https://vasp.at/wiki/index.php?action=history&feed=atom&title=How_to_handle_imaginary_phonon_modes 2026-05-09T23:28:54Z Revision history for this page on the wiki MediaWiki 1.43.8 https://vasp.at/wiki/index.php?title=How_to_handle_imaginary_phonon_modes&diff=36044&oldid=prev 2026-05-08T15:08:59Z

<p>Fix TAG template formatting in code blocks ({{TAG|X}} = Y, not {{TAG|X|Y}}); escape = in NB box; add backlinks (via VASP Copilot skill sync)</p> <a href="https://vasp.at/wiki/index.php?title=How_to_handle_imaginary_phonon_modes&amp;diff=36044&amp;oldid=36043">Show changes</a>

Schlipf https://vasp.at/wiki/index.php?title=How_to_handle_imaginary_phonon_modes&diff=36043&oldid=prev 2026-05-08T12:02:22Z

<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 12:02, 8 May 2026</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l12">Line 12:</td> <td colspan="2" class="diff-lineno">Line 12:</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|NFREE|2}}        ! central differences (±POTIM)</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|NFREE|2}}        ! central differences (±POTIM)</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|POTIM|0.015}}    ! displacement amplitude (Å)</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|POTIM|0.015}}    ! displacement amplitude (Å)</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|PREC}} <del style="font-weight: bold; text-decoration: none;">= Accurate</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>  {{TAG|PREC<ins style="font-weight: bold; text-decoration: none;">|Accurate</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|EDIFF|1E-8}}      ! tight convergence for reliable 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>  {{TAG|EDIFF|1E-8}}      ! tight convergence for reliable forces</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|NSW|1}}</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|NSW|1}}</div></td></tr> <!-- diff cache key mediawiki-vw:diff:1.41:old-36042:rev-36043:php=table --> </table>

Schlipf https://vasp.at/wiki/index.php?title=How_to_handle_imaginary_phonon_modes&diff=36042&oldid=prev 2026-05-08T12:00:41Z

<p>Add How-To: identifying and resolving imaginary (soft) phonon modes — covers mode detection, q-point mapping, supercell selection, IRC path, frozen-phonon scan, and relaxation (via VASP Copilot skill sync)</p> <a href="https://vasp.at/wiki/index.php?title=How_to_handle_imaginary_phonon_modes&amp;diff=36042&amp;oldid=36041">Show changes</a>

Schlipf https://vasp.at/wiki/index.php?title=How_to_handle_imaginary_phonon_modes&diff=36041&oldid=prev 2026-05-08T11:58:45Z

<p>Created page with &quot;_&quot;</p> <p><b>New page</b></p><div>_</div>

Schlipf