 | ············</td> | 182 | ············</td> |
| 183 | ·········</tr> | 183 | ·········</tr> |
| 184 | ······</table> | 184 | ······</table> |
| 185 | ···</body> | 185 | ···</body> |
| 186 | </html> | 186 | </html> |
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| 35 | ·····························numerical·noise) | 35 | ·····························numerical·noise) |
| 36 | ·····················o···GOLD | 36 | ·····················o···GOLD |
| 37 | ·····························perform·1D·golden·section·search·of·the·minimum | 37 | ·····························perform·1D·golden·section·search·of·the·minimum |
| 38 | ·····························(very·expensive) | 38 | ·····························(very·expensive) |
| 39 | ·····················o···NONE | 39 | ·····················o···NONE |
| 40 | ·····························take·fixed·length·steps | 40 | ·····························take·fixed·length·steps |
| 41 | =============================================================================== | 41 | =============================================================================== |
| 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 42 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 43 | page | 43 | page |
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| 211 | ·········<tr> | 211 | ·········<tr> |
| 212 | ············<td·align="left"> | 212 | ············<td·align="left"> |
| 213 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 213 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 214 | ············<td·align="right"> | 214 | ············<td·align="right"> |
| 215 | ···············(Last·update: | 215 | ···············(Last·update: |
| 216 | ··············· | 216 | ···············7.1.2024) |
| 217 | ··············· | 217 | ··············· |
| 218 | ············</td> | 218 | ············</td> |
| 219 | ·········</tr> | 219 | ·········</tr> |
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| 222 | </html> | 222 | </html> |
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| 308 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 308 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 309 | ············<td·align="right"> | 309 | ············<td·align="right"> |
| 310 | ···············(Last·update: | 310 | ···············(Last·update: |
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| 313 | ············</td> | 313 | ············</td> |
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| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
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| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
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| 387 | ············<td·align="left"> | 387 | ············<td·align="left"> |
| 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 388 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 389 | ············<td·align="right"> | 389 | ············<td·align="right"> |
| 390 | ···············(Last·update: | 390 | ···············(Last·update: |
| 391 | ··············· | 391 | ···············7.1.2024) |
| 392 | ··············· | 392 | ··············· |
| 393 | ············</td> | 393 | ············</td> |
| 394 | ·········</tr> | 394 | ·········</tr> |
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| 739 | ············<td·align="left"> | 739 | ············<td·align="left"> |
| 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 740 | ···············Back·to·the·<a·href="../../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 741 | ············<td·align="right"> | 741 | ············<td·align="right"> |
| 742 | ···············(Last·update: | 742 | ···············(Last·update: |
| 743 | ··············· | 743 | ···············7.1.2024) |
| 744 | ··············· | 744 | ··············· |
| 745 | ············</td> | 745 | ············</td> |
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| 427 | ·········<tr> | 427 | ·········<tr> |
| 428 | ············<td·align="left"> | 428 | ············<td·align="left"> |
| 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 429 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 430 | ············<td·align="right"> | 430 | ············<td·align="right"> |
| 431 | ···············(Last·update: | 431 | ···············(Last·update: |
| 432 | ··············· | 432 | ···············7.1.2024) |
| 433 | ··············· | 433 | ··············· |
| 434 | ············</td> | 434 | ············</td> |
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| 437 | ···</body> | 437 | ···</body> |
| 438 | </html> | 438 | </html> |
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| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 13 | ····*·This·section·can·be·repeated. | 13 | ····*·This·section·can·be·repeated. |
| 14 | ····*·****·Subsections·**** | 14 | ····*·****·Subsections·**** |
| 15 | ··········o·PROGRAM_RUN_INFO | 15 | ··········o·PROGRAM_RUN_INFO |
| 16 | ··········o·ROTATIONAL_INFO | 16 | ··········o·ROTATIONAL_INFO |
| 17 | ····*·****·Keywords·**** | 17 | ····*·****·Keywords·**** |
| 18 | ··········o·none | 18 | ··········o·none |
| 19 | =============================================================================== | 19 | =============================================================================== |
| 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 20 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 21 | page | 21 | page |
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| 415 | ············<td·align="left"> | 415 | ············<td·align="left"> |
| 416 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 416 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 417 | ············<td·align="right"> | 417 | ············<td·align="right"> |
| 418 | ···············(Last·update: | 418 | ···············(Last·update: |
| 419 | ··············· | 419 | ···············7.1.2024) |
| 420 | ··············· | 420 | ··············· |
| 421 | ············</td> | 421 | ············</td> |
| 422 | ·········</tr> | 422 | ·········</tr> |
| 423 | ······</table> | 423 | ······</table> |
| 424 | ···</body> | 424 | ···</body> |
| 425 | </html> | 425 | </html> |
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| 314 | ············<td·align="left"> | 314 | ············<td·align="left"> |
| 315 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 315 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 316 | ············<td·align="right"> | 316 | ············<td·align="right"> |
| 317 | ···············(Last·update: | 317 | ···············(Last·update: |
| 318 | ··············· | 318 | ···············7.1.2024) |
| 319 | ··············· | 319 | ··············· |
| 320 | ············</td> | 320 | ············</td> |
| 321 | ·········</tr> | 321 | ·········</tr> |
| 322 | ······</table> | 322 | ······</table> |
| 323 | ···</body> | 323 | ···</body> |
| 324 | </html> | 324 | </html> |
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| 156 | ············<td·align="left"> | 156 | ············<td·align="left"> |
| 157 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 157 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 158 | ············<td·align="right"> | 158 | ············<td·align="right"> |
| 159 | ···············(Last·update: | 159 | ···············(Last·update: |
| 160 | ··············· | 160 | ···············7.1.2024) |
| 161 | ··············· | 161 | ··············· |
| 162 | ············</td> | 162 | ············</td> |
| 163 | ·········</tr> | 163 | ·········</tr> |
| 164 | ······</table> | 164 | ······</table> |
| 165 | ···</body> | 165 | ···</body> |
| 166 | </html> | 166 | </html> |
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| 469 | ············<td·align="left"> | 469 | ············<td·align="left"> |
| 470 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 470 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 471 | ············<td·align="right"> | 471 | ············<td·align="right"> |
| 472 | ···············(Last·update: | 472 | ···············(Last·update: |
| 473 | ··············· | 473 | ···············7.1.2024) |
| 474 | ··············· | 474 | ··············· |
| 475 | ············</td> | 475 | ············</td> |
| 476 | ·········</tr> | 476 | ·········</tr> |
| 477 | ······</table> | 477 | ······</table> |
| 478 | ···</body> | 478 | ···</body> |
| 479 | </html> | 479 | </html> |
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| 216 | ·········<tr> | 216 | ·········<tr> |
| 217 | ············<td·align="left"> | 217 | ············<td·align="left"> |
| 218 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 218 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 219 | ············<td·align="right"> | 219 | ············<td·align="right"> |
| 220 | ···············(Last·update: | 220 | ···············(Last·update: |
| 221 | ··············· | 221 | ···············7.1.2024) |
| 222 | ··············· | 222 | ··············· |
| 223 | ············</td> | 223 | ············</td> |
| 224 | ·········</tr> | 224 | ·········</tr> |
| 225 | ······</table> | 225 | ······</table> |
| 226 | ···</body> | 226 | ···</body> |
| 227 | </html> | 227 | </html> |
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| 40 | ··········o·PBIAS | 40 | ··········o·PBIAS |
| 41 | ··················PBIAS {Real} ... | 41 | ··················PBIAS {Real} ... |
| 42 | ··················The·probability·of·swapping·to·an·inner·region·in·an·AVBMC | 42 | ··················The·probability·of·swapping·to·an·inner·region·in·an·AVBMC |
| 43 | ··················swap·move·for·each·molecule·type. | 43 | ··················swap·move·for·each·molecule·type. |
| 44 | ··················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 44 | ··················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 45 | ··················reals. | 45 | ··················reals. |
| 46 | =============================================================================== | 46 | =============================================================================== |
| 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 47 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 48 | page | 48 | page |
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| 164 | ·········<tr> | 164 | ·········<tr> |
| 165 | ············<td·align="left"> | 165 | ············<td·align="left"> |
| 166 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 166 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 167 | ············<td·align="right"> | 167 | ············<td·align="right"> |
| 168 | ···············(Last·update: | 168 | ···············(Last·update: |
| 169 | ··············· | 169 | ···············7.1.2024) |
| 170 | ··············· | 170 | ··············· |
| 171 | ············</td> | 171 | ············</td> |
| 172 | ·········</tr> | 172 | ·········</tr> |
| 173 | ······</table> | 173 | ······</table> |
| 174 | ···</body> | 174 | ···</body> |
| 175 | </html> | 175 | </html> |
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| 26 | ······················Default·value:·1.00000000E+000 | 26 | ······················Default·value:·1.00000000E+000 |
| 27 | ··········o·RMVOLUME | 27 | ··········o·RMVOLUME |
| 28 | ·····················RMVOLUME {Real} | 28 | ·····················RMVOLUME {Real} |
| 29 | ·····················Maximum·volume·displacement,·in·angstrom**3. | 29 | ·····················Maximum·volume·displacement,·in·angstrom**3. |
| 30 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 30 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 31 | ·····················one·real. | 31 | ·····················one·real. |
| 32 | =============================================================================== | 32 | =============================================================================== |
| 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 33 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 34 | page | 34 | page |
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| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 47 | ··········o·RMTRANS | 47 | ··········o·RMTRANS |
| 48 | ····················RMTRANS {Real} ... | 48 | ····················RMTRANS {Real} ... |
| 49 | ····················Maximum·translational·displacement,·in·angstroms,·for·each | 49 | ····················Maximum·translational·displacement,·in·angstroms,·for·each |
| 50 | ····················molecule·type. | 50 | ····················molecule·type. |
| 51 | ····················This·keyword·cannot·be·repeated·and·it·expects·a·list·of | 51 | ····················This·keyword·cannot·be·repeated·and·it·expects·a·list·of |
| 52 | ····················reals. | 52 | ····················reals. |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 94 | ······<hr> | 94 | ······<hr> |
| 95 | ······<table·class="default"·summary="footer"> | 95 | ······<table·class="default"·summary="footer"> |
| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·BOX_DISPLACEMENTS | 13 | ··········o·BOX_DISPLACEMENTS |
| 14 | ··········o·MOL_DISPLACEMENTS | 14 | ··········o·MOL_DISPLACEMENTS |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 203 | ······<hr> | 203 | ······<hr> |
| 204 | ······<table·class="default"·summary="footer"> | 204 | ······<table·class="default"·summary="footer"> |
| 205 | ·········<tr> | 205 | ·········<tr> |
| 206 | ············<td·align="left"> | 206 | ············<td·align="left"> |
| 207 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 207 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 208 | ············<td·align="right"> | 208 | ············<td·align="right"> |
| 209 | ···············(Last·update: | 209 | ···············(Last·update: |
| 210 | ··············· | 210 | ···············7.1.2024) |
| 211 | ··············· | 211 | ··············· |
| 212 | ············</td> | 212 | ············</td> |
| 213 | ·········</tr> | 213 | ·········</tr> |
| 214 | ······</table> | 214 | ······</table> |
| 215 | ···</body> | 215 | ···</body> |
| 216 | </html> | 216 | </html> |
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| 243 | ······<hr> | 243 | ······<hr> |
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| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 328 | ······<hr> | 328 | ······<hr> |
| 329 | ······<table·class="default"·summary="footer"> | 329 | ······<table·class="default"·summary="footer"> |
| 330 | ·········<tr> | 330 | ·········<tr> |
| 331 | ············<td·align="left"> | 331 | ············<td·align="left"> |
| 332 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 332 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 333 | ············<td·align="right"> | 333 | ············<td·align="right"> |
| 334 | ···············(Last·update: | 334 | ···············(Last·update: |
| 335 | ··············· | 335 | ···············7.1.2024) |
| 336 | ··············· | 336 | ··············· |
| 337 | ············</td> | 337 | ············</td> |
| 338 | ·········</tr> | 338 | ·········</tr> |
| 339 | ······</table> | 339 | ······</table> |
| 340 | ···</body> | 340 | ···</body> |
| 341 | </html> | 341 | </html> |
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| 58 | ··········o·PMVOLUME | 58 | ··········o·PMVOLUME |
| 59 | ·····················PMVOLUME {Real} | 59 | ·····················PMVOLUME {Real} |
| 60 | ·····················The·probability·of·attempting·a·volume·move. | 60 | ·····················The·probability·of·attempting·a·volume·move. |
| 61 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 61 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 62 | ·····················one·real. | 62 | ·····················one·real. |
| 63 | ·····················Default·value:·0.00000000E+000 | 63 | ·····················Default·value:·0.00000000E+000 |
| 64 | =============================================================================== | 64 | =============================================================================== |
| 65 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 65 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 66 | page | 66 | page |
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| 202 | ······<hr> | 202 | ······<hr> |
| 203 | ······<table·class="default"·summary="footer"> | 203 | ······<table·class="default"·summary="footer"> |
| 204 | ·········<tr> | 204 | ·········<tr> |
| 205 | ············<td·align="left"> | 205 | ············<td·align="left"> |
| 206 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 206 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 207 | ············<td·align="right"> | 207 | ············<td·align="right"> |
| 208 | ···············(Last·update: | 208 | ···············(Last·update: |
| 209 | ··············· | 209 | ···············7.1.2024) |
| 210 | ··············· | 210 | ··············· |
| 211 | ············</td> | 211 | ············</td> |
| 212 | ·········</tr> | 212 | ·········</tr> |
| 213 | ······</table> | 213 | ······</table> |
| 214 | ···</body> | 214 | ···</body> |
| 215 | </html> | 215 | </html> |
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| 971 | ·········<tr> | 971 | ·········<tr> |
| 972 | ············<td·align="left"> | 972 | ············<td·align="left"> |
| 973 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 973 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 974 | ············<td·align="right"> | 974 | ············<td·align="right"> |
| 975 | ···············(Last·update: | 975 | ···············(Last·update: |
| 976 | ··············· | 976 | ···············7.1.2024) |
| 977 | ··············· | 977 | ··············· |
| 978 | ············</td> | 978 | ············</td> |
| 979 | ·········</tr> | 979 | ·········</tr> |
| 980 | ······</table> | 980 | ······</table> |
| 981 | ···</body> | 981 | ···</body> |
| 982 | </html> | 982 | </html> |
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| 295 | ······<hr> | 295 | ······<hr> |
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| 297 | ·········<tr> | 297 | ·········<tr> |
| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
| 301 | ···············(Last·update: | 301 | ···············(Last·update: |
| 302 | ··············· | 302 | ···············7.1.2024) |
| 303 | ··············· | 303 | ··············· |
| 304 | ············</td> | 304 | ············</td> |
| 305 | ·········</tr> | 305 | ·········</tr> |
| 306 | ······</table> | 306 | ······</table> |
| 307 | ···</body> | 307 | ···</body> |
| 308 | </html> | 308 | </html> |
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| 129 | ······<hr> | 129 | ······<hr> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·masses·of·the·system | 20 | ····························Specify·masses·of·the·system |
| 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 22 | ····························list·of·reals. | 22 | ····························list·of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·masses·of·the·system | 20 | ····························Specify·masses·of·the·system |
| 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 22 | ····························list·of·reals. | 22 | ····························list·of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·velocities·of·the·system | 20 | ····························Specify·velocities·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 263 | ······<hr> | 263 | ······<hr> |
| 264 | ······<table·class="default"·summary="footer"> | 264 | ······<table·class="default"·summary="footer"> |
| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 46 | ··········o·YOSHIDA | 46 | ··········o·YOSHIDA |
| 47 | ····················YOSHIDA {Integer} | 47 | ····················YOSHIDA {Integer} |
| 48 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat | 48 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat |
| 49 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ····················one·integer. | 50 | ····················one·integer. |
| 51 | ····················Default·value:·3 | 51 | ····················Default·value:·3 |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 230 | ······<hr> | 230 | ······<hr> |
| 231 | ······<table·class="default"·summary="footer"> | 231 | ······<table·class="default"·summary="footer"> |
| 232 | ·········<tr> | 232 | ·········<tr> |
| 233 | ············<td·align="left"> | 233 | ············<td·align="left"> |
| 234 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 234 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 235 | ············<td·align="right"> | 235 | ············<td·align="right"> |
| 236 | ···············(Last·update: | 236 | ···············(Last·update: |
| 237 | ··············· | 237 | ···············7.1.2024) |
| 238 | ··············· | 238 | ··············· |
| 239 | ············</td> | 239 | ············</td> |
| 240 | ·········</tr> | 240 | ·········</tr> |
| 241 | ······</table> | 241 | ······</table> |
| 242 | ···</body> | 242 | ···</body> |
| 243 | </html> | 243 | </html> |
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| 41 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 41 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 42 | ·················keyword. | 42 | ·················keyword. |
| 43 | ·················Default·value:·NOSE | 43 | ·················Default·value:·NOSE |
| 44 | ·················List·of·valid·keywords: | 44 | ·················List·of·valid·keywords: |
| 45 | ·····················o···NOSE | 45 | ·····················o···NOSE |
| 46 | ·····························Uses·only·the·Nose-Hoover·thermostat. | 46 | ·····························Uses·only·the·Nose-Hoover·thermostat. |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 295 | ······<hr> | 295 | ······<hr> |
| 296 | ······<table·class="default"·summary="footer"> | 296 | ······<table·class="default"·summary="footer"> |
| 297 | ·········<tr> | 297 | ·········<tr> |
| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
| 301 | ···············(Last·update: | 301 | ···············(Last·update: |
| 302 | ··············· | 302 | ···············7.1.2024) |
| 303 | ··············· | 303 | ··············· |
| 304 | ············</td> | 304 | ············</td> |
| 305 | ·········</tr> | 305 | ·········</tr> |
| 306 | ······</table> | 306 | ······</table> |
| 307 | ···</body> | 307 | ···</body> |
| 308 | </html> | 308 | </html> |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·masses·of·the·system | 20 | ····························Specify·masses·of·the·system |
| 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 22 | ····························list·of·reals. | 22 | ····························list·of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·masses·of·the·system | 20 | ····························Specify·masses·of·the·system |
| 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 22 | ····························list·of·reals. | 22 | ····························list·of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·velocities·of·the·system | 20 | ····························Specify·velocities·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 263 | ······<hr> | 263 | ······<hr> |
| 264 | ······<table·class="default"·summary="footer"> | 264 | ······<table·class="default"·summary="footer"> |
| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 46 | ··········o·YOSHIDA | 46 | ··········o·YOSHIDA |
| 47 | ····················YOSHIDA {Integer} | 47 | ····················YOSHIDA {Integer} |
| 48 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat | 48 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat |
| 49 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 49 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 50 | ····················one·integer. | 50 | ····················one·integer. |
| 51 | ····················Default·value:·3 | 51 | ····················Default·value:·3 |
| 52 | =============================================================================== | 52 | =============================================================================== |
| 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 53 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 54 | page | 54 | page |
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| 230 | ······<hr> | 230 | ······<hr> |
| 231 | ······<table·class="default"·summary="footer"> | 231 | ······<table·class="default"·summary="footer"> |
| 232 | ·········<tr> | 232 | ·········<tr> |
| 233 | ············<td·align="left"> | 233 | ············<td·align="left"> |
| 234 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 234 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 235 | ············<td·align="right"> | 235 | ············<td·align="right"> |
| 236 | ···············(Last·update: | 236 | ···············(Last·update: |
| 237 | ··············· | 237 | ···············7.1.2024) |
| 238 | ··············· | 238 | ··············· |
| 239 | ············</td> | 239 | ············</td> |
| 240 | ·········</tr> | 240 | ·········</tr> |
| 241 | ······</table> | 241 | ······</table> |
| 242 | ···</body> | 242 | ···</body> |
| 243 | </html> | 243 | </html> |
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| 41 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 41 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 42 | ·················keyword. | 42 | ·················keyword. |
| 43 | ·················Default·value:·NOSE | 43 | ·················Default·value:·NOSE |
| 44 | ·················List·of·valid·keywords: | 44 | ·················List·of·valid·keywords: |
| 45 | ·····················o···NOSE | 45 | ·····················o···NOSE |
| 46 | ·····························Uses·only·the·Nose-Hoover·thermostat. | 46 | ·····························Uses·only·the·Nose-Hoover·thermostat. |
| 47 | =============================================================================== | 47 | =============================================================================== |
| 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 48 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 49 | page | 49 | page |
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| 302 | ······<hr> | 302 | ······<hr> |
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| 304 | ·········<tr> | 304 | ·········<tr> |
| 305 | ············<td·align="left"> | 305 | ············<td·align="left"> |
| 306 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 306 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 307 | ············<td·align="right"> | 307 | ············<td·align="right"> |
| 308 | ···············(Last·update: | 308 | ···············(Last·update: |
| 309 | ··············· | 309 | ···············7.1.2024) |
| 310 | ··············· | 310 | ··············· |
| 311 | ············</td> | 311 | ············</td> |
| 312 | ·········</tr> | 312 | ·········</tr> |
| 313 | ······</table> | 313 | ······</table> |
| 314 | ···</body> | 314 | ···</body> |
| 315 | </html> | 315 | </html> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
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| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
| 385 | ·········</tr> | 385 | ·········</tr> |
| 386 | ······</table> | 386 | ······</table> |
| 387 | ···</body> | 387 | ···</body> |
| 388 | </html> | 388 | </html> |
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| 884 | ············<td·align="left"> | 884 | ············<td·align="left"> |
| 885 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 885 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 886 | ············<td·align="right"> | 886 | ············<td·align="right"> |
| 887 | ···············(Last·update: | 887 | ···············(Last·update: |
| 888 | ··············· | 888 | ···············7.1.2024) |
| 889 | ··············· | 889 | ··············· |
| 890 | ············</td> | 890 | ············</td> |
| 891 | ·········</tr> | 891 | ·········</tr> |
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| 893 | ···</body> | 893 | ···</body> |
| 894 | </html> | 894 | </html> |
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| 220 | ······<hr> | 220 | ······<hr> |
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| 222 | ·········<tr> | 222 | ·········<tr> |
| 223 | ············<td·align="left"> | 223 | ············<td·align="left"> |
| 224 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 224 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 225 | ············<td·align="right"> | 225 | ············<td·align="right"> |
| 226 | ···············(Last·update: | 226 | ···············(Last·update: |
| 227 | ··············· | 227 | ···············7.1.2024) |
| 228 | ··············· | 228 | ··············· |
| 229 | ············</td> | 229 | ············</td> |
| 230 | ·········</tr> | 230 | ·········</tr> |
| 231 | ······</table> | 231 | ······</table> |
| 232 | ···</body> | 232 | ···</body> |
| 233 | </html> | 233 | </html> |
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| 127 | ······<hr> | 127 | ······<hr> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·masses·of·the·system | 19 | ····························Specify·masses·of·the·system |
| 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 21 | ····························list·of·reals. | 21 | ····························list·of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·MOTION·/·MD·/·BAROSTAT·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·MOTION·/·MD·/·BAROSTAT·/·PRINT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·ENERGY | 13 | ··········o·ENERGY |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 137 | ·········<tr> | 137 | ·········<tr> |
| 138 | ············<td·align="left"> | 138 | ············<td·align="left"> |
| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
| 142 | ··············· | 142 | ···············7.1.2024) |
| 143 | ··············· | 143 | ··············· |
| 144 | ············</td> | 144 | ············</td> |
| 145 | ·········</tr> | 145 | ·········</tr> |
| 146 | ······</table> | 146 | ······</table> |
| 147 | ···</body> | 147 | ···</body> |
| 148 | </html> | 148 | </html> |
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| 137 | ·········<tr> | 137 | ·········<tr> |
| 138 | ············<td·align="left"> | 138 | ············<td·align="left"> |
| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
| 142 | ··············· | 142 | ···············7.1.2024) |
| 143 | ··············· | 143 | ··············· |
| 144 | ············</td> | 144 | ············</td> |
| 145 | ·········</tr> | 145 | ·········</tr> |
| 146 | ······</table> | 146 | ······</table> |
| 147 | ···</body> | 147 | ···</body> |
| 148 | </html> | 148 | </html> |
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| 194 | ············<td·align="left"> | 194 | ············<td·align="left"> |
| 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
| 198 | ··············· | 198 | ···············7.1.2024) |
| 199 | ··············· | 199 | ··············· |
| 200 | ············</td> | 200 | ············</td> |
| 201 | ·········</tr> | 201 | ·········</tr> |
| 202 | ······</table> | 202 | ······</table> |
| 203 | ···</body> | 203 | ···</body> |
| 204 | </html> | 204 | </html> |
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| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 137 | ·········<tr> | 137 | ·········<tr> |
| 138 | ············<td·align="left"> | 138 | ············<td·align="left"> |
| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
| 142 | ··············· | 142 | ···············7.1.2024) |
| 143 | ··············· | 143 | ··············· |
| 144 | ············</td> | 144 | ············</td> |
| 145 | ·········</tr> | 145 | ·········</tr> |
| 146 | ······</table> | 146 | ······</table> |
| 147 | ···</body> | 147 | ···</body> |
| 148 | </html> | 148 | </html> |
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| 147 | ······<hr> | 147 | ······<hr> |
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| 149 | ·········<tr> | 149 | ·········<tr> |
| 150 | ············<td·align="left"> | 150 | ············<td·align="left"> |
| 151 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 151 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 152 | ············<td·align="right"> | 152 | ············<td·align="right"> |
| 153 | ···············(Last·update: | 153 | ···············(Last·update: |
| 154 | ··············· | 154 | ···············7.1.2024) |
| 155 | ··············· | 155 | ··············· |
| 156 | ············</td> | 156 | ············</td> |
| 157 | ·········</tr> | 157 | ·········</tr> |
| 158 | ······</table> | 158 | ······</table> |
| 159 | ···</body> | 159 | ···</body> |
| 160 | </html> | 160 | </html> |
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| 129 | ······<hr> | 129 | ······<hr> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 129 | ······<hr> | 129 | ······<hr> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·s·variable·for·GLE·thermostat | 19 | ····························Specify·s·variable·for·GLE·thermostat |
| 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 21 | ····························list·of·reals. | 21 | ····························list·of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 135 | ······<hr> | 135 | ······<hr> |
| 136 | ······<table·class="default"·summary="footer"> | 136 | ······<table·class="default"·summary="footer"> |
| 137 | ·········<tr> | 137 | ·········<tr> |
| 138 | ············<td·align="left"> | 138 | ············<td·align="left"> |
| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
| 142 | ··············· | 142 | ···············7.1.2024) |
| 143 | ··············· | 143 | ··············· |
| 144 | ············</td> | 144 | ············</td> |
| 145 | ·········</tr> | 145 | ·········</tr> |
| 146 | ······</table> | 146 | ······</table> |
| 147 | ···</body> | 147 | ···</body> |
| 148 | </html> | 148 | </html> |
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| 255 | ······<hr> | 255 | ······<hr> |
| 256 | ······<table·class="default"·summary="footer"> | 256 | ······<table·class="default"·summary="footer"> |
| 257 | ·········<tr> | 257 | ·········<tr> |
| 258 | ············<td·align="left"> | 258 | ············<td·align="left"> |
| 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 260 | ············<td·align="right"> | 260 | ············<td·align="right"> |
| 261 | ···············(Last·update: | 261 | ···············(Last·update: |
| 262 | ··············· | 262 | ···············7.1.2024) |
| 263 | ··············· | 263 | ··············· |
| 264 | ············</td> | 264 | ············</td> |
| 265 | ·········</tr> | 265 | ·········</tr> |
| 266 | ······</table> | 266 | ······</table> |
| 267 | ···</body> | 267 | ···</body> |
| 268 | </html> | 268 | </html> |
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| 45 | ··········o·NDIM | 45 | ··········o·NDIM |
| 46 | ·················NDIM {Integer} | 46 | ·················NDIM {Integer} |
| 47 | ·················Size·of·the·gle·matrix | 47 | ·················Size·of·the·gle·matrix |
| 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 49 | ·················integer. | 49 | ·················integer. |
| 50 | ·················Default·value:·5 | 50 | ·················Default·value:·5 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·masses·of·the·system | 20 | ····························Specify·masses·of·the·system |
| 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 22 | ····························list·of·reals. | 22 | ····························list·of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·masses·of·the·system | 20 | ····························Specify·masses·of·the·system |
| 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 22 | ····························list·of·reals. | 22 | ····························list·of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·velocities·of·the·system | 20 | ····························Specify·velocities·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 45 | ··········o·YOSHIDA | 45 | ··········o·YOSHIDA |
| 46 | ····················YOSHIDA {Integer} | 46 | ····················YOSHIDA {Integer} |
| 47 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat | 47 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·integer. | 49 | ····················one·integer. |
| 50 | ····················Default·value:·3 | 50 | ····················Default·value:·3 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 735 | ······<hr> | 735 | ······<hr> |
| 736 | ······<table·class="default"·summary="footer"> | 736 | ······<table·class="default"·summary="footer"> |
| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 377 | ······<hr> | 377 | ······<hr> |
| 378 | ······<table·class="default"·summary="footer"> | 378 | ······<table·class="default"·summary="footer"> |
| 379 | ·········<tr> | 379 | ·········<tr> |
| 380 | ············<td·align="left"> | 380 | ············<td·align="left"> |
| 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
| 383 | ···············(Last·update: | 383 | ···············(Last·update: |
| 384 | ··············· | 384 | ···············7.1.2024) |
| 385 | ··············· | 385 | ··············· |
| 386 | ············</td> | 386 | ············</td> |
| 387 | ·········</tr> | 387 | ·········</tr> |
| 388 | ······</table> | 388 | ······</table> |
| 389 | ···</body> | 389 | ···</body> |
| 390 | </html> | 390 | </html> |
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| 735 | ······<hr> | 735 | ······<hr> |
| 736 | ······<table·class="default"·summary="footer"> | 736 | ······<table·class="default"·summary="footer"> |
| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 377 | ······<hr> | 377 | ······<hr> |
| 378 | ······<table·class="default"·summary="footer"> | 378 | ······<table·class="default"·summary="footer"> |
| 379 | ·········<tr> | 379 | ·········<tr> |
| 380 | ············<td·align="left"> | 380 | ············<td·align="left"> |
| 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
| 383 | ···············(Last·update: | 383 | ···············(Last·update: |
| 384 | ··············· | 384 | ···············7.1.2024) |
| 385 | ··············· | 385 | ··············· |
| 386 | ············</td> | 386 | ············</td> |
| 387 | ·········</tr> | 387 | ·········</tr> |
| 388 | ······</table> | 388 | ······</table> |
| 389 | ···</body> | 389 | ···</body> |
| 390 | </html> | 390 | </html> |
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| 735 | ······<hr> | 735 | ······<hr> |
| 736 | ······<table·class="default"·summary="footer"> | 736 | ······<table·class="default"·summary="footer"> |
| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 383 | ······<hr> | 383 | ······<hr> |
| 384 | ······<table·class="default"·summary="footer"> | 384 | ······<table·class="default"·summary="footer"> |
| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 97 | ······<hr> | 97 | ······<hr> |
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| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·ENERGY | 13 | ··········o·ENERGY |
| 14 | ··········o·TEMPERATURE | 14 | ··········o·TEMPERATURE |
| 15 | ··········o·THERMOSTAT_INFO | 15 | ··········o·THERMOSTAT_INFO |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 161 | ······<hr> | 161 | ······<hr> |
| 162 | ······<table·class="default"·summary="footer"> | 162 | ······<table·class="default"·summary="footer"> |
| 163 | ·········<tr> | 163 | ·········<tr> |
| 164 | ············<td·align="left"> | 164 | ············<td·align="left"> |
| 165 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 165 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 166 | ············<td·align="right"> | 166 | ············<td·align="right"> |
| 167 | ···············(Last·update: | 167 | ···············(Last·update: |
| 168 | ··············· | 168 | ···············7.1.2024) |
| 169 | ··············· | 169 | ··············· |
| 170 | ············</td> | 170 | ············</td> |
| 171 | ·········</tr> | 171 | ·········</tr> |
| 172 | ······</table> | 172 | ······</table> |
| 173 | ···</body> | 173 | ···</body> |
| 174 | </html> | 174 | </html> |
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| 31 | ·····························rescaling. | 31 | ·····························rescaling. |
| 32 | ·····················o···NOSE | 32 | ·····················o···NOSE |
| 33 | ·····························Uses·the·Nose-Hoover·thermostat. | 33 | ·····························Uses·the·Nose-Hoover·thermostat. |
| 34 | ·····················o···SAME_AS_PARTICLE | 34 | ·····················o···SAME_AS_PARTICLE |
| 35 | ·····························Use·the·same·kind·of·thermostat·used·for | 35 | ·····························Use·the·same·kind·of·thermostat·used·for |
| 36 | ·····························particles. | 36 | ·····························particles. |
| 37 | =============================================================================== | 37 | =============================================================================== |
| 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 38 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 39 | page | 39 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·velocities·of·the·system | 19 | ····························Specify·velocities·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 356 | ······<hr> | 356 | ······<hr> |
| 357 | ······<table·class="default"·summary="footer"> | 357 | ······<table·class="default"·summary="footer"> |
| 358 | ·········<tr> | 358 | ·········<tr> |
| 359 | ············<td·align="left"> | 359 | ············<td·align="left"> |
| 360 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 360 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 361 | ············<td·align="right"> | 361 | ············<td·align="right"> |
| 362 | ···············(Last·update: | 362 | ···············(Last·update: |
| 363 | ··············· | 363 | ···············7.1.2024) |
| 364 | ··············· | 364 | ··············· |
| 365 | ············</td> | 365 | ············</td> |
| 366 | ·········</tr> | 366 | ·········</tr> |
| 367 | ······</table> | 367 | ······</table> |
| 368 | ···</body> | 368 | ···</body> |
| 369 | </html> | 369 | </html> |
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| 70 | ·······················o···Y | 70 | ·······················o···Y |
| 71 | ·······························Without·description,·yet. | 71 | ·······························Without·description,·yet. |
| 72 | ·······················o···YZ | 72 | ·······················o···YZ |
| 73 | ·······························Without·description,·yet. | 73 | ·······························Without·description,·yet. |
| 74 | ·······················o···Z | 74 | ·······················o···Z |
| 75 | ·······························Without·description,·yet. | 75 | ·······························Without·description,·yet. |
| 76 | =============================================================================== | 76 | =============================================================================== |
| 77 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 77 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 78 | page | 78 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 180 | ·········<tr> | 180 | ·········<tr> |
| 181 | ············<td·align="left"> | 181 | ············<td·align="left"> |
| 182 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 182 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 183 | ············<td·align="right"> | 183 | ············<td·align="right"> |
| 184 | ···············(Last·update: | 184 | ···············(Last·update: |
| 185 | ··············· | 185 | ···············7.1.2024) |
| 186 | ··············· | 186 | ··············· |
| 187 | ············</td> | 187 | ············</td> |
| 188 | ·········</tr> | 188 | ·········</tr> |
| 189 | ······</table> | 189 | ······</table> |
| 190 | ···</body> | 190 | ···</body> |
| 191 | </html> | 191 | </html> |
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| 182 | ·········<tr> | 182 | ·········<tr> |
| 183 | ············<td·align="left"> | 183 | ············<td·align="left"> |
| 184 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 184 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 185 | ············<td·align="right"> | 185 | ············<td·align="right"> |
| 186 | ···············(Last·update: | 186 | ···············(Last·update: |
| 187 | ··············· | 187 | ···············7.1.2024) |
| 188 | ··············· | 188 | ··············· |
| 189 | ············</td> | 189 | ············</td> |
| 190 | ·········</tr> | 190 | ·········</tr> |
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| 192 | ···</body> | 192 | ···</body> |
| 193 | </html> | 193 | </html> |
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| 268 | ·········<tr> | 268 | ·········<tr> |
| 269 | ············<td·align="left"> | 269 | ············<td·align="left"> |
| 270 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 270 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 271 | ············<td·align="right"> | 271 | ············<td·align="right"> |
| 272 | ···············(Last·update: | 272 | ···············(Last·update: |
| 273 | ··············· | 273 | ···············7.1.2024) |
| 274 | ··············· | 274 | ··············· |
| 275 | ············</td> | 275 | ············</td> |
| 276 | ·········</tr> | 276 | ·········</tr> |
| 277 | ······</table> | 277 | ······</table> |
| 278 | ···</body> | 278 | ···</body> |
| 279 | </html> | 279 | </html> |
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| 353 | ·········<tr> | 353 | ·········<tr> |
| 354 | ············<td·align="left"> | 354 | ············<td·align="left"> |
| 355 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 355 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 356 | ············<td·align="right"> | 356 | ············<td·align="right"> |
| 357 | ···············(Last·update: | 357 | ···············(Last·update: |
| 358 | ··············· | 358 | ···············7.1.2024) |
| 359 | ··············· | 359 | ··············· |
| 360 | ············</td> | 360 | ············</td> |
| 361 | ·········</tr> | 361 | ·········</tr> |
| 362 | ······</table> | 362 | ······</table> |
| 363 | ···</body> | 363 | ···</body> |
| 364 | </html> | 364 | </html> |
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| 61 | ···················Velocity·shock | 61 | ···················Velocity·shock |
| 62 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 62 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 63 | ···················real. | 63 | ···················real. |
| 64 | ···················Default·value:·0.00000000E+000 | 64 | ···················Default·value:·0.00000000E+000 |
| 65 | ···················Default_unit:[s^-1*m] | 65 | ···················Default_unit:[s^-1*m] |
| 66 | ···················Alias·names·for·this·keyword:·V_SHOCK | 66 | ···················Alias·names·for·this·keyword:·V_SHOCK |
| 67 | =============================================================================== | 67 | =============================================================================== |
| 68 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 68 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 69 | page | 69 | page |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 381 | ······<hr> | 381 | ······<hr> |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 375 | ······<hr> | 375 | ······<hr> |
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| 377 | ·········<tr> | 377 | ·········<tr> |
| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
| 385 | ·········</tr> | 385 | ·········</tr> |
| 386 | ······</table> | 386 | ······</table> |
| 387 | ···</body> | 387 | ···</body> |
| 388 | </html> | 388 | </html> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 377 | ·········<tr> | 377 | ·········<tr> |
| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
| 385 | ·········</tr> | 385 | ·········</tr> |
| 386 | ······</table> | 386 | ······</table> |
| 387 | ···</body> | 387 | ···</body> |
| 388 | </html> | 388 | </html> |
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| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 426 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 426 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 427 | ············<td·align="right"> | 427 | ············<td·align="right"> |
| 428 | ···············(Last·update: | 428 | ···············(Last·update: |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
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| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 377 | ·········<tr> | 377 | ·········<tr> |
| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
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| 146 | ············<td·align="left"> | 146 | ············<td·align="left"> |
| 147 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 147 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 148 | ············<td·align="right"> | 148 | ············<td·align="right"> |
| 149 | ···············(Last·update: | 149 | ···············(Last·update: |
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| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
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| 376 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 376 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 377 | ············<td·align="right"> | 377 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 380 | ············<td·align="left"> | 380 | ············<td·align="left"> |
| 381 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
| 383 | ···············(Last·update: | 383 | ···············(Last·update: |
| 384 | ··············· | 384 | ···············7.1.2024) |
| 385 | ··············· | 385 | ··············· |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
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| 389 | </html> | 389 | </html> |
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| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
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| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
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| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·DISPLACED_ATOM | 13 | ··········o·DISPLACED_ATOM |
| 14 | ··········o·MSD_KIND | 14 | ··········o·MSD_KIND |
| 15 | ··········o·MSD_MOLECULE | 15 | ··········o·MSD_MOLECULE |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 399 | ············<td·align="left"> | 399 | ············<td·align="left"> |
| 400 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 400 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 401 | ············<td·align="right"> | 401 | ············<td·align="right"> |
| 402 | ···············(Last·update: | 402 | ···············(Last·update: |
| 403 | ··············· | 403 | ···············7.1.2024) |
| 404 | ··············· | 404 | ··············· |
| 405 | ············</td> | 405 | ············</td> |
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| 149 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 149 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 150 | ············<td·align="right"> | 150 | ············<td·align="right"> |
| 151 | ···············(Last·update: | 151 | ···············(Last·update: |
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| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
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| 144 | ············</td> | 144 | ············</td> |
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| 138 | ············<td·align="left"> | 138 | ············<td·align="left"> |
| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
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| 144 | ············</td> | 144 | ············</td> |
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| 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
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| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
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| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
| 142 | ··············· | 142 | ···············7.1.2024) |
| 143 | ··············· | 143 | ··············· |
| 144 | ············</td> | 144 | ············</td> |
| 145 | ·········</tr> | 145 | ·········</tr> |
| 146 | ······</table> | 146 | ······</table> |
| 147 | ···</body> | 147 | ···</body> |
| 148 | </html> | 148 | </html> |
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| 147 | ······<hr> | 147 | ······<hr> |
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| 149 | ·········<tr> | 149 | ·········<tr> |
| 150 | ············<td·align="left"> | 150 | ············<td·align="left"> |
| 151 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 151 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 152 | ············<td·align="right"> | 152 | ············<td·align="right"> |
| 153 | ···············(Last·update: | 153 | ···············(Last·update: |
| 154 | ··············· | 154 | ···············7.1.2024) |
| 155 | ··············· | 155 | ··············· |
| 156 | ············</td> | 156 | ············</td> |
| 157 | ·········</tr> | 157 | ·········</tr> |
| 158 | ······</table> | 158 | ······</table> |
| 159 | ···</body> | 159 | ···</body> |
| 160 | </html> | 160 | </html> |
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| 295 | ······<hr> | 295 | ······<hr> |
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| 297 | ·········<tr> | 297 | ·········<tr> |
| 298 | ············<td·align="left"> | 298 | ············<td·align="left"> |
| 299 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 299 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 300 | ············<td·align="right"> | 300 | ············<td·align="right"> |
| 301 | ···············(Last·update: | 301 | ···············(Last·update: |
| 302 | ··············· | 302 | ···············7.1.2024) |
| 303 | ··············· | 303 | ··············· |
| 304 | ············</td> | 304 | ············</td> |
| 305 | ·········</tr> | 305 | ·········</tr> |
| 306 | ······</table> | 306 | ······</table> |
| 307 | ···</body> | 307 | ···</body> |
| 308 | </html> | 308 | </html> |
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| 129 | ······<hr> | 129 | ······<hr> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 129 | ······<hr> | 129 | ······<hr> |
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| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·s·variable·for·GLE·thermostat | 19 | ····························Specify·s·variable·for·GLE·thermostat |
| 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 21 | ····························list·of·reals. | 21 | ····························list·of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 135 | ······<hr> | 135 | ······<hr> |
| 136 | ······<table·class="default"·summary="footer"> | 136 | ······<table·class="default"·summary="footer"> |
| 137 | ·········<tr> | 137 | ·········<tr> |
| 138 | ············<td·align="left"> | 138 | ············<td·align="left"> |
| 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 139 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 140 | ············<td·align="right"> | 140 | ············<td·align="right"> |
| 141 | ···············(Last·update: | 141 | ···············(Last·update: |
| 142 | ··············· | 142 | ···············7.1.2024) |
| 143 | ··············· | 143 | ··············· |
| 144 | ············</td> | 144 | ············</td> |
| 145 | ·········</tr> | 145 | ·········</tr> |
| 146 | ······</table> | 146 | ······</table> |
| 147 | ···</body> | 147 | ···</body> |
| 148 | </html> | 148 | </html> |
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| 255 | ······<hr> | 255 | ······<hr> |
| 256 | ······<table·class="default"·summary="footer"> | 256 | ······<table·class="default"·summary="footer"> |
| 257 | ·········<tr> | 257 | ·········<tr> |
| 258 | ············<td·align="left"> | 258 | ············<td·align="left"> |
| 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 259 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 260 | ············<td·align="right"> | 260 | ············<td·align="right"> |
| 261 | ···············(Last·update: | 261 | ···············(Last·update: |
| 262 | ··············· | 262 | ···············7.1.2024) |
| 263 | ··············· | 263 | ··············· |
| 264 | ············</td> | 264 | ············</td> |
| 265 | ·········</tr> | 265 | ·········</tr> |
| 266 | ······</table> | 266 | ······</table> |
| 267 | ···</body> | 267 | ···</body> |
| 268 | </html> | 268 | </html> |
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| 45 | ··········o·NDIM | 45 | ··········o·NDIM |
| 46 | ·················NDIM {Integer} | 46 | ·················NDIM {Integer} |
| 47 | ·················Size·of·the·gle·matrix | 47 | ·················Size·of·the·gle·matrix |
| 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 49 | ·················integer. | 49 | ·················integer. |
| 50 | ·················Default·value:·5 | 50 | ·················Default·value:·5 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·positions·of·the·system | 20 | ····························Specify·positions·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·masses·of·the·system | 20 | ····························Specify·masses·of·the·system |
| 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 21 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 22 | ····························list·of·reals. | 22 | ····························list·of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·masses·of·the·system | 19 | ····························Specify·masses·of·the·system |
| 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 21 | ····························list·of·reals. | 21 | ····························list·of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 129 | ······<hr> | 129 | ······<hr> |
| 130 | ······<table·class="default"·summary="footer"> | 130 | ······<table·class="default"·summary="footer"> |
| 131 | ·········<tr> | 131 | ·········<tr> |
| 132 | ············<td·align="left"> | 132 | ············<td·align="left"> |
| 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 133 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 134 | ············<td·align="right"> | 134 | ············<td·align="right"> |
| 135 | ···············(Last·update: | 135 | ···············(Last·update: |
| 136 | ··············· | 136 | ···············7.1.2024) |
| 137 | ··············· | 137 | ··············· |
| 138 | ············</td> | 138 | ············</td> |
| 139 | ·········</tr> | 139 | ·········</tr> |
| 140 | ······</table> | 140 | ······</table> |
| 141 | ···</body> | 141 | ···</body> |
| 142 | </html> | 142 | </html> |
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| 17 | ····*·****·Keyword·descriptions·**** | 17 | ····*·****·Keyword·descriptions·**** |
| 18 | ··········o·DEFAULT_KEYWORD | 18 | ··········o·DEFAULT_KEYWORD |
| 19 | ····························{Real}·... | 19 | ····························{Real}·... |
| 20 | ····························Specify·velocities·of·the·system | 20 | ····························Specify·velocities·of·the·system |
| 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 21 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 22 | ····························of·reals. | 22 | ····························of·reals. |
| 23 | =============================================================================== | 23 | =============================================================================== |
| 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 24 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 25 | page | 25 | page |
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| 263 | ······<hr> | 263 | ······<hr> |
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| 265 | ·········<tr> | 265 | ·········<tr> |
| 266 | ············<td·align="left"> | 266 | ············<td·align="left"> |
| 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 267 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 268 | ············<td·align="right"> | 268 | ············<td·align="right"> |
| 269 | ···············(Last·update: | 269 | ···············(Last·update: |
| 270 | ··············· | 270 | ···············7.1.2024) |
| 271 | ··············· | 271 | ··············· |
| 272 | ············</td> | 272 | ············</td> |
| 273 | ·········</tr> | 273 | ·········</tr> |
| 274 | ······</table> | 274 | ······</table> |
| 275 | ···</body> | 275 | ···</body> |
| 276 | </html> | 276 | </html> |
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| 45 | ··········o·YOSHIDA | 45 | ··········o·YOSHIDA |
| 46 | ····················YOSHIDA {Integer} | 46 | ····················YOSHIDA {Integer} |
| 47 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat | 47 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·integer. | 49 | ····················one·integer. |
| 50 | ····················Default·value:·3 | 50 | ····················Default·value:·3 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
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| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 379 | ·········<tr> | 379 | ·········<tr> |
| 380 | ············<td·align="left"> | 380 | ············<td·align="left"> |
| 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
| 383 | ···············(Last·update: | 383 | ···············(Last·update: |
| 384 | ··············· | 384 | ···············7.1.2024) |
| 385 | ··············· | 385 | ··············· |
| 386 | ············</td> | 386 | ············</td> |
| 387 | ·········</tr> | 387 | ·········</tr> |
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| 389 | ···</body> | 389 | ···</body> |
| 390 | </html> | 390 | </html> |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
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| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 379 | ·········<tr> | 379 | ·········<tr> |
| 380 | ············<td·align="left"> | 380 | ············<td·align="left"> |
| 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 381 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 382 | ············<td·align="right"> | 382 | ············<td·align="right"> |
| 383 | ···············(Last·update: | 383 | ···············(Last·update: |
| 384 | ··············· | 384 | ···············7.1.2024) |
| 385 | ··············· | 385 | ··············· |
| 386 | ············</td> | 386 | ············</td> |
| 387 | ·········</tr> | 387 | ·········</tr> |
| 388 | ······</table> | 388 | ······</table> |
| 389 | ···</body> | 389 | ···</body> |
| 390 | </html> | 390 | </html> |
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| 737 | ·········<tr> | 737 | ·········<tr> |
| 738 | ············<td·align="left"> | 738 | ············<td·align="left"> |
| 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 739 | ···············Back·to·the·<a·href="../../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 740 | ············<td·align="right"> | 740 | ············<td·align="right"> |
| 741 | ···············(Last·update: | 741 | ···············(Last·update: |
| 742 | ··············· | 742 | ···············7.1.2024) |
| 743 | ··············· | 743 | ··············· |
| 744 | ············</td> | 744 | ············</td> |
| 745 | ·········</tr> | 745 | ·········</tr> |
| 746 | ······</table> | 746 | ······</table> |
| 747 | ···</body> | 747 | ···</body> |
| 748 | </html> | 748 | </html> |
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| 383 | ······<hr> | 383 | ······<hr> |
| 384 | ······<table·class="default"·summary="footer"> | 384 | ······<table·class="default"·summary="footer"> |
| 385 | ·········<tr> | 385 | ·········<tr> |
| 386 | ············<td·align="left"> | 386 | ············<td·align="left"> |
| 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 387 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 388 | ············<td·align="right"> | 388 | ············<td·align="right"> |
| 389 | ···············(Last·update: | 389 | ···············(Last·update: |
| 390 | ··············· | 390 | ···············7.1.2024) |
| 391 | ··············· | 391 | ··············· |
| 392 | ············</td> | 392 | ············</td> |
| 393 | ·········</tr> | 393 | ·········</tr> |
| 394 | ······</table> | 394 | ······</table> |
| 395 | ···</body> | 395 | ···</body> |
| 396 | </html> | 396 | </html> |
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| 97 | ······<hr> | 97 | ······<hr> |
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| 99 | ·········<tr> | 99 | ·········<tr> |
| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·ENERGY | 13 | ··········o·ENERGY |
| 14 | ··········o·TEMPERATURE | 14 | ··········o·TEMPERATURE |
| 15 | ··········o·THERMOSTAT_INFO | 15 | ··········o·THERMOSTAT_INFO |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 252 | ······<hr> | 252 | ······<hr> |
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| 254 | ·········<tr> | 254 | ·········<tr> |
| 255 | ············<td·align="left"> | 255 | ············<td·align="left"> |
| 256 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 256 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 257 | ············<td·align="right"> | 257 | ············<td·align="right"> |
| 258 | ···············(Last·update: | 258 | ···············(Last·update: |
| 259 | ··············· | 259 | ···············7.1.2024) |
| 260 | ··············· | 260 | ··············· |
| 261 | ············</td> | 261 | ············</td> |
| 262 | ·········</tr> | 262 | ·········</tr> |
| 263 | ······</table> | 263 | ······</table> |
| 264 | ···</body> | 264 | ···</body> |
| 265 | </html> | 265 | </html> |
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| 51 | ·····························Uses·the·canonical·sampling·through·velocity | 51 | ·····························Uses·the·canonical·sampling·through·velocity |
| 52 | ·····························rescaling. | 52 | ·····························rescaling. |
| 53 | ·····················o···GLE | 53 | ·····················o···GLE |
| 54 | ·····························Uses·GLE·thermostat | 54 | ·····························Uses·GLE·thermostat |
| 55 | ·····················o···NOSE | 55 | ·····················o···NOSE |
| 56 | ·····························Uses·the·Nose-Hoover·thermostat. | 56 | ·····························Uses·the·Nose-Hoover·thermostat. |
| 57 | =============================================================================== | 57 | =============================================================================== |
| 58 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 58 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 59 | page | 59 | page |
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| 261 | ······<hr> | 261 | ······<hr> |
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| 263 | ·········<tr> | 263 | ·········<tr> |
| 264 | ············<td·align="left"> | 264 | ············<td·align="left"> |
| 265 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 265 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 266 | ············<td·align="right"> | 266 | ············<td·align="right"> |
| 267 | ···············(Last·update: | 267 | ···············(Last·update: |
| 268 | ··············· | 268 | ···············7.1.2024) |
| 269 | ··············· | 269 | ··············· |
| 270 | ············</td> | 270 | ············</td> |
| 271 | ·········</tr> | 271 | ·········</tr> |
| 272 | ······</table> | 272 | ······</table> |
| 273 | ···</body> | 273 | ···</body> |
| 274 | </html> | 274 | </html> |
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| 297 | ······<hr> | 297 | ······<hr> |
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| 299 | ·········<tr> | 299 | ·········<tr> |
| 300 | ············<td·align="left"> | 300 | ············<td·align="left"> |
| 301 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 301 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 302 | ············<td·align="right"> | 302 | ············<td·align="right"> |
| 303 | ···············(Last·update: | 303 | ···············(Last·update: |
| 304 | ··············· | 304 | ···············7.1.2024) |
| 305 | ··············· | 305 | ··············· |
| 306 | ············</td> | 306 | ············</td> |
| 307 | ·········</tr> | 307 | ·········</tr> |
| 308 | ······</table> | 308 | ······</table> |
| 309 | ···</body> | 309 | ···</body> |
| 310 | </html> | 310 | </html> |
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| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 97 | ·········<tr> | 97 | ·········<tr> |
| 98 | ············<td·align="left"> | 98 | ············<td·align="left"> |
| 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 99 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 100 | ············<td·align="right"> | 100 | ············<td·align="right"> |
| 101 | ···············(Last·update: | 101 | ···············(Last·update: |
| 102 | ··············· | 102 | ···············7.1.2024) |
| 103 | ··············· | 103 | ··············· |
| 104 | ············</td> | 104 | ············</td> |
| 105 | ·········</tr> | 105 | ·········</tr> |
| 106 | ······</table> | 106 | ······</table> |
| 107 | ···</body> | 107 | ···</body> |
| 108 | </html> | 108 | </html> |
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| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·LANGEVIN_REGIONS | 13 | ··········o·LANGEVIN_REGIONS |
| 14 | ··········o·TEMPERATURE | 14 | ··········o·TEMPERATURE |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 193 | ·········<tr> | 193 | ·········<tr> |
| 194 | ············<td·align="left"> | 194 | ············<td·align="left"> |
| 195 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 195 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 196 | ············<td·align="right"> | 196 | ············<td·align="right"> |
| 197 | ···············(Last·update: | 197 | ···············(Last·update: |
| 198 | ··············· | 198 | ···············7.1.2024) |
| 199 | ··············· | 199 | ··············· |
| 200 | ············</td> | 200 | ············</td> |
| 201 | ·········</tr> | 201 | ·········</tr> |
| 202 | ······</table> | 202 | ······</table> |
| 203 | ···</body> | 203 | ···</body> |
| 204 | </html> | 204 | </html> |
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| 136 | ·········<tr> | 136 | ·········<tr> |
| 137 | ············<td·align="left"> | 137 | ············<td·align="left"> |
| 138 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 138 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 139 | ············<td·align="right"> | 139 | ············<td·align="right"> |
| 140 | ···············(Last·update: | 140 | ···············(Last·update: |
| 141 | ··············· | 141 | ···············7.1.2024) |
| 142 | ··············· | 142 | ··············· |
| 143 | ············</td> | 143 | ············</td> |
| 144 | ·········</tr> | 144 | ·········</tr> |
| 145 | ······</table> | 145 | ······</table> |
| 146 | ···</body> | 146 | ···</body> |
| 147 | </html> | 147 | </html> |
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| 134 | ······<hr> | 134 | ······<hr> |
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| 136 | ·········<tr> | 136 | ·········<tr> |
| 137 | ············<td·align="left"> | 137 | ············<td·align="left"> |
| 138 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 138 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 139 | ············<td·align="right"> | 139 | ············<td·align="right"> |
| 140 | ···············(Last·update: | 140 | ···············(Last·update: |
| 141 | ··············· | 141 | ···············7.1.2024) |
| 142 | ··············· | 142 | ··············· |
| 143 | ············</td> | 143 | ············</td> |
| 144 | ·········</tr> | 144 | ·········</tr> |
| 145 | ······</table> | 145 | ······</table> |
| 146 | ···</body> | 146 | ···</body> |
| 147 | </html> | 147 | </html> |
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| 190 | ······<hr> | 190 | ······<hr> |
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| 192 | ·········<tr> | 192 | ·········<tr> |
| 193 | ············<td·align="left"> | 193 | ············<td·align="left"> |
| 194 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 194 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 195 | ············<td·align="right"> | 195 | ············<td·align="right"> |
| 196 | ···············(Last·update: | 196 | ···············(Last·update: |
| 197 | ··············· | 197 | ···············7.1.2024) |
| 198 | ··············· | 198 | ··············· |
| 199 | ············</td> | 199 | ············</td> |
| 200 | ·········</tr> | 200 | ·········</tr> |
| 201 | ······</table> | 201 | ······</table> |
| 202 | ···</body> | 202 | ···</body> |
| 203 | </html> | 203 | </html> |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 134 | ······<hr> | 134 | ······<hr> |
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| 136 | ·········<tr> | 136 | ·········<tr> |
| 137 | ············<td·align="left"> | 137 | ············<td·align="left"> |
| 138 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 138 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 139 | ············<td·align="right"> | 139 | ············<td·align="right"> |
| 140 | ···············(Last·update: | 140 | ···············(Last·update: |
| 141 | ··············· | 141 | ···············7.1.2024) |
| 142 | ··············· | 142 | ··············· |
| 143 | ············</td> | 143 | ············</td> |
| 144 | ·········</tr> | 144 | ·········</tr> |
| 145 | ······</table> | 145 | ······</table> |
| 146 | ···</body> | 146 | ···</body> |
| 147 | </html> | 147 | </html> |
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| 148 | ·········<tr> | 148 | ·········<tr> |
| 149 | ············<td·align="left"> | 149 | ············<td·align="left"> |
| 150 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 150 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 151 | ············<td·align="right"> | 151 | ············<td·align="right"> |
| 152 | ···············(Last·update: | 152 | ···············(Last·update: |
| 153 | ··············· | 153 | ···············7.1.2024) |
| 154 | ··············· | 154 | ··············· |
| 155 | ············</td> | 155 | ············</td> |
| 156 | ·········</tr> | 156 | ·········</tr> |
| 157 | ······</table> | 157 | ······</table> |
| 158 | ···</body> | 158 | ···</body> |
| 159 | </html> | 159 | </html> |
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| 296 | ·········<tr> | 296 | ·········<tr> |
| 297 | ············<td·align="left"> | 297 | ············<td·align="left"> |
| 298 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 298 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 299 | ············<td·align="right"> | 299 | ············<td·align="right"> |
| 300 | ···············(Last·update: | 300 | ···············(Last·update: |
| 301 | ··············· | 301 | ···············7.1.2024) |
| 302 | ··············· | 302 | ··············· |
| 303 | ············</td> | 303 | ············</td> |
| 304 | ·········</tr> | 304 | ·········</tr> |
| 305 | ······</table> | 305 | ······</table> |
| 306 | ···</body> | 306 | ···</body> |
| 307 | </html> | 307 | </html> |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·s·variable·for·GLE·thermostat | 19 | ····························Specify·s·variable·for·GLE·thermostat |
| 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 21 | ····························list·of·reals. | 21 | ····························list·of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 136 | ·········<tr> | 136 | ·········<tr> |
| 137 | ············<td·align="left"> | 137 | ············<td·align="left"> |
| 138 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 138 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 139 | ············<td·align="right"> | 139 | ············<td·align="right"> |
| 140 | ···············(Last·update: | 140 | ···············(Last·update: |
| 141 | ··············· | 141 | ···············7.1.2024) |
| 142 | ··············· | 142 | ··············· |
| 143 | ············</td> | 143 | ············</td> |
| 144 | ·········</tr> | 144 | ·········</tr> |
| 145 | ······</table> | 145 | ······</table> |
| 146 | ···</body> | 146 | ···</body> |
| 147 | </html> | 147 | </html> |
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| 254 | ······<hr> | 254 | ······<hr> |
| 255 | ······<table·class="default"·summary="footer"> | 255 | ······<table·class="default"·summary="footer"> |
| 256 | ·········<tr> | 256 | ·········<tr> |
| 257 | ············<td·align="left"> | 257 | ············<td·align="left"> |
| 258 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 258 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 259 | ············<td·align="right"> | 259 | ············<td·align="right"> |
| 260 | ···············(Last·update: | 260 | ···············(Last·update: |
| 261 | ··············· | 261 | ···············7.1.2024) |
| 262 | ··············· | 262 | ··············· |
| 263 | ············</td> | 263 | ············</td> |
| 264 | ·········</tr> | 264 | ·········</tr> |
| 265 | ······</table> | 265 | ······</table> |
| 266 | ···</body> | 266 | ···</body> |
| 267 | </html> | 267 | </html> |
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| 45 | ··········o·NDIM | 45 | ··········o·NDIM |
| 46 | ·················NDIM {Integer} | 46 | ·················NDIM {Integer} |
| 47 | ·················Size·of·the·gle·matrix | 47 | ·················Size·of·the·gle·matrix |
| 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 49 | ·················integer. | 49 | ·················integer. |
| 50 | ·················Default·value:·5 | 50 | ·················Default·value:·5 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 128 | ······<hr> | 128 | ······<hr> |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·positions·of·the·system | 19 | ····························Specify·positions·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 128 | ······<hr> | 128 | ······<hr> |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·masses·of·the·system | 19 | ····························Specify·masses·of·the·system |
| 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 21 | ····························list·of·reals. | 21 | ····························list·of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 128 | ······<hr> | 128 | ······<hr> |
| 129 | ······<table·class="default"·summary="footer"> | 129 | ······<table·class="default"·summary="footer"> |
| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·masses·of·the·system | 19 | ····························Specify·masses·of·the·system |
| 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 21 | ····························list·of·reals. | 21 | ····························list·of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 128 | ······<hr> | 128 | ······<hr> |
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| 130 | ·········<tr> | 130 | ·········<tr> |
| 131 | ············<td·align="left"> | 131 | ············<td·align="left"> |
| 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 132 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 133 | ············<td·align="right"> | 133 | ············<td·align="right"> |
| 134 | ···············(Last·update: | 134 | ···············(Last·update: |
| 135 | ··············· | 135 | ···············7.1.2024) |
| 136 | ··············· | 136 | ··············· |
| 137 | ············</td> | 137 | ············</td> |
| 138 | ·········</tr> | 138 | ·········</tr> |
| 139 | ······</table> | 139 | ······</table> |
| 140 | ···</body> | 140 | ···</body> |
| 141 | </html> | 141 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·velocities·of·the·system | 19 | ····························Specify·velocities·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 262 | ······<hr> | 262 | ······<hr> |
| 263 | ······<table·class="default"·summary="footer"> | 263 | ······<table·class="default"·summary="footer"> |
| 264 | ·········<tr> | 264 | ·········<tr> |
| 265 | ············<td·align="left"> | 265 | ············<td·align="left"> |
| 266 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 266 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 267 | ············<td·align="right"> | 267 | ············<td·align="right"> |
| 268 | ···············(Last·update: | 268 | ···············(Last·update: |
| 269 | ··············· | 269 | ···············7.1.2024) |
| 270 | ··············· | 270 | ··············· |
| 271 | ············</td> | 271 | ············</td> |
| 272 | ·········</tr> | 272 | ·········</tr> |
| 273 | ······</table> | 273 | ······</table> |
| 274 | ···</body> | 274 | ···</body> |
| 275 | </html> | 275 | </html> |
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| 45 | ··········o·YOSHIDA | 45 | ··········o·YOSHIDA |
| 46 | ····················YOSHIDA {Integer} | 46 | ····················YOSHIDA {Integer} |
| 47 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat | 47 | ····················order·of·the·yoshida·integrator·used·for·the·thermostat |
| 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 48 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 49 | ····················one·integer. | 49 | ····················one·integer. |
| 50 | ····················Default·value:·3 | 50 | ····················Default·value:·3 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 734 | ······<hr> | 734 | ······<hr> |
| 735 | ······<table·class="default"·summary="footer"> | 735 | ······<table·class="default"·summary="footer"> |
| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 734 | ······<hr> | 734 | ······<hr> |
| 735 | ······<table·class="default"·summary="footer"> | 735 | ······<table·class="default"·summary="footer"> |
| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 382 | ······<hr> | 382 | ······<hr> |
| 383 | ······<table·class="default"·summary="footer"> | 383 | ······<table·class="default"·summary="footer"> |
| 384 | ·········<tr> | 384 | ·········<tr> |
| 385 | ············<td·align="left"> | 385 | ············<td·align="left"> |
| 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 386 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 387 | ············<td·align="right"> | 387 | ············<td·align="right"> |
| 388 | ···············(Last·update: | 388 | ···············(Last·update: |
| 389 | ··············· | 389 | ···············7.1.2024) |
| 390 | ··············· | 390 | ··············· |
| 391 | ············</td> | 391 | ············</td> |
| 392 | ·········</tr> | 392 | ·········</tr> |
| 393 | ······</table> | 393 | ······</table> |
| 394 | ···</body> | 394 | ···</body> |
| 395 | </html> | 395 | </html> |
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| 96 | ······<hr> | 96 | ······<hr> |
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| 98 | ·········<tr> | 98 | ·········<tr> |
| 99 | ············<td·align="left"> | 99 | ············<td·align="left"> |
| 100 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 100 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 101 | ············<td·align="right"> | 101 | ············<td·align="right"> |
| 102 | ···············(Last·update: | 102 | ···············(Last·update: |
| 103 | ··············· | 103 | ···············7.1.2024) |
| 104 | ··············· | 104 | ··············· |
| 105 | ············</td> | 105 | ············</td> |
| 106 | ·········</tr> | 106 | ·········</tr> |
| 107 | ······</table> | 107 | ······</table> |
| 108 | ···</body> | 108 | ···</body> |
| 109 | </html> | 109 | </html> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·ENERGY | 13 | ··········o·ENERGY |
| 14 | ··········o·TEMPERATURE | 14 | ··········o·TEMPERATURE |
| 15 | ··········o·THERMOSTAT_INFO | 15 | ··········o·THERMOSTAT_INFO |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 251 | ······<hr> | 251 | ······<hr> |
| 252 | ······<table·class="default"·summary="footer"> | 252 | ······<table·class="default"·summary="footer"> |
| 253 | ·········<tr> | 253 | ·········<tr> |
| 254 | ············<td·align="left"> | 254 | ············<td·align="left"> |
| 255 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 255 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 256 | ············<td·align="right"> | 256 | ············<td·align="right"> |
| 257 | ···············(Last·update: | 257 | ···············(Last·update: |
| 258 | ··············· | 258 | ···············7.1.2024) |
| 259 | ··············· | 259 | ··············· |
| 260 | ············</td> | 260 | ············</td> |
| 261 | ·········</tr> | 261 | ·········</tr> |
| 262 | ······</table> | 262 | ······</table> |
| 263 | ···</body> | 263 | ···</body> |
| 264 | </html> | 264 | </html> |
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| 51 | ·····························Uses·the·canonical·sampling·through·velocity | 51 | ·····························Uses·the·canonical·sampling·through·velocity |
| 52 | ·····························rescaling. | 52 | ·····························rescaling. |
| 53 | ·····················o···GLE | 53 | ·····················o···GLE |
| 54 | ·····························Uses·GLE·thermostat | 54 | ·····························Uses·GLE·thermostat |
| 55 | ·····················o···NOSE | 55 | ·····················o···NOSE |
| 56 | ·····························Uses·the·Nose-Hoover·thermostat. | 56 | ·····························Uses·the·Nose-Hoover·thermostat. |
| 57 | =============================================================================== | 57 | =============================================================================== |
| 58 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 58 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 59 | page | 59 | page |
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| 206 | ······<hr> | 206 | ······<hr> |
| 207 | ······<table·class="default"·summary="footer"> | 207 | ······<table·class="default"·summary="footer"> |
| 208 | ·········<tr> | 208 | ·········<tr> |
| 209 | ············<td·align="left"> | 209 | ············<td·align="left"> |
| 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 211 | ············<td·align="right"> | 211 | ············<td·align="right"> |
| 212 | ···············(Last·update: | 212 | ···············(Last·update: |
| 213 | ··············· | 213 | ···············7.1.2024) |
| 214 | ··············· | 214 | ··············· |
| 215 | ············</td> | 215 | ············</td> |
| 216 | ·········</tr> | 216 | ·········</tr> |
| 217 | ······</table> | 217 | ······</table> |
| 218 | ···</body> | 218 | ···</body> |
| 219 | </html> | 219 | </html> |
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| 39 | ··················STEPS {Integer} | 39 | ··················STEPS {Integer} |
| 40 | ··················Number·of·softening·iterations·performed.·Typical·values·are | 40 | ··················Number·of·softening·iterations·performed.·Typical·values·are |
| 41 | ··················around·40·steps. | 41 | ··················around·40·steps. |
| 42 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 42 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 43 | ··················integer. | 43 | ··················integer. |
| 44 | ··················Default·value:·0 | 44 | ··················Default·value:·0 |
| 45 | =============================================================================== | 45 | =============================================================================== |
| 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 47 | page | 47 | page |
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| 969 | ······<hr> | 969 | ······<hr> |
| 970 | ······<table·class="default"·summary="footer"> | 970 | ······<table·class="default"·summary="footer"> |
| 971 | ·········<tr> | 971 | ·········<tr> |
| 972 | ············<td·align="left"> | 972 | ············<td·align="left"> |
| 973 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 973 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 974 | ············<td·align="right"> | 974 | ············<td·align="right"> |
| 975 | ···············(Last·update: | 975 | ···············(Last·update: |
| 976 | ··············· | 976 | ···············7.1.2024) |
| 977 | ··············· | 977 | ··············· |
| 978 | ············</td> | 978 | ············</td> |
| 979 | ·········</tr> | 979 | ·········</tr> |
| 980 | ······</table> | 980 | ······</table> |
| 981 | ···</body> | 981 | ···</body> |
| 982 | </html> | 982 | </html> |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·positions·of·the·system | 19 | ····························Specify·positions·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·velocities·of·the·system | 19 | ····························Specify·velocities·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 94 | ······<hr> | 94 | ······<hr> |
| 95 | ······<table·class="default"·summary="footer"> | 95 | ······<table·class="default"·summary="footer"> |
| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·COORD | 13 | ··········o·COORD |
| 14 | ··········o·VELOCITY | 14 | ··········o·VELOCITY |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·s·variable·for·GLE·thermostat | 19 | ····························Specify·s·variable·for·GLE·thermostat |
| 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a | 20 | ····························This·keyword·cannot·be·repeated·and·it·expects·a |
| 21 | ····························list·of·reals. | 21 | ····························list·of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 133 | ······<hr> | 133 | ······<hr> |
| 134 | ······<table·class="default"·summary="footer"> | 134 | ······<table·class="default"·summary="footer"> |
| 135 | ·········<tr> | 135 | ·········<tr> |
| 136 | ············<td·align="left"> | 136 | ············<td·align="left"> |
| 137 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 137 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 138 | ············<td·align="right"> | 138 | ············<td·align="right"> |
| 139 | ···············(Last·update: | 139 | ···············(Last·update: |
| 140 | ··············· | 140 | ···············7.1.2024) |
| 141 | ··············· | 141 | ··············· |
| 142 | ············</td> | 142 | ············</td> |
| 143 | ·········</tr> | 143 | ·········</tr> |
| 144 | ······</table> | 144 | ······</table> |
| 145 | ···</body> | 145 | ···</body> |
| 146 | </html> | 146 | </html> |
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| 253 | ······<hr> | 253 | ······<hr> |
| 254 | ······<table·class="default"·summary="footer"> | 254 | ······<table·class="default"·summary="footer"> |
| 255 | ·········<tr> | 255 | ·········<tr> |
| 256 | ············<td·align="left"> | 256 | ············<td·align="left"> |
| 257 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 257 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 258 | ············<td·align="right"> | 258 | ············<td·align="right"> |
| 259 | ···············(Last·update: | 259 | ···············(Last·update: |
| 260 | ··············· | 260 | ···············7.1.2024) |
| 261 | ··············· | 261 | ··············· |
| 262 | ············</td> | 262 | ············</td> |
| 263 | ·········</tr> | 263 | ·········</tr> |
| 264 | ······</table> | 264 | ······</table> |
| 265 | ···</body> | 265 | ···</body> |
| 266 | </html> | 266 | </html> |
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| 45 | ··········o·NDIM | 45 | ··········o·NDIM |
| 46 | ·················NDIM {Integer} | 46 | ·················NDIM {Integer} |
| 47 | ·················Size·of·the·gle·matrix | 47 | ·················Size·of·the·gle·matrix |
| 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 48 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 49 | ·················integer. | 49 | ·················integer. |
| 50 | ·················Default·value:·5 | 50 | ·················Default·value:·5 |
| 51 | =============================================================================== | 51 | =============================================================================== |
| 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 52 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 53 | page | 53 | page |
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| 307 | ······<hr> | 307 | ······<hr> |
| 308 | ······<table·class="default"·summary="footer"> | 308 | ······<table·class="default"·summary="footer"> |
| 309 | ·········<tr> | 309 | ·········<tr> |
| 310 | ············<td·align="left"> | 310 | ············<td·align="left"> |
| 311 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 311 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 312 | ············<td·align="right"> | 312 | ············<td·align="right"> |
| 313 | ···············(Last·update: | 313 | ···············(Last·update: |
| 314 | ··············· | 314 | ···············7.1.2024) |
| 315 | ··············· | 315 | ··············· |
| 316 | ············</td> | 316 | ············</td> |
| 317 | ·········</tr> | 317 | ·········</tr> |
| 318 | ······</table> | 318 | ······</table> |
| 319 | ···</body> | 319 | ···</body> |
| 320 | </html> | 320 | </html> |
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| 263 | ·········<tr> | 263 | ·········<tr> |
| 264 | ············<td·align="left"> | 264 | ············<td·align="left"> |
| 265 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 265 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 266 | ············<td·align="right"> | 266 | ············<td·align="right"> |
| 267 | ···············(Last·update: | 267 | ···············(Last·update: |
| 268 | ··············· | 268 | ···············7.1.2024) |
| 269 | ··············· | 269 | ··············· |
| 270 | ············</td> | 270 | ············</td> |
| 271 | ·········</tr> | 271 | ·········</tr> |
| 272 | ······</table> | 272 | ······</table> |
| 273 | ···</body> | 273 | ···</body> |
| 274 | </html> | 274 | </html> |
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| 167 | ·········<tr> | 167 | ·········<tr> |
| 168 | ············<td·align="left"> | 168 | ············<td·align="left"> |
| 169 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 169 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 170 | ············<td·align="right"> | 170 | ············<td·align="right"> |
| 171 | ···············(Last·update: | 171 | ···············(Last·update: |
| 172 | ··············· | 172 | ···············7.1.2024) |
| 173 | ··············· | 173 | ··············· |
| 174 | ············</td> | 174 | ············</td> |
| 175 | ·········</tr> | 175 | ·········</tr> |
| 176 | ······</table> | 176 | ······</table> |
| 177 | ···</body> | 177 | ···</body> |
| 178 | </html> | 178 | </html> |
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| 127 | ······<hr> | 127 | ······<hr> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·positions·of·the·system | 19 | ····························Specify·positions·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ·····························.. | 18 | ·····························.. |
| 19 | ····························Number·of·real·values·should·be·3·*··* | 19 | ····························Number·of·real·values·should·be·3·*··* |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 734 | ······<hr> | 734 | ······<hr> |
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| 736 | ·········<tr> | 736 | ·········<tr> |
| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
| 743 | ············</td> | 743 | ············</td> |
| 744 | ·········</tr> | 744 | ·········</tr> |
| 745 | ······</table> | 745 | ······</table> |
| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 376 | ······<hr> | 376 | ······<hr> |
| 377 | ······<table·class="default"·summary="footer"> | 377 | ······<table·class="default"·summary="footer"> |
| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 434 | ·········<tr> | 434 | ·········<tr> |
| 435 | ············<td·align="left"> | 435 | ············<td·align="left"> |
| 436 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 436 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 437 | ············<td·align="right"> | 437 | ············<td·align="right"> |
| 438 | ···············(Last·update: | 438 | ···············(Last·update: |
| 439 | ··············· | 439 | ···············7.1.2024) |
| 440 | ··············· | 440 | ··············· |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 743 | ············</td> | 743 | ············</td> |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
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| 389 | </html> | 389 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 743 | ············</td> | 743 | ············</td> |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
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| 389 | </html> | 389 | </html> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 743 | ············</td> | 743 | ············</td> |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 435 | ············<td·align="left"> | 435 | ············<td·align="left"> |
| 436 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 436 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 437 | ············<td·align="right"> | 437 | ············<td·align="right"> |
| 438 | ···············(Last·update: | 438 | ···············(Last·update: |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
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| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
| 742 | ··············· | 742 | ··············· |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 413 | ·········<tr> | 413 | ·········<tr> |
| 414 | ············<td·align="left"> | 414 | ············<td·align="left"> |
| 415 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 415 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 416 | ············<td·align="right"> | 416 | ············<td·align="right"> |
| 417 | ···············(Last·update: | 417 | ···············(Last·update: |
| 418 | ··············· | 418 | ···············7.1.2024) |
| 419 | ··············· | 419 | ··············· |
| 420 | ············</td> | 420 | ············</td> |
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| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
| 741 | ··············· | 741 | ···············7.1.2024) |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
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| 737 | ············<td·align="left"> | 737 | ············<td·align="left"> |
| 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 738 | ···············Back·to·the·<a·href="../../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 739 | ············<td·align="right"> | 739 | ············<td·align="right"> |
| 740 | ···············(Last·update: | 740 | ···············(Last·update: |
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| 746 | ···</body> | 746 | ···</body> |
| 747 | </html> | 747 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 378 | ·········<tr> | 378 | ·········<tr> |
| 379 | ············<td·align="left"> | 379 | ············<td·align="left"> |
| 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 380 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 381 | ············<td·align="right"> | 381 | ············<td·align="right"> |
| 382 | ···············(Last·update: | 382 | ···············(Last·update: |
| 383 | ··············· | 383 | ···············7.1.2024) |
| 384 | ··············· | 384 | ··············· |
| 385 | ············</td> | 385 | ············</td> |
| 386 | ·········</tr> | 386 | ·········</tr> |
| 387 | ······</table> | 387 | ······</table> |
| 388 | ···</body> | 388 | ···</body> |
| 389 | </html> | 389 | </html> |
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| 111 | ·········<tr> | 111 | ·········<tr> |
| 112 | ············<td·align="left"> | 112 | ············<td·align="left"> |
| 113 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 113 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 114 | ············<td·align="right"> | 114 | ············<td·align="right"> |
| 115 | ···············(Last·update: | 115 | ···············(Last·update: |
| 116 | ··············· | 116 | ···············7.1.2024) |
| 117 | ··············· | 117 | ··············· |
| 118 | ············</td> | 118 | ············</td> |
| 119 | ·········</tr> | 119 | ·········</tr> |
| 120 | ······</table> | 120 | ······</table> |
| 121 | ···</body> | 121 | ···</body> |
| 122 | </html> | 122 | </html> |
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| 25 | ··········o·RDF | 25 | ··········o·RDF |
| 26 | ··········o·RHO | 26 | ··········o·RHO |
| 27 | ··········o·WINDING_NUMBER | 27 | ··········o·WINDING_NUMBER |
| 28 | ··········o·WINDING_NUMBER_2_AVG | 28 | ··········o·WINDING_NUMBER_2_AVG |
| 29 | ····*·****·Keywords·**** | 29 | ····*·****·Keywords·**** |
| 30 | ··········o·none | 30 | ··········o·none |
| 31 | =============================================================================== | 31 | =============================================================================== |
| 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 32 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 33 | page | 33 | page |
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| 296 | ············<td·align="left"> | 296 | ············<td·align="left"> |
| 297 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 297 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 298 | ············<td·align="right"> | 298 | ············<td·align="right"> |
| 299 | ···············(Last·update: | 299 | ···············(Last·update: |
| 300 | ··············· | 300 | ···············7.1.2024) |
| 301 | ··············· | 301 | ··············· |
| 302 | ············</td> | 302 | ············</td> |
| 303 | ·········</tr> | 303 | ·········</tr> |
| 304 | ······</table> | 304 | ······</table> |
| 305 | ···</body> | 305 | ···</body> |
| 306 | </html> | 306 | </html> |
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| 472 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 472 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 473 | ············<td·align="right"> | 473 | ············<td·align="right"> |
| 474 | ···············(Last·update: | 474 | ···············(Last·update: |
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| 477 | ············</td> | 477 | ············</td> |
| 478 | ·········</tr> | 478 | ·········</tr> |
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| 480 | ···</body> | 480 | ···</body> |
| 481 | </html> | 481 | </html> |
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| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
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| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 520 | ·········<tr> | 520 | ·········<tr> |
| 521 | ············<td·align="left"> | 521 | ············<td·align="left"> |
| 522 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 522 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 523 | ············<td·align="right"> | 523 | ············<td·align="right"> |
| 524 | ···············(Last·update: | 524 | ···············(Last·update: |
| 525 | ··············· | 525 | ···············7.1.2024) |
| 526 | ··············· | 526 | ··············· |
| 527 | ············</td> | 527 | ············</td> |
| 528 | ·········</tr> | 528 | ·········</tr> |
| 529 | ······</table> | 529 | ······</table> |
| 530 | ···</body> | 530 | ···</body> |
| 531 | </html> | 531 | </html> |
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| 94 | ··········o·SWAP_WEIGHT | 94 | ··········o·SWAP_WEIGHT |
| 95 | ························SWAP_WEIGHT {Integer} | 95 | ························SWAP_WEIGHT {Integer} |
| 96 | ························Absolute·weight·of·the·crawl·move | 96 | ························Absolute·weight·of·the·crawl·move |
| 97 | ························This·keyword·cannot·be·repeated·and·it·expects | 97 | ························This·keyword·cannot·be·repeated·and·it·expects |
| 98 | ························precisely·one·integer. | 98 | ························precisely·one·integer. |
| 99 | ························Default·value:·10 | 99 | ························Default·value:·10 |
| 100 | =============================================================================== | 100 | =============================================================================== |
| 101 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 101 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 102 | page | 102 | page |
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| 995 | ·········<tr> | 995 | ·········<tr> |
| 996 | ············<td·align="left"> | 996 | ············<td·align="left"> |
| 997 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 997 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 998 | ············<td·align="right"> | 998 | ············<td·align="right"> |
| 999 | ···············(Last·update: | 999 | ···············(Last·update: |
| 1000 | ··············· | 1000 | ···············7.1.2024) |
| 1001 | ··············· | 1001 | ··············· |
| 1002 | ············</td> | 1002 | ············</td> |
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| 1005 | ···</body> | 1005 | ···</body> |
| 1006 | </html> | 1006 | </html> |
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| 452 | ·········<tr> | 452 | ·········<tr> |
| 453 | ············<td·align="left"> | 453 | ············<td·align="left"> |
| 454 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 454 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 455 | ············<td·align="right"> | 455 | ············<td·align="right"> |
| 456 | ···············(Last·update: | 456 | ···············(Last·update: |
| 457 | ··············· | 457 | ···············7.1.2024) |
| 458 | ··············· | 458 | ··············· |
| 459 | ············</td> | 459 | ············</td> |
| 460 | ·········</tr> | 460 | ·········</tr> |
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| 462 | ···</body> | 462 | ···</body> |
| 463 | </html> | 463 | </html> |
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| 204 | ·········<tr> | 204 | ·········<tr> |
| 205 | ············<td·align="left"> | 205 | ············<td·align="left"> |
| 206 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 206 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 207 | ············<td·align="right"> | 207 | ············<td·align="right"> |
| 208 | ···············(Last·update: | 208 | ···············(Last·update: |
| 209 | ··············· | 209 | ···············7.1.2024) |
| 210 | ··············· | 210 | ··············· |
| 211 | ············</td> | 211 | ············</td> |
| 212 | ·········</tr> | 212 | ·········</tr> |
| 213 | ······</table> | 213 | ······</table> |
| 214 | ···</body> | 214 | ···</body> |
| 215 | </html> | 215 | </html> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·positions·of·the·system | 19 | ····························Specify·positions·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 127 | ······<hr> | 127 | ······<hr> |
| 128 | ······<table·class="default"·summary="footer"> | 128 | ······<table·class="default"·summary="footer"> |
| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 16 | ····*·****·Keyword·descriptions·**** | 16 | ····*·****·Keyword·descriptions·**** |
| 17 | ··········o·DEFAULT_KEYWORD | 17 | ··········o·DEFAULT_KEYWORD |
| 18 | ····························{Real}·... | 18 | ····························{Real}·... |
| 19 | ····························Specify·velocities·of·the·system | 19 | ····························Specify·velocities·of·the·system |
| 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list | 20 | ····························This·keyword·can·be·repeated·and·it·expects·a·list |
| 21 | ····························of·reals. | 21 | ····························of·reals. |
| 22 | =============================================================================== | 22 | =============================================================================== |
| 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 23 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 24 | page | 24 | page |
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| 130 | ······<hr> | 130 | ······<hr> |
| 131 | ······<table·class="default"·summary="footer"> | 131 | ······<table·class="default"·summary="footer"> |
| 132 | ·········<tr> | 132 | ·········<tr> |
| 133 | ············<td·align="left"> | 133 | ············<td·align="left"> |
| 134 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 134 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 135 | ············<td·align="right"> | 135 | ············<td·align="right"> |
| 136 | ···············(Last·update: | 136 | ···············(Last·update: |
| 137 | ··············· | 137 | ···············7.1.2024) |
| 138 | ··············· | 138 | ··············· |
| 139 | ············</td> | 139 | ············</td> |
| 140 | ·········</tr> | 140 | ·········</tr> |
| 141 | ······</table> | 141 | ······</table> |
| 142 | ···</body> | 142 | ···</body> |
| 143 | </html> | 143 | </html> |
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| 18 | ··········o·NNOS | 18 | ··········o·NNOS |
| 19 | ·················NNOS {Integer} | 19 | ·················NNOS {Integer} |
| 20 | ·················length·of·nose-hoover·chain.·0·means·no·thermostat | 20 | ·················length·of·nose-hoover·chain.·0·means·no·thermostat |
| 21 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 21 | ·················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 22 | ·················integer. | 22 | ·················integer. |
| 23 | ·················Default·value:·2 | 23 | ·················Default·value:·2 |
| 24 | =============================================================================== | 24 | =============================================================================== |
| 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 25 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 26 | page | 26 | page |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 235 | ·········<tr> | 235 | ·········<tr> |
| 236 | ············<td·align="left"> | 236 | ············<td·align="left"> |
| 237 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 237 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 238 | ············<td·align="right"> | 238 | ············<td·align="right"> |
| 239 | ···············(Last·update: | 239 | ···············(Last·update: |
| 240 | ··············· | 240 | ···············7.1.2024) |
| 241 | ··············· | 241 | ··············· |
| 242 | ············</td> | 242 | ············</td> |
| 243 | ·········</tr> | 243 | ·········</tr> |
| 244 | ······</table> | 244 | ······</table> |
| 245 | ···</body> | 245 | ···</body> |
| 246 | </html> | 246 | </html> |
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| 129 | ·········<tr> | 129 | ·········<tr> |
| 130 | ············<td·align="left"> | 130 | ············<td·align="left"> |
| 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 131 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
| 133 | ···············(Last·update: | 133 | ···············(Last·update: |
| 134 | ··············· | 134 | ···············7.1.2024) |
| 135 | ··············· | 135 | ··············· |
| 136 | ············</td> | 136 | ············</td> |
| 137 | ·········</tr> | 137 | ·········</tr> |
| 138 | ······</table> | 138 | ······</table> |
| 139 | ···</body> | 139 | ···</body> |
| 140 | </html> | 140 | </html> |
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| 181 | ·········<tr> | 181 | ·········<tr> |
| 182 | ············<td·align="left"> | 182 | ············<td·align="left"> |
| 183 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 183 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 184 | ············<td·align="right"> | 184 | ············<td·align="right"> |
| 185 | ···············(Last·update: | 185 | ···············(Last·update: |
| 186 | ··············· | 186 | ···············7.1.2024) |
| 187 | ··············· | 187 | ··············· |
| 188 | ············</td> | 188 | ············</td> |
| 189 | ·········</tr> | 189 | ·········</tr> |
| 190 | ······</table> | 190 | ······</table> |
| 191 | ···</body> | 191 | ···</body> |
| 192 | </html> | 192 | </html> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
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| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 414 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 414 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 415 | ············<td·align="right"> | 415 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 632 | ············<td·align="left"> | 632 | ············<td·align="left"> |
| 633 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 633 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 634 | ············<td·align="right"> | 634 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 482 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 482 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 483 | ············<td·align="right"> | 483 | ············<td·align="right"> |
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| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
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| 138 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 138 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 139 | ············<td·align="right"> | 139 | ············<td·align="right"> |
| 140 | ···············(Last·update: | 140 | ···············(Last·update: |
| 141 | ··············· | 141 | ···············7.1.2024) |
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| 132 | ············<td·align="right"> | 132 | ············<td·align="right"> |
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| 328 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 328 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 329 | ············<td·align="right"> | 329 | ············<td·align="right"> |
| 330 | ···············(Last·update: | 330 | ···············(Last·update: |
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| 55 | ···················TAUCUT {Real} | 55 | ···················TAUCUT {Real} |
| 56 | ···················Inverse·of·cutoff·freq.·for·the·centroid·mode | 56 | ···················Inverse·of·cutoff·freq.·for·the·centroid·mode |
| 57 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 57 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 58 | ···················real. | 58 | ···················real. |
| 59 | ···················Default·value:·1.20944216E-002 | 59 | ···················Default·value:·1.20944216E-002 |
| 60 | ···················Default_unit:[fs] | 60 | ···················Default_unit:[fs] |
| 61 | =============================================================================== | 61 | =============================================================================== |
| 62 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 62 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 63 | page | 63 | page |
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| 172 | ············<td·align="right"> | 172 | ············<td·align="right"> |
| 173 | ···············(Last·update: | 173 | ···············(Last·update: |
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| 180 | </html> | 180 | </html> |
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| 24 | ··········o·Q_END | 24 | ··········o·Q_END |
| 25 | ··················Q_END {Integer} | 25 | ··················Q_END {Integer} |
| 26 | ··················Value·of·the·nose-hoover·mass·for·the·endbead·(Q_end) | 26 | ··················Value·of·the·nose-hoover·mass·for·the·endbead·(Q_end) |
| 27 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 27 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 28 | ··················integer. | 28 | ··················integer. |
| 29 | ··················Default·value:·2 | 29 | ··················Default·value:·2 |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
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| 703 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 703 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 704 | ············<td·align="right"> | 704 | ············<td·align="right"> |
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| 706 | ··············· | 706 | ···············7.1.2024) |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 379 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
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| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 481 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 481 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 482 | ············<td·align="right"> | 482 | ············<td·align="right"> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 632 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 632 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 633 | ············<td·align="right"> | 633 | ············<td·align="right"> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 456 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 456 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 457 | ············<td·align="right"> | 457 | ············<td·align="right"> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
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| 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 379 | ············<td·align="right"> | 379 | ············<td·align="right"> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 482 | ············<td·align="right"> | 482 | ············<td·align="right"> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 633 | ············<td·align="right"> | 633 | ············<td·align="right"> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 481 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 481 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 482 | ············<td·align="right"> | 482 | ············<td·align="right"> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 379 | ············<td·align="right"> | 379 | ············<td·align="right"> |
| 380 | ···············(Last·update: | 380 | ···············(Last·update: |
| 381 | ··············· | 381 | ···············7.1.2024) |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 600 | ············<td·align="left"> | 600 | ············<td·align="left"> |
| 601 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 601 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 602 | ············<td·align="right"> | 602 | ············<td·align="right"> |
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| 604 | ··············· | 604 | ···············7.1.2024) |
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| 606 | ············</td> | 606 | ············</td> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 631 | ············<td·align="left"> | 631 | ············<td·align="left"> |
| 632 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 632 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 633 | ············<td·align="right"> | 633 | ············<td·align="right"> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 377 | ·········<tr> | 377 | ·········<tr> |
| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
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| 745 | </html> | 745 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 483 | ············<td·align="left"> | 483 | ············<td·align="left"> |
| 484 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 484 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 485 | ············<td·align="right"> | 485 | ············<td·align="right"> |
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| 112 | ············<td·align="left"> | 112 | ············<td·align="left"> |
| 113 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 113 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 114 | ············<td·align="right"> | 114 | ············<td·align="right"> |
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| 28 | ··········o·TRAJECTORY | 28 | ··········o·TRAJECTORY |
| 29 | ··········o·TRANSLATION_VECTOR | 29 | ··········o·TRANSLATION_VECTOR |
| 30 | ··········o·VELOCITIES | 30 | ··········o·VELOCITIES |
| 31 | ····*·****·Keywords·**** | 31 | ····*·****·Keywords·**** |
| 32 | ··········o·none | 32 | ··········o·none |
| 33 | =============================================================================== | 33 | =============================================================================== |
| 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 34 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 35 | page | 35 | page |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 292 | ············<td·align="left"> | 292 | ············<td·align="left"> |
| 293 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 293 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 294 | ············<td·align="right"> | 294 | ············<td·align="right"> |
| 295 | ···············(Last·update: | 295 | ···············(Last·update: |
| 296 | ··············· | 296 | ···············7.1.2024) |
| 297 | ··············· | 297 | ··············· |
| 298 | ············</td> | 298 | ············</td> |
| 299 | ·········</tr> | 299 | ·········</tr> |
| 300 | ······</table> | 300 | ······</table> |
| 301 | ···</body> | 301 | ···</body> |
| 302 | </html> | 302 | </html> |
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| 184 | ············<td·align="left"> | 184 | ············<td·align="left"> |
| 185 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 185 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 186 | ············<td·align="right"> | 186 | ············<td·align="right"> |
| 187 | ···············(Last·update: | 187 | ···············(Last·update: |
| 188 | ··············· | 188 | ···············7.1.2024) |
| 189 | ··············· | 189 | ··············· |
| 190 | ············</td> | 190 | ············</td> |
| 191 | ·········</tr> | 191 | ·········</tr> |
| 192 | ······</table> | 192 | ······</table> |
| 193 | ···</body> | 193 | ···</body> |
| 194 | </html> | 194 | </html> |
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| 259 | ·········<tr> | 259 | ·········<tr> |
| 260 | ············<td·align="left"> | 260 | ············<td·align="left"> |
| 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 261 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 262 | ············<td·align="right"> | 262 | ············<td·align="right"> |
| 263 | ···············(Last·update: | 263 | ···············(Last·update: |
| 264 | ··············· | 264 | ···············7.1.2024) |
| 265 | ··············· | 265 | ··············· |
| 266 | ············</td> | 266 | ············</td> |
| 267 | ·········</tr> | 267 | ·········</tr> |
| 268 | ······</table> | 268 | ······</table> |
| 269 | ···</body> | 269 | ···</body> |
| 270 | </html> | 270 | </html> |
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| 170 | ······<hr> | 170 | ······<hr> |
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| 172 | ·········<tr> | 172 | ·········<tr> |
| 173 | ············<td·align="left"> | 173 | ············<td·align="left"> |
| 174 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 174 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 175 | ············<td·align="right"> | 175 | ············<td·align="right"> |
| 176 | ···············(Last·update: | 176 | ···············(Last·update: |
| 177 | ··············· | 177 | ···············7.1.2024) |
| 178 | ··············· | 178 | ··············· |
| 179 | ············</td> | 179 | ············</td> |
| 180 | ·········</tr> | 180 | ·········</tr> |
| 181 | ······</table> | 181 | ······</table> |
| 182 | ···</body> | 182 | ···</body> |
| 183 | </html> | 183 | </html> |
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| 34 | ·····························numerical·noise) | 34 | ·····························numerical·noise) |
| 35 | ·····················o···GOLD | 35 | ·····················o···GOLD |
| 36 | ·····························perform·1D·golden·section·search·of·the·minimum | 36 | ·····························perform·1D·golden·section·search·of·the·minimum |
| 37 | ·····························(very·expensive) | 37 | ·····························(very·expensive) |
| 38 | ·····················o···NONE | 38 | ·····················o···NONE |
| 39 | ·····························take·fixed·length·steps | 39 | ·····························take·fixed·length·steps |
| 40 | =============================================================================== | 40 | =============================================================================== |
| 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 41 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 42 | page | 42 | page |
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| 208 | ·········<tr> | 208 | ·········<tr> |
| 209 | ············<td·align="left"> | 209 | ············<td·align="left"> |
| 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 210 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 211 | ············<td·align="right"> | 211 | ············<td·align="right"> |
| 212 | ···············(Last·update: | 212 | ···············(Last·update: |
| 213 | ··············· | 213 | ···············7.1.2024) |
| 214 | ··············· | 214 | ··············· |
| 215 | ············</td> | 215 | ············</td> |
| 216 | ·········</tr> | 216 | ·········</tr> |
| 217 | ······</table> | 217 | ······</table> |
| 218 | ···</body> | 218 | ···</body> |
| 219 | </html> | 219 | </html> |
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| 303 | ·········<tr> | 303 | ·········<tr> |
| 304 | ············<td·align="left"> | 304 | ············<td·align="left"> |
| 305 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 305 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 306 | ············<td·align="right"> | 306 | ············<td·align="right"> |
| 307 | ···············(Last·update: | 307 | ···············(Last·update: |
| 308 | ··············· | 308 | ···············7.1.2024) |
| 309 | ··············· | 309 | ··············· |
| 310 | ············</td> | 310 | ············</td> |
| 311 | ·········</tr> | 311 | ·········</tr> |
| 312 | ······</table> | 312 | ······</table> |
| 313 | ···</body> | 313 | ···</body> |
| 314 | </html> | 314 | </html> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 95 | ·········<tr> | 95 | ·········<tr> |
| 96 | ············<td·align="left"> | 96 | ············<td·align="left"> |
| 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 98 | ············<td·align="right"> | 98 | ············<td·align="right"> |
| 99 | ···············(Last·update: | 99 | ···············(Last·update: |
| 100 | ··············· | 100 | ···············7.1.2024) |
| 101 | ··············· | 101 | ··············· |
| 102 | ············</td> | 102 | ············</td> |
| 103 | ·········</tr> | 103 | ·········</tr> |
| 104 | ······</table> | 104 | ······</table> |
| 105 | ···</body> | 105 | ···</body> |
| 106 | </html> | 106 | </html> |
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| 11 | ····*·Section·path:·CP2K_INPUT·/·MOTION·/·SHELL_OPT·/·PRINT | 11 | ····*·Section·path:·CP2K_INPUT·/·MOTION·/·SHELL_OPT·/·PRINT |
| 12 | ····*·This·section·can·be·repeated. | 12 | ····*·This·section·can·be·repeated. |
| 13 | ····*·****·Subsections·**** | 13 | ····*·****·Subsections·**** |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ····*·****·Keywords·**** | 15 | ····*·****·Keywords·**** |
| 16 | ··········o·none | 16 | ··········o·none |
| 17 | =============================================================================== | 17 | =============================================================================== |
| 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 18 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 19 | page | 19 | page |
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| 413 | ·········<tr> | 413 | ·········<tr> |
| 414 | ············<td·align="left"> | 414 | ············<td·align="left"> |
| 415 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 415 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 416 | ············<td·align="right"> | 416 | ············<td·align="right"> |
| 417 | ···············(Last·update: | 417 | ···············(Last·update: |
| 418 | ··············· | 418 | ···············7.1.2024) |
| 419 | ··············· | 419 | ··············· |
| 420 | ············</td> | 420 | ············</td> |
| 421 | ·········</tr> | 421 | ·········</tr> |
| 422 | ······</table> | 422 | ······</table> |
| 423 | ···</body> | 423 | ···</body> |
| 424 | </html> | 424 | </html> |
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| 273 | ············<td·align="left"> | 273 | ············<td·align="left"> |
| 274 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 274 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 275 | ············<td·align="right"> | 275 | ············<td·align="right"> |
| 276 | ···············(Last·update: | 276 | ···············(Last·update: |
| 277 | ··············· | 277 | ···············7.1.2024) |
| 278 | ··············· | 278 | ··············· |
| 279 | ············</td> | 279 | ············</td> |
| 280 | ·········</tr> | 280 | ·········</tr> |
| 281 | ······</table> | 281 | ······</table> |
| 282 | ···</body> | 282 | ···</body> |
| 283 | </html> | 283 | </html> |
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| 273 | ·········<tr> | 273 | ·········<tr> |
| 274 | ············<td·align="left"> | 274 | ············<td·align="left"> |
| 275 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 275 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 276 | ············<td·align="right"> | 276 | ············<td·align="right"> |
| 277 | ···············(Last·update: | 277 | ···············(Last·update: |
| 278 | ··············· | 278 | ···············7.1.2024) |
| 279 | ··············· | 279 | ··············· |
| 280 | ············</td> | 280 | ············</td> |
| 281 | ·········</tr> | 281 | ·········</tr> |
| 282 | ······</table> | 282 | ······</table> |
| 283 | ···</body> | 283 | ···</body> |
| 284 | </html> | 284 | </html> |
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| 236 | ·········<tr> | 236 | ·········<tr> |
| 237 | ············<td·align="left"> | 237 | ············<td·align="left"> |
| 238 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 238 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 239 | ············<td·align="right"> | 239 | ············<td·align="right"> |
| 240 | ···············(Last·update: | 240 | ···············(Last·update: |
| 241 | ··············· | 241 | ···············7.1.2024) |
| 242 | ··············· | 242 | ··············· |
| 243 | ············</td> | 243 | ············</td> |
| 244 | ·········</tr> | 244 | ·········</tr> |
| 245 | ······</table> | 245 | ······</table> |
| 246 | ···</body> | 246 | ···</body> |
| 247 | </html> | 247 | </html> |
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| 158 | ·········<tr> | 158 | ·········<tr> |
| 159 | ············<td·align="left"> | 159 | ············<td·align="left"> |
| 160 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 160 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 161 | ············<td·align="right"> | 161 | ············<td·align="right"> |
| 162 | ···············(Last·update: | 162 | ···············(Last·update: |
| 163 | ··············· | 163 | ···············7.1.2024) |
| 164 | ··············· | 164 | ··············· |
| 165 | ············</td> | 165 | ············</td> |
| 166 | ·········</tr> | 166 | ·········</tr> |
| 167 | ······</table> | 167 | ······</table> |
| 168 | ···</body> | 168 | ···</body> |
| 169 | </html> | 169 | </html> |
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| 22 | ·················word. | 22 | ·················word. |
| 23 | ··········o·CHARGE | 23 | ··········o·CHARGE |
| 24 | ···················CHARGE {Real} | 24 | ···················CHARGE {Real} |
| 25 | ···················Defines·the·charge·of·the·MM·atom·in·electron·charge·unit. | 25 | ···················Defines·the·charge·of·the·MM·atom·in·electron·charge·unit. |
| 26 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 26 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 27 | ···················real. | 27 | ···················real. |
| 28 | =============================================================================== | 28 | =============================================================================== |
| 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 30 | page | 30 | page |
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| 360 | ·········<tr> | 360 | ·········<tr> |
| 361 | ············<td·align="left"> | 361 | ············<td·align="left"> |
| 362 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 362 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 363 | ············<td·align="right"> | 363 | ············<td·align="right"> |
| 364 | ···············(Last·update: | 364 | ···············(Last·update: |
| 365 | ··············· | 365 | ···············7.1.2024) |
| 366 | ··············· | 366 | ··············· |
| 367 | ············</td> | 367 | ············</td> |
| 368 | ·········</tr> | 368 | ·········</tr> |
| 369 | ······</table> | 369 | ······</table> |
| 370 | ···</body> | 370 | ···</body> |
| 371 | </html> | 371 | </html> |
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| 158 | ·········<tr> | 158 | ·········<tr> |
| 159 | ············<td·align="left"> | 159 | ············<td·align="left"> |
| 160 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 160 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 161 | ············<td·align="right"> | 161 | ············<td·align="right"> |
| 162 | ···············(Last·update: | 162 | ···············(Last·update: |
| 163 | ··············· | 163 | ···············7.1.2024) |
| 164 | ··············· | 164 | ··············· |
| 165 | ············</td> | 165 | ············</td> |
| 166 | ·········</tr> | 166 | ·········</tr> |
| 167 | ······</table> | 167 | ······</table> |
| 168 | ···</body> | 168 | ···</body> |
| 169 | </html> | 169 | </html> |
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| 22 | ·················word. | 22 | ·················word. |
| 23 | ··········o·CHARGE | 23 | ··········o·CHARGE |
| 24 | ···················CHARGE {Real} | 24 | ···················CHARGE {Real} |
| 25 | ···················Defines·the·charge·of·the·MM·atom·in·electron·charge·unit. | 25 | ···················Defines·the·charge·of·the·MM·atom·in·electron·charge·unit. |
| 26 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 26 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 27 | ···················real. | 27 | ···················real. |
| 28 | =============================================================================== | 28 | =============================================================================== |
| 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 30 | page | 30 | page |
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| 668 | ·········<tr> | 668 | ·········<tr> |
| 669 | ············<td·align="left"> | 669 | ············<td·align="left"> |
| 670 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 670 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 671 | ············<td·align="right"> | 671 | ············<td·align="right"> |
| 672 | ···············(Last·update: | 672 | ···············(Last·update: |
| 673 | ··············· | 673 | ···············7.1.2024) |
| 674 | ··············· | 674 | ··············· |
| 675 | ············</td> | 675 | ············</td> |
| 676 | ·········</tr> | 676 | ·········</tr> |
| 677 | ······</table> | 677 | ······</table> |
| 678 | ···</body> | 678 | ···</body> |
| 679 | </html> | 679 | </html> |
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| 1251 | ············<td·align="left"> | 1251 | ············<td·align="left"> |
| 1252 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 1252 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 1253 | ············<td·align="right"> | 1253 | ············<td·align="right"> |
| 1254 | ···············(Last·update: | 1254 | ···············(Last·update: |
| 1255 | ··············· | 1255 | ···············7.1.2024) |
| 1256 | ··············· | 1256 | ··············· |
| 1257 | ············</td> | 1257 | ············</td> |
| 1258 | ·········</tr> | 1258 | ·········</tr> |
| 1259 | ······</table> | 1259 | ······</table> |
| 1260 | ···</body> | 1260 | ···</body> |
| 1261 | </html> | 1261 | </html> |
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| 105 | ·········<tr> | 105 | ·········<tr> |
| 106 | ············<td·align="left"> | 106 | ············<td·align="left"> |
| 107 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 107 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 108 | ············<td·align="right"> | 108 | ············<td·align="right"> |
| 109 | ···············(Last·update: | 109 | ···············(Last·update: |
| 110 | ··············· | 110 | ···············7.1.2024) |
| 111 | ··············· | 111 | ··············· |
| 112 | ············</td> | 112 | ············</td> |
| 113 | ·········</tr> | 113 | ·········</tr> |
| 114 | ······</table> | 114 | ······</table> |
| 115 | ···</body> | 115 | ···</body> |
| 116 | </html> | 116 | </html> |
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| 23 | ··········o·PINT | 23 | ··········o·PINT |
| 24 | ··········o·PRINT | 24 | ··········o·PRINT |
| 25 | ··········o·SHELL_OPT | 25 | ··········o·SHELL_OPT |
| 26 | ··········o·TMC | 26 | ··········o·TMC |
| 27 | ····*·****·Keywords·**** | 27 | ····*·****·Keywords·**** |
| 28 | ··········o·none | 28 | ··········o·none |
| 29 | =============================================================================== | 29 | =============================================================================== |
| 30 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 30 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 31 | page | 31 | page |
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| 175 | ·········<tr> | 175 | ·········<tr> |
| 176 | ············<td·align="left"> | 176 | ············<td·align="left"> |
| 177 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 177 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 178 | ············<td·align="right"> | 178 | ············<td·align="right"> |
| 179 | ···············(Last·update: | 179 | ···············(Last·update: |
| 180 | ··············· | 180 | ···············7.1.2024) |
| 181 | ··············· | 181 | ··············· |
| 182 | ············</td> | 182 | ············</td> |
| 183 | ·········</tr> | 183 | ·········</tr> |
| 184 | ······</table> | 184 | ······</table> |
| 185 | ···</body> | 185 | ···</body> |
| 186 | </html> | 186 | </html> |
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| 159 | ·········<tr> | 159 | ·········<tr> |
| 160 | ············<td·align="left"> | 160 | ············<td·align="left"> |
| 161 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 161 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 162 | ············<td·align="right"> | 162 | ············<td·align="right"> |
| 163 | ···············(Last·update: | 163 | ···············(Last·update: |
| 164 | ··············· | 164 | ···············7.1.2024) |
| 165 | ··············· | 165 | ··············· |
| 166 | ············</td> | 166 | ············</td> |
| 167 | ·········</tr> | 167 | ·········</tr> |
| 168 | ······</table> | 168 | ······</table> |
| 169 | ···</body> | 169 | ···</body> |
| 170 | </html> | 170 | </html> |
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| 24 | ·················integers. | 24 | ·················integers. |
| 25 | ··········o·MOLNAME | 25 | ··········o·MOLNAME |
| 26 | ····················MOLNAME {Word} ... | 26 | ····················MOLNAME {Word} ... |
| 27 | ····················Specifies·a·list·of·named·molecular·fragments. | 27 | ····················Specifies·a·list·of·named·molecular·fragments. |
| 28 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of | 28 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 29 | ····················words. | 29 | ····················words. |
| 30 | =============================================================================== | 30 | =============================================================================== |
| 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 31 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 32 | page | 32 | page |
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| 154 | ·········<tr> | 154 | ·········<tr> |
| 155 | ············<td·align="left"> | 155 | ············<td·align="left"> |
| 156 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 156 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 157 | ············<td·align="right"> | 157 | ············<td·align="right"> |
| 158 | ···············(Last·update: | 158 | ···············(Last·update: |
| 159 | ··············· | 159 | ···············7.1.2024) |
| 160 | ··············· | 160 | ··············· |
| 161 | ············</td> | 161 | ············</td> |
| 162 | ·········</tr> | 162 | ·········</tr> |
| 163 | ······</table> | 163 | ······</table> |
| 164 | ···</body> | 164 | ···</body> |
| 165 | </html> | 165 | </html> |
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| 22 | ·················integers. | 22 | ·················integers. |
| 23 | ··········o·MOLNAME | 23 | ··········o·MOLNAME |
| 24 | ····················MOLNAME {Word} ... | 24 | ····················MOLNAME {Word} ... |
| 25 | ····················Specifies·a·list·of·named·molecular·fragments. | 25 | ····················Specifies·a·list·of·named·molecular·fragments. |
| 26 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of | 26 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 27 | ····················words. | 27 | ····················words. |
| 28 | =============================================================================== | 28 | =============================================================================== |
| 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 30 | page | 30 | page |
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| 733 | ······<hr> | 733 | ······<hr> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 498 | ······<hr> | 498 | ······<hr> |
| 499 | ······<table·class="default"·summary="footer"> | 499 | ······<table·class="default"·summary="footer"> |
| 500 | ·········<tr> | 500 | ·········<tr> |
| 501 | ············<td·align="left"> | 501 | ············<td·align="left"> |
| 502 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 502 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 503 | ············<td·align="right"> | 503 | ············<td·align="right"> |
| 504 | ···············(Last·update: | 504 | ···············(Last·update: |
| 505 | ··············· | 505 | ···············7.1.2024) |
| 506 | ··············· | 506 | ··············· |
| 507 | ············</td> | 507 | ············</td> |
| 508 | ·········</tr> | 508 | ·········</tr> |
| 509 | ······</table> | 509 | ······</table> |
| 510 | ···</body> | 510 | ···</body> |
| 511 | </html> | 511 | </html> |
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| 93 | ······<hr> | 93 | ······<hr> |
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| 95 | ·········<tr> | 95 | ·········<tr> |
| 96 | ············<td·align="left"> | 96 | ············<td·align="left"> |
| 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 98 | ············<td·align="right"> | 98 | ············<td·align="right"> |
| 99 | ···············(Last·update: | 99 | ···············(Last·update: |
| 100 | ··············· | 100 | ···············7.1.2024) |
| 101 | ··············· | 101 | ··············· |
| 102 | ············</td> | 102 | ············</td> |
| 103 | ·········</tr> | 103 | ·········</tr> |
| 104 | ······</table> | 104 | ······</table> |
| 105 | ···</body> | 105 | ···</body> |
| 106 | </html> | 106 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·NEGF·/·CONTACT·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·NEGF·/·CONTACT·/·PRINT |
| 11 | ····*·This·section·cannot·be·repeated. | 11 | ····*·This·section·cannot·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·DOS | 13 | ··········o·DOS |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 155 | ······<hr> | 155 | ······<hr> |
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| 157 | ·········<tr> | 157 | ·········<tr> |
| 158 | ············<td·align="left"> | 158 | ············<td·align="left"> |
| 159 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 159 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 160 | ············<td·align="right"> | 160 | ············<td·align="right"> |
| 161 | ···············(Last·update: | 161 | ···············(Last·update: |
| 162 | ··············· | 162 | ···············7.1.2024) |
| 163 | ··············· | 163 | ··············· |
| 164 | ············</td> | 164 | ············</td> |
| 165 | ·········</tr> | 165 | ·········</tr> |
| 166 | ······</table> | 166 | ······</table> |
| 167 | ···</body> | 167 | ···</body> |
| 168 | </html> | 168 | </html> |
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| 22 | ·················integers. | 22 | ·················integers. |
| 23 | ··········o·MOLNAME | 23 | ··········o·MOLNAME |
| 24 | ····················MOLNAME {Word} ... | 24 | ····················MOLNAME {Word} ... |
| 25 | ····················Specifies·a·list·of·named·molecular·fragments. | 25 | ····················Specifies·a·list·of·named·molecular·fragments. |
| 26 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of | 26 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 27 | ····················words. | 27 | ····················words. |
| 28 | =============================================================================== | 28 | =============================================================================== |
| 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 30 | page | 30 | page |
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| 296 | ······<hr> | 296 | ······<hr> |
| 297 | ······<table·class="default"·summary="footer"> | 297 | ······<table·class="default"·summary="footer"> |
| 298 | ·········<tr> | 298 | ·········<tr> |
| 299 | ············<td·align="left"> | 299 | ············<td·align="left"> |
| 300 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 300 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 301 | ············<td·align="right"> | 301 | ············<td·align="right"> |
| 302 | ···············(Last·update: | 302 | ···············(Last·update: |
| 303 | ··············· | 303 | ···············7.1.2024) |
| 304 | ··············· | 304 | ··············· |
| 305 | ············</td> | 305 | ············</td> |
| 306 | ·········</tr> | 306 | ·········</tr> |
| 307 | ······</table> | 307 | ······</table> |
| 308 | ···</body> | 308 | ···</body> |
| 309 | </html> | 309 | </html> |
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| 827 | ······<hr> | 827 | ······<hr> |
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| 829 | ·········<tr> | 829 | ·········<tr> |
| 830 | ············<td·align="left"> | 830 | ············<td·align="left"> |
| 831 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 831 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 832 | ············<td·align="right"> | 832 | ············<td·align="right"> |
| 833 | ···············(Last·update: | 833 | ···············(Last·update: |
| 834 | ··············· | 834 | ···············7.1.2024) |
| 835 | ··············· | 835 | ··············· |
| 836 | ············</td> | 836 | ············</td> |
| 837 | ·········</tr> | 837 | ·········</tr> |
| 838 | ······</table> | 838 | ······</table> |
| 839 | ···</body> | 839 | ···</body> |
| 840 | </html> | 840 | </html> |
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| 732 | ······<hr> | 732 | ······<hr> |
| 733 | ······<table·class="default"·summary="footer"> | 733 | ······<table·class="default"·summary="footer"> |
| 734 | ·········<tr> | 734 | ·········<tr> |
| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
| 742 | ·········</tr> | 742 | ·········</tr> |
| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 497 | ······<hr> | 497 | ······<hr> |
| 498 | ······<table·class="default"·summary="footer"> | 498 | ······<table·class="default"·summary="footer"> |
| 499 | ·········<tr> | 499 | ·········<tr> |
| 500 | ············<td·align="left"> | 500 | ············<td·align="left"> |
| 501 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 501 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 502 | ············<td·align="right"> | 502 | ············<td·align="right"> |
| 503 | ···············(Last·update: | 503 | ···············(Last·update: |
| 504 | ··············· | 504 | ···············7.1.2024) |
| 505 | ··············· | 505 | ··············· |
| 506 | ············</td> | 506 | ············</td> |
| 507 | ·········</tr> | 507 | ·········</tr> |
| 508 | ······</table> | 508 | ······</table> |
| 509 | ···</body> | 509 | ···</body> |
| 510 | </html> | 510 | </html> |
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| 732 | ······<hr> | 732 | ······<hr> |
| 733 | ······<table·class="default"·summary="footer"> | 733 | ······<table·class="default"·summary="footer"> |
| 734 | ·········<tr> | 734 | ·········<tr> |
| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
| 742 | ·········</tr> | 742 | ·········</tr> |
| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 461 | ······<hr> | 461 | ······<hr> |
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| 463 | ·········<tr> | 463 | ·········<tr> |
| 464 | ············<td·align="left"> | 464 | ············<td·align="left"> |
| 465 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 465 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 466 | ············<td·align="right"> | 466 | ············<td·align="right"> |
| 467 | ···············(Last·update: | 467 | ···············(Last·update: |
| 468 | ··············· | 468 | ···············7.1.2024) |
| 469 | ··············· | 469 | ··············· |
| 470 | ············</td> | 470 | ············</td> |
| 471 | ·········</tr> | 471 | ·········</tr> |
| 472 | ······</table> | 472 | ······</table> |
| 473 | ···</body> | 473 | ···</body> |
| 474 | </html> | 474 | </html> |
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| 732 | ······<hr> | 732 | ······<hr> |
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| 734 | ·········<tr> | 734 | ·········<tr> |
| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
| 742 | ·········</tr> | 742 | ·········</tr> |
| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 499 | ·········<tr> | 499 | ·········<tr> |
| 500 | ············<td·align="left"> | 500 | ············<td·align="left"> |
| 501 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 501 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 502 | ············<td·align="right"> | 502 | ············<td·align="right"> |
| 503 | ···············(Last·update: | 503 | ···············(Last·update: |
| 504 | ··············· | 504 | ···············7.1.2024) |
| 505 | ··············· | 505 | ··············· |
| 506 | ············</td> | 506 | ············</td> |
| 507 | ·········</tr> | 507 | ·········</tr> |
| 508 | ······</table> | 508 | ······</table> |
| 509 | ···</body> | 509 | ···</body> |
| 510 | </html> | 510 | </html> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·DOS | 13 | ··········o·DOS |
| 14 | ··········o·PROGRAM_RUN_INFO | 14 | ··········o·PROGRAM_RUN_INFO |
| 15 | ··········o·TRANSMISSION | 15 | ··········o·TRANSMISSION |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 156 | ·········<tr> | 156 | ·········<tr> |
| 157 | ············<td·align="left"> | 157 | ············<td·align="left"> |
| 158 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 158 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 159 | ············<td·align="right"> | 159 | ············<td·align="right"> |
| 160 | ···············(Last·update: | 160 | ···············(Last·update: |
| 161 | ··············· | 161 | ···············7.1.2024) |
| 162 | ··············· | 162 | ··············· |
| 163 | ············</td> | 163 | ············</td> |
| 164 | ·········</tr> | 164 | ·········</tr> |
| 165 | ······</table> | 165 | ······</table> |
| 166 | ···</body> | 166 | ···</body> |
| 167 | </html> | 167 | </html> |
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| 22 | ·················integers. | 22 | ·················integers. |
| 23 | ··········o·MOLNAME | 23 | ··········o·MOLNAME |
| 24 | ····················MOLNAME {Word} ... | 24 | ····················MOLNAME {Word} ... |
| 25 | ····················Specifies·a·list·of·named·molecular·fragments. | 25 | ····················Specifies·a·list·of·named·molecular·fragments. |
| 26 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of | 26 | ····················This·keyword·can·be·repeated·and·it·expects·a·list·of |
| 27 | ····················words. | 27 | ····················words. |
| 28 | =============================================================================== | 28 | =============================================================================== |
| 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 29 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 30 | page | 30 | page |
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| 795 | ·········<tr> | 795 | ·········<tr> |
| 796 | ············<td·align="left"> | 796 | ············<td·align="left"> |
| 797 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 797 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 798 | ············<td·align="right"> | 798 | ············<td·align="right"> |
| 799 | ···············(Last·update: | 799 | ···············(Last·update: |
| 800 | ··············· | 800 | ···············7.1.2024) |
| 801 | ··············· | 801 | ··············· |
| 802 | ············</td> | 802 | ············</td> |
| 803 | ·········</tr> | 803 | ·········</tr> |
| 804 | ······</table> | 804 | ······</table> |
| 805 | ···</body> | 805 | ···</body> |
| 806 | </html> | 806 | </html> |
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| 189 | ·········<tr> | 189 | ·········<tr> |
| 190 | ············<td·align="left"> | 190 | ············<td·align="left"> |
| 191 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 191 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 192 | ············<td·align="right"> | 192 | ············<td·align="right"> |
| 193 | ···············(Last·update: | 193 | ···············(Last·update: |
| 194 | ··············· | 194 | ···············7.1.2024) |
| 195 | ··············· | 195 | ··············· |
| 196 | ············</td> | 196 | ············</td> |
| 197 | ·········</tr> | 197 | ·········</tr> |
| 198 | ······</table> | 198 | ······</table> |
| 199 | ···</body> | 199 | ···</body> |
| 200 | </html> | 200 | </html> |
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| 224 | ·········<tr> | 224 | ·········<tr> |
| 225 | ············<td·align="left"> | 225 | ············<td·align="left"> |
| 226 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 226 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 227 | ············<td·align="right"> | 227 | ············<td·align="right"> |
| 228 | ···············(Last·update: | 228 | ···············(Last·update: |
| 229 | ··············· | 229 | ···············7.1.2024) |
| 230 | ··············· | 230 | ··············· |
| 231 | ············</td> | 231 | ············</td> |
| 232 | ·········</tr> | 232 | ·········</tr> |
| 233 | ······</table> | 233 | ······</table> |
| 234 | ···</body> | 234 | ···</body> |
| 235 | </html> | 235 | </html> |
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| 47 | ··········o·REMOVE_SET | 47 | ··········o·REMOVE_SET |
| 48 | ·······················REMOVE_SET {Integer} | 48 | ·······················REMOVE_SET {Integer} |
| 49 | ·······················Can·be·used·to·remove·a·set·from·the·reference·basis | 49 | ·······················Can·be·used·to·remove·a·set·from·the·reference·basis |
| 50 | ·······················set. | 50 | ·······················set. |
| 51 | ·······················This·keyword·can·be·repeated·and·it·expects·precisely | 51 | ·······················This·keyword·can·be·repeated·and·it·expects·precisely |
| 52 | ·······················one·integer. | 52 | ·······················one·integer. |
| 53 | =============================================================================== | 53 | =============================================================================== |
| 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 54 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 55 | page | 55 | page |
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| 356 | ·········<tr> | 356 | ·········<tr> |
| 357 | ············<td·align="left"> | 357 | ············<td·align="left"> |
| 358 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 358 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 359 | ············<td·align="right"> | 359 | ············<td·align="right"> |
| 360 | ···············(Last·update: | 360 | ···············(Last·update: |
| 361 | ··············· | 361 | ···············7.1.2024) |
| 362 | ··············· | 362 | ··············· |
| 363 | ············</td> | 363 | ············</td> |
| 364 | ·········</tr> | 364 | ·········</tr> |
| 365 | ······</table> | 365 | ······</table> |
| 366 | ···</body> | 366 | ···</body> |
| 367 | </html> | 367 | </html> |
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| 203 | ·········<tr> | 203 | ·········<tr> |
| 204 | ············<td·align="left"> | 204 | ············<td·align="left"> |
| 205 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 205 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 206 | ············<td·align="right"> | 206 | ············<td·align="right"> |
| 207 | ···············(Last·update: | 207 | ···············(Last·update: |
| 208 | ··············· | 208 | ···············7.1.2024) |
| 209 | ··············· | 209 | ··············· |
| 210 | ············</td> | 210 | ············</td> |
| 211 | ·········</tr> | 211 | ·········</tr> |
| 212 | ······</table> | 212 | ······</table> |
| 213 | ···</body> | 213 | ···</body> |
| 214 | </html> | 214 | </html> |
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| 169 | ·········<tr> | 169 | ·········<tr> |
| 170 | ············<td·align="left"> | 170 | ············<td·align="left"> |
| 171 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 171 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 172 | ············<td·align="right"> | 172 | ············<td·align="right"> |
| 173 | ···············(Last·update: | 173 | ···············(Last·update: |
| 174 | ··············· | 174 | ···············7.1.2024) |
| 175 | ··············· | 175 | ··············· |
| 176 | ············</td> | 176 | ············</td> |
| 177 | ·········</tr> | 177 | ·········</tr> |
| 178 | ······</table> | 178 | ······</table> |
| 179 | ···</body> | 179 | ···</body> |
| 180 | </html> | 180 | </html> |
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| 413 | ·········<tr> | 413 | ·········<tr> |
| 414 | ············<td·align="left"> | 414 | ············<td·align="left"> |
| 415 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 415 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 416 | ············<td·align="right"> | 416 | ············<td·align="right"> |
| 417 | ···············(Last·update: | 417 | ···············(Last·update: |
| 418 | ··············· | 418 | ···············7.1.2024) |
| 419 | ··············· | 419 | ··············· |
| 420 | ············</td> | 420 | ············</td> |
| 421 | ·········</tr> | 421 | ·········</tr> |
| 422 | ······</table> | 422 | ······</table> |
| 423 | ···</body> | 423 | ···</body> |
| 424 | </html> | 424 | </html> |
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| 734 | ·········<tr> | 734 | ·········<tr> |
| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
| 742 | ·········</tr> | 742 | ·········</tr> |
| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
| 391 | ······</table> | 391 | ······</table> |
| 392 | ···</body> | 392 | ···</body> |
| 393 | </html> | 393 | </html> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
| 742 | ·········</tr> | 742 | ·········</tr> |
| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
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| 392 | ···</body> | 392 | ···</body> |
| 393 | </html> | 393 | </html> |
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| 534 | ·········<tr> | 534 | ·········<tr> |
| 535 | ············<td·align="left"> | 535 | ············<td·align="left"> |
| 536 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 536 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 537 | ············<td·align="right"> | 537 | ············<td·align="right"> |
| 538 | ···············(Last·update: | 538 | ···············(Last·update: |
| 539 | ··············· | 539 | ···············7.1.2024) |
| 540 | ··············· | 540 | ··············· |
| 541 | ············</td> | 541 | ············</td> |
| 542 | ·········</tr> | 542 | ·········</tr> |
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| 545 | </html> | 545 | </html> |
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| 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 736 | ············<td·align="right"> | 736 | ············<td·align="right"> |
| 737 | ···············(Last·update: | 737 | ···············(Last·update: |
| 738 | ··············· | 738 | ···············7.1.2024) |
| 739 | ··············· | 739 | ··············· |
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| 743 | ···</body> | 743 | ···</body> |
| 744 | </html> | 744 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 382 | ············<td·align="left"> | 382 | ············<td·align="left"> |
| 383 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 383 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 384 | ············<td·align="right"> | 384 | ············<td·align="right"> |
| 385 | ···············(Last·update: | 385 | ···············(Last·update: |
| 386 | ··············· | 386 | ···············7.1.2024) |
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| 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 736 | ············<td·align="right"> | 736 | ············<td·align="right"> |
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| 418 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 418 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 419 | ············<td·align="right"> | 419 | ············<td·align="right"> |
| 420 | ···············(Last·update: | 420 | ···············(Last·update: |
| 421 | ··············· | 421 | ···············7.1.2024) |
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| 203 | ·········<tr> | 203 | ·········<tr> |
| 204 | ············<td·align="left"> | 204 | ············<td·align="left"> |
| 205 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 205 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 206 | ············<td·align="right"> | 206 | ············<td·align="right"> |
| 207 | ···············(Last·update: | 207 | ···············(Last·update: |
| 208 | ··············· | 208 | ···············7.1.2024) |
| 209 | ··············· | 209 | ··············· |
| 210 | ············</td> | 210 | ············</td> |
| 211 | ·········</tr> | 211 | ·········</tr> |
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| 213 | ···</body> | 213 | ···</body> |
| 214 | </html> | 214 | </html> |
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| 32 | ··········o·VALUE | 32 | ··········o·VALUE |
| 33 | ··················VALUE {Real} | 33 | ··················VALUE {Real} |
| 34 | ··················Initial·value·of·the·variable | 34 | ··················Initial·value·of·the·variable |
| 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 35 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 36 | ··················real. | 36 | ··················real. |
| 37 | ··················Default_unit:[internal_cp2k] | 37 | ··················Default_unit:[internal_cp2k] |
| 38 | =============================================================================== | 38 | =============================================================================== |
| 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 39 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 40 | page | 40 | page |
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| 322 | ·········<tr> | 322 | ·········<tr> |
| 323 | ············<td·align="left"> | 323 | ············<td·align="left"> |
| 324 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 324 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 325 | ············<td·align="right"> | 325 | ············<td·align="right"> |
| 326 | ···············(Last·update: | 326 | ···············(Last·update: |
| 327 | ··············· | 327 | ···············7.1.2024) |
| 328 | ··············· | 328 | ··············· |
| 329 | ············</td> | 329 | ············</td> |
| 330 | ·········</tr> | 330 | ·········</tr> |
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| 332 | ···</body> | 332 | ···</body> |
| 333 | </html> | 333 | </html> |
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| 170 | ············<td·align="left"> | 170 | ············<td·align="left"> |
| 171 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 171 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 172 | ············<td·align="right"> | 172 | ············<td·align="right"> |
| 173 | ···············(Last·update: | 173 | ···············(Last·update: |
| 174 | ··············· | 174 | ···············7.1.2024) |
| 175 | ··············· | 175 | ··············· |
| 176 | ············</td> | 176 | ············</td> |
| 177 | ·········</tr> | 177 | ·········</tr> |
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| 179 | ···</body> | 179 | ···</body> |
| 180 | </html> | 180 | </html> |
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| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
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| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 413 | ············<td·align="left"> | 413 | ············<td·align="left"> |
| 414 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 414 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 415 | ············<td·align="right"> | 415 | ············<td·align="right"> |
| 416 | ···············(Last·update: | 416 | ···············(Last·update: |
| 417 | ··············· | 417 | ···············7.1.2024) |
| 418 | ··············· | 418 | ··············· |
| 419 | ············</td> | 419 | ············</td> |
| 420 | ·········</tr> | 420 | ·········</tr> |
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| 377 | ············<td·align="left"> | 377 | ············<td·align="left"> |
| 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 378 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 379 | ············<td·align="right"> | 379 | ············<td·align="right"> |
| 380 | ···············(Last·update: | 380 | ···············(Last·update: |
| 381 | ··············· | 381 | ···············7.1.2024) |
| 382 | ··············· | 382 | ··············· |
| 383 | ············</td> | 383 | ············</td> |
| 384 | ·········</tr> | 384 | ·········</tr> |
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| 386 | ···</body> | 386 | ···</body> |
| 387 | </html> | 387 | </html> |
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| 400 | ············<td·align="left"> | 400 | ············<td·align="left"> |
| 401 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 401 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 402 | ············<td·align="right"> | 402 | ············<td·align="right"> |
| 403 | ···············(Last·update: | 403 | ···············(Last·update: |
| 404 | ··············· | 404 | ···············7.1.2024) |
| 405 | ··············· | 405 | ··············· |
| 406 | ············</td> | 406 | ············</td> |
| 407 | ·········</tr> | 407 | ·········</tr> |
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| 410 | </html> | 410 | </html> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
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| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 412 | ·········<tr> | 412 | ·········<tr> |
| 413 | ············<td·align="left"> | 413 | ············<td·align="left"> |
| 414 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 414 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 415 | ············<td·align="right"> | 415 | ············<td·align="right"> |
| 416 | ···············(Last·update: | 416 | ···············(Last·update: |
| 417 | ··············· | 417 | ···············7.1.2024) |
| 418 | ··············· | 418 | ··············· |
| 419 | ············</td> | 419 | ············</td> |
| 420 | ·········</tr> | 420 | ·········</tr> |
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| 422 | ···</body> | 422 | ···</body> |
| 423 | </html> | 423 | </html> |
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| 342 | ············<td·align="left"> | 342 | ············<td·align="left"> |
| 343 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 343 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 344 | ············<td·align="right"> | 344 | ············<td·align="right"> |
| 345 | ···············(Last·update: | 345 | ···············(Last·update: |
| 346 | ··············· | 346 | ···············7.1.2024) |
| 347 | ··············· | 347 | ··············· |
| 348 | ············</td> | 348 | ············</td> |
| 349 | ·········</tr> | 349 | ·········</tr> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
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| 742 | ·········</tr> | 742 | ·········</tr> |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 411 | ·········<tr> | 411 | ·········<tr> |
| 412 | ············<td·align="left"> | 412 | ············<td·align="left"> |
| 413 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 413 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 414 | ············<td·align="right"> | 414 | ············<td·align="right"> |
| 415 | ···············(Last·update: | 415 | ···············(Last·update: |
| 416 | ··············· | 416 | ···············7.1.2024) |
| 417 | ··············· | 417 | ··············· |
| 418 | ············</td> | 418 | ············</td> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
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| 392 | ···</body> | 392 | ···</body> |
| 393 | </html> | 393 | </html> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
| 391 | ······</table> | 391 | ······</table> |
| 392 | ···</body> | 392 | ···</body> |
| 393 | </html> | 393 | </html> |
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| 96 | ·········<tr> | 96 | ·········<tr> |
| 97 | ············<td·align="left"> | 97 | ············<td·align="left"> |
| 98 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 98 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 99 | ············<td·align="right"> | 99 | ············<td·align="right"> |
| 100 | ···············(Last·update: | 100 | ···············(Last·update: |
| 101 | ··············· | 101 | ···············7.1.2024) |
| 102 | ··············· | 102 | ··············· |
| 103 | ············</td> | 103 | ············</td> |
| 104 | ·········</tr> | 104 | ·········</tr> |
| 105 | ······</table> | 105 | ······</table> |
| 106 | ···</body> | 106 | ···</body> |
| 107 | </html> | 107 | </html> |
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| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·COMMUNICATION_LOG | 13 | ··········o·COMMUNICATION_LOG |
| 14 | ··········o·MASTER_RUN_INFO | 14 | ··········o·MASTER_RUN_INFO |
| 15 | ··········o·WORKER_RUN_INFO | 15 | ··········o·WORKER_RUN_INFO |
| 16 | ····*·****·Keywords·**** | 16 | ····*·****·Keywords·**** |
| 17 | ··········o·none | 17 | ··········o·none |
| 18 | =============================================================================== | 18 | =============================================================================== |
| 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 19 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 20 | page | 20 | page |
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| 245 | ·········<tr> | 245 | ·········<tr> |
| 246 | ············<td·align="left"> | 246 | ············<td·align="left"> |
| 247 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 247 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 248 | ············<td·align="right"> | 248 | ············<td·align="right"> |
| 249 | ···············(Last·update: | 249 | ···············(Last·update: |
| 250 | ··············· | 250 | ···············7.1.2024) |
| 251 | ··············· | 251 | ··············· |
| 252 | ············</td> | 252 | ············</td> |
| 253 | ·········</tr> | 253 | ·········</tr> |
| 254 | ······</table> | 254 | ······</table> |
| 255 | ···</body> | 255 | ···</body> |
| 256 | </html> | 256 | </html> |
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| 982 | ············<td·align="left"> | 982 | ············<td·align="left"> |
| 983 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 983 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 984 | ············<td·align="right"> | 984 | ············<td·align="right"> |
| 985 | ···············(Last·update: | 985 | ···············(Last·update: |
| 986 | ··············· | 986 | ···············7.1.2024) |
| 987 | ··············· | 987 | ··············· |
| 988 | ············</td> | 988 | ············</td> |
| 989 | ·········</tr> | 989 | ·········</tr> |
| 990 | ······</table> | 990 | ······</table> |
| 991 | ···</body> | 991 | ···</body> |
| 992 | </html> | 992 | </html> |
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| 190 | ···················TRANSB {Logical} | 190 | ···················TRANSB {Logical} |
| 191 | ···················Transpose·matrix·B | 191 | ···················Transpose·matrix·B |
| 192 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 192 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 193 | ···················logical. | 193 | ···················logical. |
| 194 | ···················The·lone·keyword·behaves·as·a·switch·to·.TRUE. | 194 | ···················The·lone·keyword·behaves·as·a·switch·to·.TRUE. |
| 195 | ···················Default·value:·.FALSE. | 195 | ···················Default·value:·.FALSE. |
| 196 | =============================================================================== | 196 | =============================================================================== |
| 197 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 197 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 198 | page | 198 | page |
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| 506 | ······<hr> | 506 | ······<hr> |
| 507 | ······<table·class="default"·summary="footer"> | 507 | ······<table·class="default"·summary="footer"> |
| 508 | ·········<tr> | 508 | ·········<tr> |
| 509 | ············<td·align="left"> | 509 | ············<td·align="left"> |
| 510 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 510 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 511 | ············<td·align="right"> | 511 | ············<td·align="right"> |
| 512 | ···············(Last·update: | 512 | ···············(Last·update: |
| 513 | ··············· | 513 | ···············7.1.2024) |
| 514 | ··············· | 514 | ··············· |
| 515 | ············</td> | 515 | ············</td> |
| 516 | ·········</tr> | 516 | ·········</tr> |
| 517 | ······</table> | 517 | ······</table> |
| 518 | ···</body> | 518 | ···</body> |
| 519 | </html> | 519 | </html> |
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| 95 | ···················TRANSB {Logical} | 95 | ···················TRANSB {Logical} |
| 96 | ···················Transpose·matrix·B | 96 | ···················Transpose·matrix·B |
| 97 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 97 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 98 | ···················logical. | 98 | ···················logical. |
| 99 | ···················The·lone·keyword·behaves·as·a·switch·to·.TRUE. | 99 | ···················The·lone·keyword·behaves·as·a·switch·to·.TRUE. |
| 100 | ···················Default·value:·.FALSE. | 100 | ···················Default·value:·.FALSE. |
| 101 | =============================================================================== | 101 | =============================================================================== |
| 102 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 102 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 103 | page | 103 | page |
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| 313 | ······<hr> | 313 | ······<hr> |
| 314 | ······<table·class="default"·summary="footer"> | 314 | ······<table·class="default"·summary="footer"> |
| 315 | ·········<tr> | 315 | ·········<tr> |
| 316 | ············<td·align="left"> | 316 | ············<td·align="left"> |
| 317 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 317 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 318 | ············<td·align="right"> | 318 | ············<td·align="right"> |
| 319 | ···············(Last·update: | 319 | ···············(Last·update: |
| 320 | ··············· | 320 | ···············7.1.2024) |
| 321 | ··············· | 321 | ··············· |
| 322 | ············</td> | 322 | ············</td> |
| 323 | ·········</tr> | 323 | ·········</tr> |
| 324 | ······</table> | 324 | ······</table> |
| 325 | ···</body> | 325 | ···</body> |
| 326 | </html> | 326 | </html> |
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| 56 | ···················N_LOOP {Integer} | 56 | ···················N_LOOP {Integer} |
| 57 | ···················Number·of·operations·being·timed·(useful·for·small | 57 | ···················Number·of·operations·being·timed·(useful·for·small |
| 58 | ···················matrices). | 58 | ···················matrices). |
| 59 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 59 | ···················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 60 | ···················integer. | 60 | ···················integer. |
| 61 | ···················Default·value:·10 | 61 | ···················Default·value:·10 |
| 62 | =============================================================================== | 62 | =============================================================================== |
| 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 63 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 64 | page | 64 | page |
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| 239 | ······<hr> | 239 | ······<hr> |
| 240 | ······<table·class="default"·summary="footer"> | 240 | ······<table·class="default"·summary="footer"> |
| 241 | ·········<tr> | 241 | ·········<tr> |
| 242 | ············<td·align="left"> | 242 | ············<td·align="left"> |
| 243 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 243 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 244 | ············<td·align="right"> | 244 | ············<td·align="right"> |
| 245 | ···············(Last·update: | 245 | ···············(Last·update: |
| 246 | ··············· | 246 | ···············7.1.2024) |
| 247 | ··············· | 247 | ··············· |
| 248 | ············</td> | 248 | ············</td> |
| 249 | ·········</tr> | 249 | ·········</tr> |
| 250 | ······</table> | 250 | ······</table> |
| 251 | ···</body> | 251 | ···</body> |
| 252 | </html> | 252 | </html> |
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| 42 | ··········o·MIN | 42 | ··········o·MIN |
| 43 | ················MIN {Real} | 43 | ················MIN {Real} |
| 44 | ················Initial·guess·of·lower·bound·for·cutoff. | 44 | ················Initial·guess·of·lower·bound·for·cutoff. |
| 45 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 45 | ················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 46 | ················real. | 46 | ················real. |
| 47 | ················Default·value:·1.00000000E+001 | 47 | ················Default·value:·1.00000000E+001 |
| 48 | =============================================================================== | 48 | =============================================================================== |
| 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 49 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 50 | page | 50 | page |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 383 | ·········<tr> | 383 | ·········<tr> |
| 384 | ············<td·align="left"> | 384 | ············<td·align="left"> |
| 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 385 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 386 | ············<td·align="right"> | 386 | ············<td·align="right"> |
| 387 | ···············(Last·update: | 387 | ···············(Last·update: |
| 388 | ··············· | 388 | ···············7.1.2024) |
| 389 | ··············· | 389 | ··············· |
| 390 | ············</td> | 390 | ············</td> |
| 391 | ·········</tr> | 391 | ·········</tr> |
| 392 | ······</table> | 392 | ······</table> |
| 393 | ···</body> | 393 | ···</body> |
| 394 | </html> | 394 | </html> |
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| 436 | ······<hr> | 436 | ······<hr> |
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| 438 | ·········<tr> | 438 | ·········<tr> |
| 439 | ············<td·align="left"> | 439 | ············<td·align="left"> |
| 440 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 440 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 441 | ············<td·align="right"> | 441 | ············<td·align="right"> |
| 442 | ···············(Last·update: | 442 | ···············(Last·update: |
| 443 | ··············· | 443 | ···············7.1.2024) |
| 444 | ··············· | 444 | ··············· |
| 445 | ············</td> | 445 | ············</td> |
| 446 | ·········</tr> | 446 | ·········</tr> |
| 447 | ······</table> | 447 | ······</table> |
| 448 | ···</body> | 448 | ···</body> |
| 449 | </html> | 449 | </html> |
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| 637 | ······<hr> | 637 | ······<hr> |
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| 639 | ·········<tr> | 639 | ·········<tr> |
| 640 | ············<td·align="left"> | 640 | ············<td·align="left"> |
| 641 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 641 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 642 | ············<td·align="right"> | 642 | ············<td·align="right"> |
| 643 | ···············(Last·update: | 643 | ···············(Last·update: |
| 644 | ··············· | 644 | ···············7.1.2024) |
| 645 | ··············· | 645 | ··············· |
| 646 | ············</td> | 646 | ············</td> |
| 647 | ·········</tr> | 647 | ·········</tr> |
| 648 | ······</table> | 648 | ······</table> |
| 649 | ···</body> | 649 | ···</body> |
| 650 | </html> | 650 | </html> |
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| 127 | ··········o·ZET_MIN | 127 | ··········o·ZET_MIN |
| 128 | ····················ZET_MIN {Real} | 128 | ····················ZET_MIN {Real} |
| 129 | ····················Minimum·exponent. | 129 | ····················Minimum·exponent. |
| 130 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 130 | ····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 131 | ····················one·real. | 131 | ····················one·real. |
| 132 | ····················Default·value:·1.00000000E-003 | 132 | ····················Default·value:·1.00000000E-003 |
| 133 | =============================================================================== | 133 | =============================================================================== |
| 134 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 134 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 135 | page | 135 | page |
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| 733 | ·········<tr> | 733 | ·········<tr> |
| 734 | ············<td·align="left"> | 734 | ············<td·align="left"> |
| 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 736 | ············<td·align="right"> | 736 | ············<td·align="right"> |
| 737 | ···············(Last·update: | 737 | ···············(Last·update: |
| 738 | ··············· | 738 | ···············7.1.2024) |
| 739 | ··············· | 739 | ··············· |
| 740 | ············</td> | 740 | ············</td> |
| 741 | ·········</tr> | 741 | ·········</tr> |
| 742 | ······</table> | 742 | ······</table> |
| 743 | ···</body> | 743 | ···</body> |
| 744 | </html> | 744 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 381 | ·········<tr> | 381 | ·········<tr> |
| 382 | ············<td·align="left"> | 382 | ············<td·align="left"> |
| 383 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 383 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 384 | ············<td·align="right"> | 384 | ············<td·align="right"> |
| 385 | ···············(Last·update: | 385 | ···············(Last·update: |
| 386 | ··············· | 386 | ···············7.1.2024) |
| 387 | ··············· | 387 | ··············· |
| 388 | ············</td> | 388 | ············</td> |
| 389 | ·········</tr> | 389 | ·········</tr> |
| 390 | ······</table> | 390 | ······</table> |
| 391 | ···</body> | 391 | ···</body> |
| 392 | </html> | 392 | </html> |
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| 734 | ············<td·align="left"> | 734 | ············<td·align="left"> |
| 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 735 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 736 | ············<td·align="right"> | 736 | ············<td·align="right"> |
| 737 | ···············(Last·update: | 737 | ···············(Last·update: |
| 738 | ··············· | 738 | ···············7.1.2024) |
| 739 | ··············· | 739 | ··············· |
| 740 | ············</td> | 740 | ············</td> |
| 741 | ·········</tr> | 741 | ·········</tr> |
| 742 | ······</table> | 742 | ······</table> |
| 743 | ···</body> | 743 | ···</body> |
| 744 | </html> | 744 | </html> |
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| 381 | ·········<tr> | 381 | ·········<tr> |
| 382 | ············<td·align="left"> | 382 | ············<td·align="left"> |
| 383 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 383 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 384 | ············<td·align="right"> | 384 | ············<td·align="right"> |
| 385 | ···············(Last·update: | 385 | ···············(Last·update: |
| 386 | ··············· | 386 | ···············7.1.2024) |
| 387 | ··············· | 387 | ··············· |
| 388 | ············</td> | 388 | ············</td> |
| 389 | ·········</tr> | 389 | ·········</tr> |
| 390 | ······</table> | 390 | ······</table> |
| 391 | ···</body> | 391 | ···</body> |
| 392 | </html> | 392 | </html> |
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| 409 | ·········<tr> | 409 | ·········<tr> |
| 410 | ············<td·align="left"> | 410 | ············<td·align="left"> |
| 411 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 411 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 412 | ············<td·align="right"> | 412 | ············<td·align="right"> |
| 413 | ···············(Last·update: | 413 | ···············(Last·update: |
| 414 | ··············· | 414 | ···············7.1.2024) |
| 415 | ··············· | 415 | ··············· |
| 416 | ············</td> | 416 | ············</td> |
| 417 | ·········</tr> | 417 | ·········</tr> |
| 418 | ······</table> | 418 | ······</table> |
| 419 | ···</body> | 419 | ···</body> |
| 420 | </html> | 420 | </html> |
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| 339 | ·········<tr> | 339 | ·········<tr> |
| 340 | ············<td·align="left"> | 340 | ············<td·align="left"> |
| 341 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 341 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 342 | ············<td·align="right"> | 342 | ············<td·align="right"> |
| 343 | ···············(Last·update: | 343 | ···············(Last·update: |
| 344 | ··············· | 344 | ···············7.1.2024) |
| 345 | ··············· | 345 | ··············· |
| 346 | ············</td> | 346 | ············</td> |
| 347 | ·········</tr> | 347 | ·········</tr> |
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| 349 | ···</body> | 349 | ···</body> |
| 350 | </html> | 350 | </html> |
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| 235 | ·········<tr> | 235 | ·········<tr> |
| 236 | ············<td·align="left"> | 236 | ············<td·align="left"> |
| 237 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 237 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 238 | ············<td·align="right"> | 238 | ············<td·align="right"> |
| 239 | ···············(Last·update: | 239 | ···············(Last·update: |
| 240 | ··············· | 240 | ···············7.1.2024) |
| 241 | ··············· | 241 | ··············· |
| 242 | ············</td> | 242 | ············</td> |
| 243 | ·········</tr> | 243 | ·········</tr> |
| 244 | ······</table> | 244 | ······</table> |
| 245 | ···</body> | 245 | ···</body> |
| 246 | </html> | 246 | </html> |
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| 39 | ··········o·RS2PW | 39 | ··········o·RS2PW |
| 40 | ··················RS2PW {Logical} | 40 | ··················RS2PW {Logical} |
| 41 | ··················should·the·direction·be·rs2pw·(pw2rs·otherwise) | 41 | ··················should·the·direction·be·rs2pw·(pw2rs·otherwise) |
| 42 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one | 42 | ··················This·keyword·cannot·be·repeated·and·it·expects·precisely·one |
| 43 | ··················logical. | 43 | ··················logical. |
| 44 | ··················Default·value:·.TRUE. | 44 | ··················Default·value:·.TRUE. |
| 45 | =============================================================================== | 45 | =============================================================================== |
| 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 46 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 47 | page | 47 | page |
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| 189 | ······<hr> | 189 | ······<hr> |
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| 191 | ·········<tr> | 191 | ·········<tr> |
| 192 | ············<td·align="left"> | 192 | ············<td·align="left"> |
| 193 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 193 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 194 | ············<td·align="right"> | 194 | ············<td·align="right"> |
| 195 | ···············(Last·update: | 195 | ···············(Last·update: |
| 196 | ··············· | 196 | ···············7.1.2024) |
| 197 | ··············· | 197 | ··············· |
| 198 | ············</td> | 198 | ············</td> |
| 199 | ·········</tr> | 199 | ·········</tr> |
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| 201 | ···</body> | 201 | ···</body> |
| 202 | </html> | 202 | </html> |
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| 764 | ·········<tr> | 764 | ·········<tr> |
| 765 | ············<td·align="left"> | 765 | ············<td·align="left"> |
| 766 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 766 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 767 | ············<td·align="right"> | 767 | ············<td·align="right"> |
| 768 | ···············(Last·update: | 768 | ···············(Last·update: |
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| 770 | ··············· | 770 | ··············· |
| 771 | ············</td> | 771 | ············</td> |
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| 773 | ······</table> | 773 | ······</table> |
| 774 | ···</body> | 774 | ···</body> |
| 775 | </html> | 775 | </html> |
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| 466 | ·········<tr> | 466 | ·········<tr> |
| 467 | ············<td·align="left"> | 467 | ············<td·align="left"> |
| 468 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 468 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 469 | ············<td·align="right"> | 469 | ············<td·align="right"> |
| 470 | ···············(Last·update: | 470 | ···············(Last·update: |
| 471 | ··············· | 471 | ···············7.1.2024) |
| 472 | ··············· | 472 | ··············· |
| 473 | ············</td> | 473 | ············</td> |
| 474 | ·········</tr> | 474 | ·········</tr> |
| 475 | ······</table> | 475 | ······</table> |
| 476 | ···</body> | 476 | ···</body> |
| 477 | </html> | 477 | </html> |
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| 158 | ······<hr> | 158 | ······<hr> |
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| 160 | ·········<tr> | 160 | ·········<tr> |
| 161 | ············<td·align="left"> | 161 | ············<td·align="left"> |
| 162 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 162 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 163 | ············<td·align="right"> | 163 | ············<td·align="right"> |
| 164 | ···············(Last·update: | 164 | ···············(Last·update: |
| 165 | ··············· | 165 | ···············7.1.2024) |
| 166 | ··············· | 166 | ··············· |
| 167 | ············</td> | 167 | ············</td> |
| 168 | ·········</tr> | 168 | ·········</tr> |
| 169 | ······</table> | 169 | ······</table> |
| 170 | ···</body> | 170 | ···</body> |
| 171 | </html> | 171 | </html> |
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| 735 | ·········<tr> | 735 | ·········<tr> |
| 736 | ············<td·align="left"> | 736 | ············<td·align="left"> |
| 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 737 | ···············Back·to·the·<a·href="../../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 738 | ············<td·align="right"> | 738 | ············<td·align="right"> |
| 739 | ···············(Last·update: | 739 | ···············(Last·update: |
| 740 | ··············· | 740 | ···············7.1.2024) |
| 741 | ··············· | 741 | ··············· |
| 742 | ············</td> | 742 | ············</td> |
| 743 | ·········</tr> | 743 | ·········</tr> |
| 744 | ······</table> | 744 | ······</table> |
| 745 | ···</body> | 745 | ···</body> |
| 746 | </html> | 746 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 375 | ······<hr> | 375 | ······<hr> |
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| 377 | ·········<tr> | 377 | ·········<tr> |
| 378 | ············<td·align="left"> | 378 | ············<td·align="left"> |
| 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 379 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 380 | ············<td·align="right"> | 380 | ············<td·align="right"> |
| 381 | ···············(Last·update: | 381 | ···············(Last·update: |
| 382 | ··············· | 382 | ···············7.1.2024) |
| 383 | ··············· | 383 | ··············· |
| 384 | ············</td> | 384 | ············</td> |
| 385 | ·········</tr> | 385 | ·········</tr> |
| 386 | ······</table> | 386 | ······</table> |
| 387 | ···</body> | 387 | ···</body> |
| 388 | </html> | 388 | </html> |
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| 93 | ······<hr> | 93 | ······<hr> |
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| 95 | ·········<tr> | 95 | ·········<tr> |
| 96 | ············<td·align="left"> | 96 | ············<td·align="left"> |
| 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 97 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 98 | ············<td·align="right"> | 98 | ············<td·align="right"> |
| 99 | ···············(Last·update: | 99 | ···············(Last·update: |
| 100 | ··············· | 100 | ···············7.1.2024) |
| 101 | ··············· | 101 | ··············· |
| 102 | ············</td> | 102 | ············</td> |
| 103 | ·········</tr> | 103 | ·········</tr> |
| 104 | ······</table> | 104 | ······</table> |
| 105 | ···</body> | 105 | ···</body> |
| 106 | </html> | 106 | </html> |
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| 10 | ····*·Section·path:·CP2K_INPUT·/·VIBRATIONAL_ANALYSIS·/·MODE_SELECTIVE·/·PRINT | 10 | ····*·Section·path:·CP2K_INPUT·/·VIBRATIONAL_ANALYSIS·/·MODE_SELECTIVE·/·PRINT |
| 11 | ····*·This·section·can·be·repeated. | 11 | ····*·This·section·can·be·repeated. |
| 12 | ····*·****·Subsections·**** | 12 | ····*·****·Subsections·**** |
| 13 | ··········o·MS_RESTART | 13 | ··········o·MS_RESTART |
| 14 | ····*·****·Keywords·**** | 14 | ····*·****·Keywords·**** |
| 15 | ··········o·none | 15 | ··········o·none |
| 16 | =============================================================================== | 16 | =============================================================================== |
| 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 17 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 18 | page | 18 | page |
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| 399 | ······<hr> | 399 | ······<hr> |
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| 401 | ·········<tr> | 401 | ·········<tr> |
| 402 | ············<td·align="left"> | 402 | ············<td·align="left"> |
| 403 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 403 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 404 | ············<td·align="right"> | 404 | ············<td·align="right"> |
| 405 | ···············(Last·update: | 405 | ···············(Last·update: |
| 406 | ··············· | 406 | ···············7.1.2024) |
| 407 | ··············· | 407 | ··············· |
| 408 | ············</td> | 408 | ············</td> |
| 409 | ·········</tr> | 409 | ·········</tr> |
| 410 | ······</table> | 410 | ······</table> |
| 411 | ···</body> | 411 | ···</body> |
| 412 | </html> | 412 | </html> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
| 742 | ·········</tr> | 742 | ·········</tr> |
| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 380 | ······<hr> | 380 | ······<hr> |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
| 390 | ·········</tr> | 390 | ·········</tr> |
| 391 | ······</table> | 391 | ······</table> |
| 392 | ···</body> | 392 | ···</body> |
| 393 | </html> | 393 | </html> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 420 | ············<td·align="left"> | 420 | ············<td·align="left"> |
| 421 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 421 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 422 | ············<td·align="right"> | 422 | ············<td·align="right"> |
| 423 | ···············(Last·update: | 423 | ···············(Last·update: |
| 424 | ··············· | 424 | ···············7.1.2024) |
| 425 | ··············· | 425 | ··············· |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
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| 745 | </html> | 745 | </html> |
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| 152 | ··········o·__ROOT__ | 152 | ··········o·__ROOT__ |
| 153 | ·····················__ROOT__ {Integer} | 153 | ·····················__ROOT__ {Integer} |
| 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 154 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 155 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 156 | ·····················one·integer. | 156 | ·····················one·integer. |
| 157 | ·····················Default·value:·1 | 157 | ·····················Default·value:·1 |
| 158 | =============================================================================== | 158 | =============================================================================== |
| 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 159 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 160 | page | 160 | page |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
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| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
| 741 | ············</td> | 741 | ············</td> |
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| 743 | ······</table> | 743 | ······</table> |
| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
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| 393 | </html> | 393 | </html> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
| 739 | ··············· | 739 | ···············7.1.2024) |
| 740 | ··············· | 740 | ··············· |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 382 | ·········<tr> | 382 | ·········<tr> |
| 383 | ············<td·align="left"> | 383 | ············<td·align="left"> |
| 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 384 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 385 | ············<td·align="right"> | 385 | ············<td·align="right"> |
| 386 | ···············(Last·update: | 386 | ···············(Last·update: |
| 387 | ··············· | 387 | ···············7.1.2024) |
| 388 | ··············· | 388 | ··············· |
| 389 | ············</td> | 389 | ············</td> |
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| 393 | </html> | 393 | </html> |
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| 735 | ············<td·align="left"> | 735 | ············<td·align="left"> |
| 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 736 | ···············Back·to·the·<a·href="../../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 737 | ············<td·align="right"> | 737 | ············<td·align="right"> |
| 738 | ···············(Last·update: | 738 | ···············(Last·update: |
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| 740 | ··············· | 740 | ··············· |
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| 744 | ···</body> | 744 | ···</body> |
| 745 | </html> | 745 | </html> |
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| 153 | ··········o·__ROOT__ | 153 | ··········o·__ROOT__ |
| 154 | ·····················__ROOT__ {Integer} | 154 | ·····················__ROOT__ {Integer} |
| 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) | 155 | ·····················Iteration·level·for·__ROOT__·(fictitious·iteration·level) |
| 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely | 156 | ·····················This·keyword·cannot·be·repeated·and·it·expects·precisely |
| 157 | ·····················one·integer. | 157 | ·····················one·integer. |
| 158 | ·····················Default·value:·1 | 158 | ·····················Default·value:·1 |
| 159 | =============================================================================== | 159 | =============================================================================== |
| 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 160 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 161 | page | 161 | page |
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| 423 | ·········<tr> | 423 | ·········<tr> |
| 424 | ············<td·align="left"> | 424 | ············<td·align="left"> |
| 425 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 425 | ···············Back·to·the·<a·href="../../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 426 | ············<td·align="right"> | 426 | ············<td·align="right"> |
| 427 | ···············(Last·update: | 427 | ···············(Last·update: |
| 428 | ··············· | 428 | ···············7.1.2024) |
| 429 | ··············· | 429 | ··············· |
| 430 | ············</td> | 430 | ············</td> |
| 431 | ·········</tr> | 431 | ·········</tr> |
| 432 | ······</table> | 432 | ······</table> |
| 433 | ···</body> | 433 | ···</body> |
| 434 | </html> | 434 | </html> |
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| 100 | ············<td·align="left"> | 100 | ············<td·align="left"> |
| 101 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 101 | ···············Back·to·the·<a·href="../../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 102 | ············<td·align="right"> | 102 | ············<td·align="right"> |
| 103 | ···············(Last·update: | 103 | ···············(Last·update: |
| 104 | ··············· | 104 | ···············7.1.2024) |
| 105 | ··············· | 105 | ··············· |
| 106 | ············</td> | 106 | ············</td> |
| 107 | ·········</tr> | 107 | ·········</tr> |
| 108 | ······</table> | 108 | ······</table> |
| 109 | ···</body> | 109 | ···</body> |
| 110 | </html> | 110 | </html> |
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| 15 | ··········o·HESSIAN | 15 | ··········o·HESSIAN |
| 16 | ··········o·MOLDEN_VIB | 16 | ··········o·MOLDEN_VIB |
| 17 | ··········o·PROGRAM_RUN_INFO | 17 | ··········o·PROGRAM_RUN_INFO |
| 18 | ··········o·ROTATIONAL_INFO | 18 | ··········o·ROTATIONAL_INFO |
| 19 | ····*·****·Keywords·**** | 19 | ····*·****·Keywords·**** |
| 20 | ··········o·none | 20 | ··········o·none |
| 21 | =============================================================================== | 21 | =============================================================================== |
| 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 22 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 23 | page | 23 | page |
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| 433 | ······<hr> | 433 | ······<hr> |
| 434 | ······<table·class="default"·summary="footer"> | 434 | ······<table·class="default"·summary="footer"> |
| 435 | ·········<tr> | 435 | ·········<tr> |
| 436 | ············<td·align="left"> | 436 | ············<td·align="left"> |
| 437 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 437 | ···············Back·to·the·<a·href="../index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 438 | ············<td·align="right"> | 438 | ············<td·align="right"> |
| 439 | ···············(Last·update: | 439 | ···············(Last·update: |
| 440 | ··············· | 440 | ···············7.1.2024) |
| 441 | ··············· | 441 | ··············· |
| 442 | ············</td> | 442 | ············</td> |
| 443 | ·········</tr> | 443 | ·········</tr> |
| 444 | ······</table> | 444 | ······</table> |
| 445 | ···</body> | 445 | ···</body> |
| 446 | </html> | 446 | </html> |
| Offset 124, 14 lines modified | Offset 124, 14 lines modified | ||
| 124 | ······<hr·xmlns=""> | 124 | ······<hr·xmlns=""> |
| 125 | ······<table·xmlns=""·class="default"·summary="footer"> | 125 | ······<table·xmlns=""·class="default"·summary="footer"> |
| 126 | ·········<tr> | 126 | ·········<tr> |
| 127 | ············<td·align="left"> | 127 | ············<td·align="left"> |
| 128 | ···············Back·to·the·<a·href="index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 128 | ···············Back·to·the·<a·href="index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 129 | ············<td·align="right"> | 129 | ············<td·align="right"> |
| 130 | ···············(Last·update: | 130 | ···············(Last·update: |
| 131 | ··············· | 131 | ···············7.1.2024) |
| 132 | ··············· | 132 | ··············· |
| 133 | ············</td> | 133 | ············</td> |
| 134 | ·········</tr> | 134 | ·········</tr> |
| 135 | ······</table> | 135 | ······</table> |
| 136 | ···</body> | 136 | ···</body> |
| 137 | </html> | 137 | </html> |
| Offset 23, 9 lines modified | Offset 23, 9 lines modified | ||
| 23 | ····*·OPTIMIZE_INPUT | 23 | ····*·OPTIMIZE_INPUT |
| 24 | ····*·SWARM | 24 | ····*·SWARM |
| 25 | ····*·TEST | 25 | ····*·TEST |
| 26 | ····*·VIBRATIONAL_ANALYSIS | 26 | ····*·VIBRATIONAL_ANALYSIS |
| 27 | ****·Keywords·**** | 27 | ****·Keywords·**** |
| 28 | ····*·none | 28 | ····*·none |
| 29 | =============================================================================== | 29 | =============================================================================== |
| 30 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 30 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 31 | page | 31 | page |
| Offset 89, 14 lines modified | Offset 89, 14 lines modified | ||
| 89 | ······<hr> | 89 | ······<hr> |
| 90 | ······<table·class="default"·summary="footer"> | 90 | ······<table·class="default"·summary="footer"> |
| 91 | ·········<tr> | 91 | ·········<tr> |
| 92 | ············<td·align="left"> | 92 | ············<td·align="left"> |
| 93 | ···············Back·to·the·<a·href="index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 93 | ···············Back·to·the·<a·href="index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 94 | ············<td·align="right"> | 94 | ············<td·align="right"> |
| 95 | ···············(Last·update: | 95 | ···············(Last·update: |
| 96 | ··············· | 96 | ···············7.1.2024) |
| 97 | ··············· | 97 | ··············· |
| 98 | ············</td> | 98 | ············</td> |
| 99 | ·········</tr> | 99 | ·········</tr> |
| 100 | ······</table> | 100 | ······</table> |
| 101 | ···</body> | 101 | ···</body> |
| 102 | </html> | 102 | </html> |
| Offset 737, 14 lines modified | Offset 737, 14 lines modified | ||
| 737 | ······<hr> | 737 | ······<hr> |
| 738 | ······<table·class="default"·summary="footer"> | 738 | ······<table·class="default"·summary="footer"> |
| 739 | ·········<tr> | 739 | ·········<tr> |
| 740 | ············<td·align="left"> | 740 | ············<td·align="left"> |
| 741 | ···············Back·to·the·<a·href="index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> | 741 | ···············Back·to·the·<a·href="index.html">main·page</a>·of·this·manual·or·the·<a·href="https://www.cp2k.org">CP2K·home·page</a></td> |
| 742 | ············<td·align="right"> | 742 | ············<td·align="right"> |
| 743 | ···············(Last·update: | 743 | ···············(Last·update: |
| 744 | ··············· | 744 | ···············7.1.2024) |
| 745 | ··············· | 745 | ··············· |
| 746 | ············</td> | 746 | ············</td> |
| 747 | ·········</tr> | 747 | ·········</tr> |
| 748 | ······</table> | 748 | ······</table> |
| 749 | ···</body> | 749 | ···</body> |
| 750 | </html> | 750 | </html> |
| Offset 172, 9 lines modified | Offset 172, 9 lines modified | ||
| 172 | ⊕····⊕···⊕ | 172 | ⊕····⊕···⊕ |
| 173 | ⊗···⊗···⊗ | 173 | ⊗···⊗···⊗ |
| 174 | ⊥·····⊥···⊥ | 174 | ⊥·····⊥···⊥ |
| 175 | ⋅·····⋅···⋅ | 175 | ⋅·····⋅···⋅ |
| 176 | ⟨·····〈···〈 | 176 | ⟨·····〈···〈 |
| 177 | ⟩·····〉···〉 | 177 | ⟩·····〉···〉 |
| 178 | =============================================================================== | 178 | =============================================================================== |
| 179 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:· | 179 | Back·to·the·main_page·of·this·manual·or·the·CP2K_home·(Last·update:·7.1.2024) |
| 180 | page | 180 | page |
| Offset 1, 3 lines modified | Offset 1, 3 lines modified | ||
| 1 | -rw-r--r--···0········0········0········4·2021-03-23·08:02:52.000000·debian-binary | 1 | -rw-r--r--···0········0········0········4·2021-03-23·08:02:52.000000·debian-binary |
| 2 | -rw-r--r--···0········0········0·····300 | 2 | -rw-r--r--···0········0········0·····3008·2021-03-23·08:02:52.000000·control.tar.xz |
| 3 | -rw-r--r--···0········0········0·147 | 3 | -rw-r--r--···0········0········0·14771860·2021-03-23·08:02:52.000000·data.tar.xz |
| Offset 1, 12 lines modified | Offset 1, 12 lines modified | ||
| 1 | Package:·cp2k | 1 | Package:·cp2k |
| 2 | Version:·8.1-9 | 2 | Version:·8.1-9 |
| 3 | Architecture:·arm64 | 3 | Architecture:·arm64 |
| 4 | Maintainer:·Debichem·Team·<debichem-devel@lists.alioth.debian.org> | 4 | Maintainer:·Debichem·Team·<debichem-devel@lists.alioth.debian.org> |
| 5 | Installed-Size:·33 | 5 | Installed-Size:·33798 |
| 6 | Depends:·cp2k-data·(=·8.1-9),·libblas3·|·libblas.so.3,·libc6·(>=·2.29),·libelpa15·(>=·2019.11.001),·libfftw3-double3·(>=·3.3.5),·libgcc-s1·(>=·4.0),·libgfortran5·(>=·10),·libgomp1·(>=·6),·libint2-2,·liblapack3·|·liblapack.so.3,·libopenmpi3·(>=·4.1.0),·libscalapack-openmpi2.1·(>=·2.1.0),·libsymspg1·(>=·1.16.1),·libxc5·(>=·4.2.1) | 6 | Depends:·cp2k-data·(=·8.1-9),·libblas3·|·libblas.so.3,·libc6·(>=·2.29),·libelpa15·(>=·2019.11.001),·libfftw3-double3·(>=·3.3.5),·libgcc-s1·(>=·4.0),·libgfortran5·(>=·10),·libgomp1·(>=·6),·libint2-2,·liblapack3·|·liblapack.so.3,·libopenmpi3·(>=·4.1.0),·libscalapack-openmpi2.1·(>=·2.1.0),·libsymspg1·(>=·1.16.1),·libxc5·(>=·4.2.1) |
| 7 | Section:·science | 7 | Section:·science |
| 8 | Priority:·optional | 8 | Priority:·optional |
| 9 | Homepage:·http://www.cp2k.org | 9 | Homepage:·http://www.cp2k.org |
| 10 | Description:·Ab·Initio·Molecular·Dynamics | 10 | Description:·Ab·Initio·Molecular·Dynamics |
| 11 | ·CP2K·is·a·program·to·perform·simulations·of·solid·state,·liquid,·molecular·and | 11 | ·CP2K·is·a·program·to·perform·simulations·of·solid·state,·liquid,·molecular·and |
| 12 | ·biological·systems.·It·is·especially·aimed·at·massively·parallel·and·linear | 12 | ·biological·systems.·It·is·especially·aimed·at·massively·parallel·and·linear |
| Offset 1, 11 lines modified | Offset 1, 11 lines modified | ||
| 1 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./ | 1 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./ |
| 2 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/ | 2 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/ |
| 3 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/bin/ | 3 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/bin/ |
| 4 | -rwxr-xr-x···0·root·········(0)·root·········(0)·345 | 4 | -rwxr-xr-x···0·root·········(0)·root·········(0)·34555032·2021-03-23·08:02:52.000000·./usr/bin/cp2k.psmp |
| 5 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/ | 5 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/ |
| 6 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/ | 6 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/ |
| 7 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/cp2k/ | 7 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/cp2k/ |
| 8 | -rw-r--r--···0·root·········(0)·root·········(0)·····1496·2018-12-14·19:30:33.000000·./usr/share/doc/cp2k/TODO.Debian | 8 | -rw-r--r--···0·root·········(0)·root·········(0)·····1496·2018-12-14·19:30:33.000000·./usr/share/doc/cp2k/TODO.Debian |
| 9 | -rw-r--r--···0·root·········(0)·root·········(0)·····8076·2021-03-23·08:02:52.000000·./usr/share/doc/cp2k/changelog.Debian.gz | 9 | -rw-r--r--···0·root·········(0)·root·········(0)·····8076·2021-03-23·08:02:52.000000·./usr/share/doc/cp2k/changelog.Debian.gz |
| 10 | -rw-r--r--···0·root·········(0)·root·········(0)·····4325·2018-12-14·19:30:33.000000·./usr/share/doc/cp2k/copyright | 10 | -rw-r--r--···0·root·········(0)·root·········(0)·····4325·2018-12-14·19:30:33.000000·./usr/share/doc/cp2k/copyright |
| 11 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/cp2k/examples/ | 11 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/cp2k/examples/ |
| Offset 1, 11 lines modified | Offset 1, 11 lines modified | ||
| 1 | Disassembly·of·section·.fini: | 1 | Disassembly·of·section·.fini: |
| 2 | 0000000001c2 | 2 | 0000000001c25af4·<.fini>: |
| 3 | _fini(): | 3 | _fini(): |
| 4 | » stp» x29,·x30,·[sp,·#-16]! | 4 | » stp» x29,·x30,·[sp,·#-16]! |
| 5 | » mov» x29,·sp | 5 | » mov» x29,·sp |
| 6 | » ldp» x29,·x30,·[sp],·#16 | 6 | » ldp» x29,·x30,·[sp],·#16 |
| 7 | » ret | 7 | » ret |
| Offset 1, 4 lines modified | Offset 1, 4 lines modified | ||
| 1 | Hex·dump·of·section·'.init_array': | 1 | Hex·dump·of·section·'.init_array': |
| 2 | ··0x020 | 2 | ··0x020df7e0·a07d0200·00000000·707c0200·00000000·.}......p|...... |
| Offset 1, 4 lines modified | Offset 1, 4 lines modified | ||
| 1 | Hex·dump·of·section·'.fini_array': | 1 | Hex·dump·of·section·'.fini_array': |
| 2 | ··0x020 | 2 | ··0x020df7f0·507d0200·00000000···················P}...... |
| Offset 1, 3 lines modified | Offset 1, 3 lines modified | ||
| 1 | -rw-r--r--···0········0········0········4·2021-03-23·08:02:52.000000·debian-binary | 1 | -rw-r--r--···0········0········0········4·2021-03-23·08:02:52.000000·debian-binary |
| 2 | -rw-r--r--···0········0········0······524·2021-03-23·08:02:52.000000·control.tar.xz | 2 | -rw-r--r--···0········0········0······524·2021-03-23·08:02:52.000000·control.tar.xz |
| 3 | -rw-r--r--···0········0········0·3612 | 3 | -rw-r--r--···0········0········0·36127524·2021-03-23·08:02:52.000000·data.tar.xz |
| Offset 1, 12 lines modified | Offset 1, 12 lines modified | ||
| 1 | Package:·cp2k-dbgsym | 1 | Package:·cp2k-dbgsym |
| 2 | Source:·cp2k | 2 | Source:·cp2k |
| 3 | Version:·8.1-9 | 3 | Version:·8.1-9 |
| 4 | Auto-Built-Package:·debug-symbols | 4 | Auto-Built-Package:·debug-symbols |
| 5 | Architecture:·arm64 | 5 | Architecture:·arm64 |
| 6 | Maintainer:·Debichem·Team·<debichem-devel@lists.alioth.debian.org> | 6 | Maintainer:·Debichem·Team·<debichem-devel@lists.alioth.debian.org> |
| 7 | Installed-Size:·3687 | 7 | Installed-Size:·36876 |
| 8 | Depends:·cp2k·(=·8.1-9) | 8 | Depends:·cp2k·(=·8.1-9) |
| 9 | Section:·debug | 9 | Section:·debug |
| 10 | Priority:·optional | 10 | Priority:·optional |
| 11 | Description:·debug·symbols·for·cp2k | 11 | Description:·debug·symbols·for·cp2k |
| 12 | Build-Ids:·d | 12 | Build-Ids:·d7e4ff5bcd0e1bcb98a2e44c3666a16ab96fcf6e |
| Offset 1, 10 lines modified | Offset 1, 10 lines modified | ||
| 1 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./ | 1 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./ |
| 2 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/ | 2 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/ |
| 3 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/lib/ | 3 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/lib/ |
| 4 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/lib/debug/ | 4 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/lib/debug/ |
| 5 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/lib/debug/.build-id/ | 5 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/lib/debug/.build-id/ |
| 6 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/lib/debug/.build-id/d | 6 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/lib/debug/.build-id/d7/ |
| 7 | -rw-r--r--···0·root·········(0)·root·········(0)·37750 | 7 | -rw-r--r--···0·root·········(0)·root·········(0)·37750784·2021-03-23·08:02:52.000000·./usr/lib/debug/.build-id/d7/e4ff5bcd0e1bcb98a2e44c3666a16ab96fcf6e.debug |
| 8 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/ | 8 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/ |
| 9 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/ | 9 | drwxr-xr-x···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/ |
| 10 | lrwxrwxrwx···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/cp2k-dbgsym·->·cp2k | 10 | lrwxrwxrwx···0·root·········(0)·root·········(0)········0·2021-03-23·08:02:52.000000·./usr/share/doc/cp2k-dbgsym·->·cp2k |
| Offset 1, 7 lines modified | Offset 1, 7 lines modified | ||
| 1 | Disassembly·of·section·.fini: | 1 | Disassembly·of·section·.fini: |
| 2 | 0000000001c2 | 2 | 0000000001c25af4·<_fini>: |
| 3 | » ... | 3 | » ... |