https://vasp.at/wiki/index.php?action=history&feed=atom&title=ELPH_PREPARE 2026-04-14T21:37:41Z Revision history for this page on the wiki MediaWiki 1.43.8 https://vasp.at/wiki/index.php?title=ELPH_PREPARE&diff=32888&oldid=prev 2025-10-24T08:09:34Z

<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 08:09, 24 October 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l9">Line 9:</td> <td colspan="2" class="diff-lineno">Line 9:</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 order to calculate electron-phonon interactions, one must first [[Electron-phonon potential from supercells|perform finite-difference calculations in the supercell]] and generate the {{FILE|phelel_params.hdf5}} file.</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 order to calculate electron-phonon interactions, one must first [[Electron-phonon potential from supercells|perform finite-difference calculations in the supercell]] and generate the {{FILE|phelel_params.hdf5}} file.</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>To do this using [https://github.com/phonopy/phelel phelel], it is necessary to provide additional supercell information to phelel.</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>To do this using [https://github.com/phonopy/phelel phelel], it is necessary to provide additional supercell information to phelel.</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>This is accomplished by setting {{<del style="font-weight: bold; text-decoration: none;">TAGO</del>|ELPH_PREPARE|True}} in each involved supercell calculation.</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>This is accomplished by setting {{<ins style="font-weight: bold; text-decoration: none;">TAG</ins>|ELPH_PREPARE|True}} in each involved supercell calculation.</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>Afterwards, phelel can be used to calculate the required derivatives and produce the {{FILE|phelel_params.hdf5}} file.</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>Afterwards, phelel can be used to calculate the required derivatives and produce the {{FILE|phelel_params.hdf5}} file.</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>For further information on this workflow, please consult the online documentation of [https://github.com/phonopy/phelel phelel].</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>For further information on this workflow, please consult the online documentation of [https://github.com/phonopy/phelel phelel].</div></td></tr> <!-- diff cache key mediawiki-vw:diff:1.41:old-27915:rev-32888:php=table --> </table>

Singraber https://vasp.at/wiki/index.php?title=ELPH_PREPARE&diff=27915&oldid=prev 2025-01-17T14:09:33Z

<p>Add availability notice</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 14:09, 17 January 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3">Line 3:</td> <td colspan="2" class="diff-lineno">Line 3:</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>Description: Writes the potential, the force-constants and other information related to electron-phonon interactions to the {{FILE|vaspout.h5}} file.</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>Description: Writes the potential, the force-constants and other information related to electron-phonon interactions to the {{FILE|vaspout.h5}} file.</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;">{{Available|6.5.0}}</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> <!-- diff cache key mediawiki-vw:diff:1.41:old-27786:rev-27915:php=table --> </table>

Mani https://vasp.at/wiki/index.php?title=ELPH_PREPARE&diff=27786&oldid=prev 2024-12-19T16:06:29Z

<p>Create page</p> <p><b>New page</b></p><div>{{DISPLAYTITLE:ELPH_PREPARE}}<br /> {{TAGDEF|ELPH_PREPARE|[logical]|.FALSE.}}<br /> <br /> Description: Writes the potential, the force-constants and other information related to electron-phonon interactions to the {{FILE|vaspout.h5}} file.<br /> <br /> ----<br /> <br /> In order to calculate electron-phonon interactions, one must first [[Electron-phonon potential from supercells|perform finite-difference calculations in the supercell]] and generate the {{FILE|phelel_params.hdf5}} file.<br /> To do this using [https://github.com/phonopy/phelel phelel], it is necessary to provide additional supercell information to phelel.<br /> This is accomplished by setting {{TAGO|ELPH_PREPARE|True}} in each involved supercell calculation.<br /> Afterwards, phelel can be used to calculate the required derivatives and produce the {{FILE|phelel_params.hdf5}} file.<br /> For further information on this workflow, please consult the online documentation of [https://github.com/phonopy/phelel phelel].<br /> <br /> ==Related tags and articles==<br /> * [[Electron-phonon potential from supercells]]<br /> * {{FILE|phelel_params.hdf5}}<br /> <br /> [[Category:INCAR tag]][[Category:Electron-phonon_interactions]]</div>

Mani