https://vasp.at/wiki/index.php?action=history&feed=atom&title=LALL_IN_ONE 2026-04-12T13:52:34Z Revision history for this page on the wiki MediaWiki 1.40.1 https://vasp.at/wiki/index.php?title=LALL_IN_ONE&diff=24254&oldid=prev 2024-02-21T06:29:36Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 06:29, 21 February 2024</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l18">Line 18:</td> <td colspan="2" class="diff-lineno">Line 18:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|ALGO}},  </div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|ALGO}},  </div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|NBANDS}}</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|NBANDS}}<ins style="font-weight: bold; text-decoration: none;">,</ins></div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|NBANDSEXACT}}</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|NBANDSEXACT}}<ins style="font-weight: bold; text-decoration: none;">,</ins></div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|NBANDS_WAVE}}</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|NBANDS_WAVE}}<ins style="font-weight: bold; text-decoration: none;">,</ins></div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|IALL_IN_ONE}}</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|IALL_IN_ONE}}</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:INCAR tag]][[Category:Many-body perturbation theory]] [[Category:GW]][[Category:ACFDT<del style="font-weight: bold; text-decoration: none;">]][[Category:VASP6</del>]][[Category:Low-scaling GW and RPA]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:INCAR tag]][[Category:Many-body perturbation theory]] [[Category:GW]][[Category:ACFDT]][[Category:Low-scaling GW and RPA]]</div></td></tr> <!-- diff cache key mediawiki-vw:diff::1.12:old-19253:rev-24254 --> </table>

Huebsch https://vasp.at/wiki/index.php?title=LALL_IN_ONE&diff=19253&oldid=prev 2022-11-23T14:44:03Z

<p>Created page with &quot;{{TAGDEF|LALL_IN_ONE|.FALSE. {{!}} .TRUE.}} {{DEF|LALL_IN_ONE |.FALSE.|for {{TAG|NBANDS}}&gt;0 |.TRUE.|for {{TAG|NBANDS}}&lt;0 }} Description: {{TAG|LALL_IN_ONE}}=.TRUE. enables th...&quot;</p> <p><b>New page</b></p><div>{{TAGDEF|LALL_IN_ONE|.FALSE. {{!}} .TRUE.}}<br /> {{DEF|LALL_IN_ONE<br /> |.FALSE.|for {{TAG|NBANDS}}&gt;0<br /> |.TRUE.|for {{TAG|NBANDS}}&lt;0<br /> }}<br /> <br /> Description: {{TAG|LALL_IN_ONE}}=.TRUE. enables the all-in-one mode for [[Many-body_perturbation_theory|many-body perturbation theory]] calculations,<br /> i.e., {{TAG|ALGO}}=[[ACFDT/RPA_calculations|ACFDT[R]]], [[Practical_guide_to_GW_calculations|[EV]GW0[R]]], [[Practical_guide_to_GW_calculations#Fully_self-consistent_GW_caluclations:_GWR|GWR]]. <br /> {{NB|mind|available as of VASP.6.4.0}}<br /> ----<br /> In the all-in-one mode, VASP automatically performs the necessary DFT steps prior to the many-body perturbation theory (MBPT) calculation, i.e. a DFT calculation with {{TAG|NBANDS}}, followed by an exact diagonalization of the Kohn-Sham Hamiltonian with {{TAG|NBANDSEXACT}} bands. <br /> Note, {{TAG|NBANDSEXACT}} is set by default to the maximum number of plane-waves given by the chosen energy cutoff for the orbitals {{TAG|ENCUT}}. <br /> In the all-in-one mode, the actual GW/RPA calculation is also performed with {{TAG|NBANDSEXACT}} bands. <br /> If {{TAG|NBANDS_WAVE}} is not set, all orbitals are written to {{FILE|WAVECAR}}, which potentially becomes huge in file size.<br /> {{NB|tip|The {{TAG|NBANDS_WAVE}} tag can be used to limit the number of bands written to {{FILE|WAVECAR}} if {{TAG|LALL_IN_ONE}}{{=}}.TRUE.|:}}<br /> <br /> The all-in-one mode is automatically enabled for {{TAG|ALGO}}=[EV]GW[0]R, RPA[R],ACFDT[R] if {{TAG|NBANDS}} is not set.<br /> == Related tags and articles ==<br /> {{TAG|ALGO}}, <br /> {{TAG|NBANDS}}<br /> {{TAG|NBANDSEXACT}}<br /> {{TAG|NBANDS_WAVE}}<br /> {{TAG|IALL_IN_ONE}}<br /> ----<br /> [[Category:INCAR tag]][[Category:Many-body perturbation theory]] [[Category:GW]][[Category:ACFDT]][[Category:VASP6]][[Category:Low-scaling GW and RPA]]</div>

Kaltakm