https://beta.vasp.at/wiki/index.php?action=history&feed=atom&title=Known_issues
Known issues - Revision history
2026-04-21T18:58:33Z
Revision history for this page on the wiki
MediaWiki 1.43.8
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=31056&oldid=prev
Liebetreu at 09:41, 13 April 2026
2026-04-13T09:41:56Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 09:41, 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><span style="background-color:var(--vcyan-bg); color:black">Resolved</span></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><span style="background-color:var(--vcyan-bg); color:black">Resolved</span></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><span style="background-color:<del style="font-weight: bold; text-decoration: none;">#BBCCF5</del>; color:black">Planned</span></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><span style="background-color:<ins style="font-weight: bold; text-decoration: none;">var(--vblue-bg)</ins>; color:black">Planned</span></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><span style="background-color:<del style="font-weight: bold; text-decoration: none;">#E7E7E7</del>; color:black">Obsolete</span></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><span style="background-color:<ins style="font-weight: bold; text-decoration: none;">var(--vgrey-bg)</ins>; color:black">Obsolete</span></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>{| class="sortable wikitable"</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>{| class="sortable wikitable"</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;">#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>
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Liebetreu
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=31055&oldid=prev
Liebetreu at 09:40, 13 April 2026
2026-04-13T09:40:37Z
<p></p>
<a href="https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=31055&oldid=31054">Show changes</a>
Liebetreu
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=31054&oldid=prev
Liebetreu at 09:35, 13 April 2026
2026-04-13T09:35:45Z
<p></p>
<a href="https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=31054&oldid=30964">Show changes</a>
Liebetreu
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=30964&oldid=prev
Miranda.henrique at 15:24, 20 June 2025
2025-06-20T15:24:42Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 15:24, 20 June 2025</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"></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" |6.4.3||2025-05-05||<div id="<del style="font-weight: bold; text-decoration: none;">KnownIssue45</del>" style="display:inline;"></div></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" |6.4.3||2025-05-05||<div id="<ins style="font-weight: bold; text-decoration: none;">KnownIssue47</ins>" style="display:inline;"></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>'''Total energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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>'''Total energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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"></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>|-</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" |6.5.0||2025-04-09||<div id="<del style="font-weight: bold; text-decoration: none;">KnownIssue44</del>" style="display:inline;"></div></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><ins style="font-weight: bold; text-decoration: none;">| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" | 6.3.0 ||2025-04-09||<div id="KnownIssue46" style="display:inline;"></div></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;">'''Missing KPOINTS file causes HDF5 error''' VASP versions supporting {{FILE|QPOINTS}} or {{FILE|KPOINTS_OPT}} may encounter an internal HDF5 error <code>internal error in: vhdf5.F at line: 129 HDF5 call in vhdf5.F:129 produced error: 2</code> when attempting to write a {{FILE|KPOINTS}} file to HDF5 when none is present. This is due to a routine trying to dump a non-existent {{FILE|KPOINTS}} file. The error typically points to a line like <code>VH5_CHECK(vh5_dump_original_to_h5(ih5outoriginalgroup_id, subgrp_kpoints, "KPOINTS"))</code>. Two possible solutions are:</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;">* Provide a {{FILE|KPOINTS}} file for your calculation.</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;">* Comment out the problematic line in the VASP source code (e.g., `vh5_dump_original_to_h5` call related to {{FILE|KPOINTS}}).</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> </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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.5.0||2025-04-09||<div id="<ins style="font-weight: bold; text-decoration: none;">KnownIssue45</ins>" style="display:inline;"></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>'''PROCAR_OPT file is broken''': This bug was itroduced during the implememtation of support for NCORE/=1 when computing states for the '''k''' points in {{FILE|KPOINTS_OPT}}. </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>'''PROCAR_OPT file is broken''': This bug was itroduced during the implememtation of support for NCORE/=1 when computing states for the '''k''' points in {{FILE|KPOINTS_OPT}}. </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>
</table>
Miranda.henrique
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=30705&oldid=prev
Huebsch at 11:57, 6 May 2025
2025-05-06T11:57:59Z
<p></p>
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<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 11:57, 6 May 2025</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l15">Line 15:</td>
<td colspan="2" class="diff-lineno">Line 15:</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>'''Total energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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>'''Total energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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>----<del style="font-weight: bold; text-decoration: none;">!</del>></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>----></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"></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:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.5.0||2025-04-09||<div id="KnownIssue44" style="display:inline;"></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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.5.0||2025-04-09||<div id="KnownIssue44" style="display:inline;"></div></div></td></tr>
</table>
Huebsch
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=30704&oldid=prev
Huebsch at 08:59, 6 May 2025
2025-05-06T08:59:18Z
<p></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 08:59, 6 May 2025</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l10">Line 10:</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"></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" 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> </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><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>|-</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:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.4.3||2025-05-05||<div id="KnownIssue45" style="display:inline;"></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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.4.3||2025-05-05||<div id="KnownIssue45" style="display:inline;"></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>'''Total energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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>'''Total energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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> </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><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>|-</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:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.5.0||2025-04-09||<div id="KnownIssue44" style="display:inline;"></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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.5.0||2025-04-09||<div id="KnownIssue44" style="display:inline;"></div></div></td></tr>
</table>
Huebsch
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=30703&oldid=prev
Huebsch: Undo revision 30702 by Huebsch (talk)
2025-05-06T08:50:53Z
<p>Undo revision 30702 by <a href="/wiki/Special:Contributions/Huebsch" title="Special:Contributions/Huebsch">Huebsch</a> (<a href="/wiki/index.php?title=User_talk:Huebsch&action=edit&redlink=1" class="new" title="User talk:Huebsch (page does not exist)">talk</a>)</p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<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 08:50, 6 May 2025</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l13">Line 13:</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"></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:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.4.3||2025-05-05||<div id="KnownIssue45" style="display:inline;"></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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.4.3||2025-05-05||<div id="KnownIssue45" style="display:inline;"></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>'''<del style="font-weight: bold; text-decoration: none;">For the {{TAG|XC}} tag the total </del>energy of DFT+U <del style="font-weight: bold; text-decoration: none;">is wrong</del>''': A not yet identified bug leads to a false total energy for DFT+U calculations <del style="font-weight: bold; text-decoration: none;">when using {{TAG|XC}} tag instead of {{TAG|GGA}} </del>such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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>'''<ins style="font-weight: bold; text-decoration: none;">Total </ins>energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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"></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>
Huebsch
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=30702&oldid=prev
Huebsch at 08:44, 6 May 2025
2025-05-06T08:44:49Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<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 08:44, 6 May 2025</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l13">Line 13:</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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.4.3||2025-05-05||<div id="KnownIssue45" style="display:inline;"></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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.4.3||2025-05-05||<div id="KnownIssue45" style="display:inline;"></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>'''<del style="font-weight: bold; text-decoration: none;">Total </del>energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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>'''<ins style="font-weight: bold; text-decoration: none;">For the {{TAG|XC}} tag the total </ins>energy of DFT+U <ins style="font-weight: bold; text-decoration: none;">is wrong</ins>''': A not yet identified bug leads to a false total energy for DFT+U calculations <ins style="font-weight: bold; text-decoration: none;">when using {{TAG|XC}} tag instead of {{TAG|GGA}} </ins>such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</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"></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>
Huebsch
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=30701&oldid=prev
Huebsch at 08:30, 6 May 2025
2025-05-06T08:30:31Z
<p></p>
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<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 08:30, 6 May 2025</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l10">Line 10:</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>! 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>
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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" |6.4.3||2025-05-05||<div id="KnownIssue45" style="display:inline;"></div></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;">'''Total energy of DFT+U''': A not yet identified bug leads to a false total energy for DFT+U calculations such that the equation of state fit does not yield the typical linear dependence of the lattice constant on the value of the on-site Coulomb interaction U.</ins></div></td></tr>
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Huebsch
https://beta.vasp.at/wiki/index.php?title=Known_issues&diff=30681&oldid=prev
Miranda.henrique at 13:05, 2 May 2025
2025-05-02T13:05:55Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:05, 2 May 2025</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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.5.0||2025-04-09||<div id="KnownIssue44" style="display:inline;"></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>| style="background-color:#F1B3BA; color:black" | Open || style="background-color:#F1B3BA; color:black" |6.5.0||2025-04-09||<div id="KnownIssue44" style="display:inline;"></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>'''<del style="font-weight: bold; text-decoration: none;">LOCPROJ_OPT </del>file is broken''': This bug was itroduced during the implememtation of support for NCORE/=1 when computing states for the '''k''' points in {{FILE|KPOINTS_OPT}}. </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>'''<ins style="font-weight: bold; text-decoration: none;">PROCAR_OPT </ins>file is broken''': This bug was itroduced during the implememtation of support for NCORE/=1 when computing states for the '''k''' points in {{FILE|KPOINTS_OPT}}. </div></td></tr>
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Miranda.henrique