https://vasp.at/wiki/index.php?action=history&feed=atom&title=Known_issues
Known issues - Revision history
2026-04-21T19:02:53Z
Revision history for this page on the wiki
MediaWiki 1.43.8
https://vasp.at/wiki/index.php?title=Known_issues&diff=35777&oldid=prev
Liebetreu at 09:56, 14 April 2026
2026-04-14T09:56:33Z
<p></p>
<a href="https://vasp.at/wiki/index.php?title=Known_issues&diff=35777&oldid=35751">Show changes</a>
Liebetreu
https://vasp.at/wiki/index.php?title=Known_issues&diff=35751&oldid=prev
Liebetreu at 14:16, 13 April 2026
2026-04-13T14:16:33Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:16, 13 April 2026</td>
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<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>|style = "background:<del style="font-weight: bold; text-decoration: none;">#9AB7FE</del>"|6.4. ||style = "background:<del style="font-weight: bold; text-decoration: none;">#EAAEB2</del>"|6.2.0||2022-05-11||</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>|style = "background:<ins style="font-weight: bold; text-decoration: none;">var(--vblue-bg)</ins>"|6.4. ||style = "background:<ins style="font-weight: bold; text-decoration: none;">var(--vred-bg)</ins>"|6.2.0||2022-05-11||</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>'''ELF is POTCAR dependent''':</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>'''ELF is POTCAR dependent''':</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>The electronic localisation function (ELF) is only implemented on the plane-wave grid. In practice, this leads to a strong PAW potential dependence which can be tested by comparing the POTCAR files recommended for GW and GGA.</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>The electronic localisation function (ELF) is only implemented on the plane-wave grid. In practice, this leads to a strong PAW potential dependence which can be tested by comparing the POTCAR files recommended for GW and GGA.</div></td></tr>
</table>
Liebetreu
https://vasp.at/wiki/index.php?title=Known_issues&diff=35750&oldid=prev
Liebetreu at 14:13, 13 April 2026
2026-04-13T14:13:59Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:13, 13 April 2026</td>
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<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>| style="background-color:<del style="font-weight: bold; text-decoration: none;">#E7E7E7</del>; color:black" | PBE.64 || style="background-color:<del style="font-weight: bold; text-decoration: none;">#E7E7E7</del>; color:black" | - ||2024-10-25||</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>| style="background-color:<ins style="font-weight: bold; text-decoration: none;">var(--vgrey-bg)</ins>; color:black" | PBE.64 || style="background-color:<ins style="font-weight: bold; text-decoration: none;">var(--vgrey-bg)</ins>; color:black" | - ||2024-10-25||</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>'''Date in Nd POTCAR of release PBE.64 should be 25 May 2022 (not 2002)''':</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>'''Date in Nd POTCAR of release PBE.64 should be 25 May 2022 (not 2002)''':</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>There is a typo in the first line of the Nd POTCAR for the PBE version 64 release. It reads "PAW_PBE Nd 25May2002" instead of "PAW_PBE Nd 25May2022".</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>There is a typo in the first line of the Nd POTCAR for the PBE version 64 release. It reads "PAW_PBE Nd 25May2002" instead of "PAW_PBE Nd 25May2022".</div></td></tr>
</table>
Liebetreu
https://vasp.at/wiki/index.php?title=Known_issues&diff=35749&oldid=prev
Liebetreu at 14:13, 13 April 2026
2026-04-13T14:13:06Z
<p></p>
<a href="https://vasp.at/wiki/index.php?title=Known_issues&diff=35749&oldid=35748">Show changes</a>
Liebetreu
https://vasp.at/wiki/index.php?title=Known_issues&diff=35748&oldid=prev
Liebetreu at 14:09, 13 April 2026
2026-04-13T14:09:17Z
<p></p>
<a href="https://vasp.at/wiki/index.php?title=Known_issues&diff=35748&oldid=35714">Show changes</a>
Liebetreu
https://vasp.at/wiki/index.php?title=Known_issues&diff=35714&oldid=prev
Hampel at 08:50, 13 April 2026
2026-04-13T08:50:55Z
<p></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 08:50, 13 April 2026</td>
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<tr><td colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;">| style="background-color:#F1B3BA; color:black" |Open|| style="background-color:#F1B3BA; color:black" |6.6.0||2026-03-25||<div id="KnownIssue70" </ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;">style="display:inline;"></div> '''OMP GPU offloading on AMD requires GPU pinning''' Using more than one GPU, i.e. more than one MPI rank, for the OMP GPU enabled version on AMD/cray machines may lead to memory faults. Each MPI rank must only see its own GPU via <code>ROCR_VISIBLE_DEVICES</code> currently. See [https://vasp.at/forum/viewtopic.php?t=20608 this forum post] for more details.</ins></div></td></tr>
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<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>| style="background-color:#<del style="font-weight: bold; text-decoration: none;">C4F5F1</del>; color:black" |<del style="font-weight: bold; text-decoration: none;">6.6.0</del>|| style="background-color:#F1B3BA; color:black" |6.1.0||2026-02-20||<div id="KnownIssue66" </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>| style="background-color:#<ins style="font-weight: bold; text-decoration: none;">F1B3BA</ins>; color:black" |<ins style="font-weight: bold; text-decoration: none;">Open</ins>|| style="background-color:#F1B3BA; color:black" |6.1.0||2026-02-20||<div id="KnownIssue66" </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>style="display:inline;"></div> '''KPAR>1 SCF hang/deadlock: inconsistent convergence/abort decision across MPI ranks''' When running with KPAR>1 the SCF break logic (testBreakCondition()) can make different abort decisions on different KPAR groups very rarely, which can lead to divergent control flow and MPI deadlocks/hangs.</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>style="display:inline;"></div> '''KPAR>1 SCF hang/deadlock: inconsistent convergence/abort decision across MPI ranks''' When running with KPAR>1 the SCF break logic (testBreakCondition()) can make different abort decisions on different KPAR groups very rarely, which can lead to divergent control flow and MPI deadlocks/hangs.</div></td></tr>
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</table>
Hampel
https://vasp.at/wiki/index.php?title=Known_issues&diff=35567&oldid=prev
Mani at 13:17, 25 March 2026
2026-03-25T13:17:35Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:17, 25 March 2026</td>
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<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>| style="background-color:#F1B3BA; color:black" |Open|| style="background-color:#F1B3BA; color:black" |6.<del style="font-weight: bold; text-decoration: none;">5</del>.0||2026-<del style="font-weight: bold; text-decoration: none;">02</del>-<del style="font-weight: bold; text-decoration: none;">20</del>||<div id="KnownIssue69" </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>| style="background-color:#F1B3BA; color:black" |Open|| style="background-color:#F1B3BA; color:black" |6.<ins style="font-weight: bold; text-decoration: none;">6</ins>.0||2026-<ins style="font-weight: bold; text-decoration: none;">03</ins>-<ins style="font-weight: bold; text-decoration: none;">25</ins>||<div id="KnownIssue69" </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>style="display:inline;"></div> '''Partial DOS not computed correctly for {{TAG|ISPIN|2}} and {{FILE|KPOINTS_OPT}}:''' When {{FILE|KPOINTS_OPT}} is used in combination with {{TAG|ISPIN|2}} and {{TAG|LORBIT|11|op=>=}}, then the second spin channel of the partial density of states is not written to the {{FILE|vaspout.h5}}.</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>style="display:inline;"></div> '''Partial DOS not computed correctly for {{TAG|ISPIN|2}} and {{FILE|KPOINTS_OPT}}:''' When {{FILE|KPOINTS_OPT}} is used in combination with {{TAG|ISPIN|2}} and {{TAG|LORBIT|11|op=>=}}, then the second spin channel of the partial density of states is not written to the {{FILE|vaspout.h5}}.</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;"><br></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;"><br></td></tr>
</table>
Mani
https://vasp.at/wiki/index.php?title=Known_issues&diff=35566&oldid=prev
Mani at 13:17, 25 March 2026
2026-03-25T13:17:16Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
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<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 13:17, 25 March 2026</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l10">Line 10:</td>
<td colspan="2" class="diff-lineno">Line 10:</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>! style=width:5em | Version fixed !! style="text-align:center;"| Version first noticed !! Date !! Description</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>! style=width:5em | Version fixed !! style="text-align:center;"| Version first noticed !! Date !! Description</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 colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;">|-</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;">| style="background-color:#F1B3BA; color:black" |Open|| style="background-color:#F1B3BA; color:black" |6.5.0||2026-02-20||<div id="KnownIssue69" </ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;">style="display:inline;"></div> '''Partial DOS not computed correctly for {{TAG|ISPIN|2}} and {{FILE|KPOINTS_OPT}}:''' When {{FILE|KPOINTS_OPT}} is used in combination with {{TAG|ISPIN|2}} and {{TAG|LORBIT|11|op=>=}}, then the second spin channel of the partial density of states is not written to the {{FILE|vaspout.h5}}.</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;"><br></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;"><br></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>
</table>
Mani
https://vasp.at/wiki/index.php?title=Known_issues&diff=35552&oldid=prev
Miranda.henrique at 08:08, 25 March 2026
2026-03-25T08:08:22Z
<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 08:08, 25 March 2026</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l10">Line 10:</td>
<td colspan="2" class="diff-lineno">Line 10:</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>! style=width:5em | Version fixed !! style="text-align:center;"| Version first noticed !! Date !! Description</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>! style=width:5em | Version fixed !! style="text-align:center;"| Version first noticed !! Date !! Description</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 colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;">|-</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;">| style="background-color:#F1B3BA; color:black" |Open|| style="background-color:#F1B3BA; color:black" |6.5.0||2026-02-20||<div id="KnownIssue68" </ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></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><ins style="font-weight: bold; text-decoration: none;">style="display:inline;"></div> '''MPI tag overflow for two-sided k-point communication in electron-phonon''' The two-sided communication option {{TAG|ELPH_WF_COMM_OPT|0}} for many k-points can lead to an overflow of the MPI_TAG_UB tag. To avoid this issue, try using {{TAG|ELPH_WF_COMM_OPT|1}} and if that does not work {{TAG|ELPH_WF_REDISTRIBUTE|.FALSE.}}.</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;"><br></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;"><br></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"></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>| style="background-color:#C4F5F1; color:black" |6.6.0|| style="background-color:#F1B3BA; color:black" |6.1.0||2026-02-20||<div id="KnownIssue67" </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>| style="background-color:#C4F5F1; color:black" |6.6.0|| style="background-color:#F1B3BA; color:black" |6.1.0||2026-02-20||<div id="KnownIssue67" </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>style="display:inline;"></div> '''DFT+U double counting error for RPA forces''' </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>style="display:inline;"></div> '''DFT+U double counting error for RPA forces''' Using {{TAG|LDAU}} in combination with {{TAG|LRPAFORCE|.TRUE.}} introduces a double-counting error in the total energy. As a result, structures relaxed with RPA forces and a +U correction do not correspond to a minimum of the RPA total energy.</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>Using {{TAG|LDAU}} in combination with {{TAG|LRPAFORCE|.TRUE.}} introduces a double-counting error</div></td><td colspan="2" class="diff-side-added"></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>in the total energy. As a result, structures relaxed with RPA forces and a +U correction do not</div></td><td colspan="2" class="diff-side-added"></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>correspond to a minimum of the RPA total energy.</div></td><td colspan="2" class="diff-side-added"></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;"><br></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;"><br></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>
</table>
Miranda.henrique
https://vasp.at/wiki/index.php?title=Known_issues&diff=34942&oldid=prev
Kaltakm at 15:23, 17 March 2026
2026-03-17T15:23:21Z
<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 15:23, 17 March 2026</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l14">Line 14:</td>
<td colspan="2" class="diff-lineno">Line 14:</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>| style="background-color:#C4F5F1; color:black" |6.6.0|| style="background-color:#F1B3BA; color:black" |6.1.0||2026-02-20||<div id="KnownIssue67" </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>| style="background-color:#C4F5F1; color:black" |6.6.0|| style="background-color:#F1B3BA; color:black" |6.1.0||2026-02-20||<div id="KnownIssue67" </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>style="display:inline;"></div> '''DFT+U double counting error for RPA forces''' </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>style="display:inline;"></div> '''DFT+U double counting error for RPA forces''' </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>Using {{TAG|LDAU}} in combination with <del style="font-weight: bold; text-decoration: none;">[https://vasp.at/wiki/</del>LRPAFORCE | <del style="font-weight: bold; text-decoration: none;">RPA force calculations] </del>introduces a double-counting error</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>Using {{TAG|LDAU}} in combination with <ins style="font-weight: bold; text-decoration: none;">{{TAG|</ins>LRPAFORCE|<ins style="font-weight: bold; text-decoration: none;">.TRUE.}} </ins>introduces a double-counting error</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>in the total energy. As a result, structures relaxed with RPA forces and a +U correction do not</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>in the total energy. As a result, structures relaxed with RPA forces and a +U correction do not</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>correspond to a minimum of the RPA total energy.</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>correspond to a minimum of the RPA total energy.</div></td></tr>
</table>
Kaltakm