EDIFF - Revision history

https://vasp.at/wiki/index.php?action=history&feed=atom&title=EDIFF EDIFF - Revision history 2026-04-04T03:03:30Z Revision history for this page on the wiki MediaWiki 1.40.1 https://vasp.at/wiki/index.php?title=EDIFF&diff=32792&oldid=prev Singraber at 07:28, 24 October 2025 2025-10-24T07:28:34Z

<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 07:28, 24 October 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td> <td colspan="2" class="diff-lineno">Line 6:</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>In most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using {{TAG|METAGGA}} functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is likely the best compromise.</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 most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using {{TAG|METAGGA}} functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is likely the best compromise.</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>{{NB|tip|You can get information at each electronic step using {{<del style="font-weight: bold; text-decoration: none;">TAGO</del>|NWRITE|2,3}}.}}</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>{{NB|tip|You can get information at each electronic step using {{<ins style="font-weight: bold; text-decoration: none;">TAG</ins>|NWRITE|2,3}}.}}</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>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr>  </table>

Singraber https://vasp.at/wiki/index.php?title=EDIFF&diff=32479&oldid=prev Csheldon at 11:49, 20 October 2025 2025-10-20T11:49:06Z

<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 11:49, 20 October 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td> <td colspan="2" class="diff-lineno">Line 6:</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>In most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using {{TAG|METAGGA}} functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is likely the best compromise.</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 most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using {{TAG|METAGGA}} functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is likely the best compromise.</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 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;"><div>{{NB|tip|You can get information at each electronic step using {{TAGO|NWRITE|2,3}}.}}</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>{{NB|tip|You can get information at each electronic step using {{TAGO|NWRITE|2,3}}.}}</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>

Csheldon https://vasp.at/wiki/index.php?title=EDIFF&diff=32475&oldid=prev Csheldon at 11:43, 20 October 2025 2025-10-20T11:43:38Z

<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 11:43, 20 October 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td> <td colspan="2" class="diff-lineno">Line 6:</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>In most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using {{TAG|METAGGA}} functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is likely the best compromise.</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 most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using {{TAG|METAGGA}} functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is likely the best compromise.</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;">{{NB|tip|You can get information at each electronic step using {{TAGO|NWRITE|2,3}}.}}</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>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr> <tr><td class="diff-marker" 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|EDIFFG}}</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|EDIFFG<ins style="font-weight: bold; text-decoration: none;">}}, {{TAG|NWRITE</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>{{sc|EDIFF|Examples|Examples that use this tag}}</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>{{sc|EDIFF|Examples|Examples that use this tag}}</div></td></tr>  </table>

Csheldon https://vasp.at/wiki/index.php?title=EDIFF&diff=28884&oldid=prev Ftran at 14:22, 25 February 2025 2025-02-25T14:22:27Z

<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 14:22, 25 February 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l5">Line 5:</td> <td colspan="2" class="diff-lineno">Line 5:</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 relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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 relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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" 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 most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using <del style="font-weight: bold; text-decoration: none;">meta-GGA </del>functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is likely the best compromise.</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>In most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using <ins style="font-weight: bold; text-decoration: none;">{{TAG|METAGGA}} </ins>functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is likely the best compromise.</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>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr>  </table>

Ftran https://vasp.at/wiki/index.php?title=EDIFF&diff=22860&oldid=prev Kresse at 20:24, 15 November 2023 2023-11-15T20:24:41Z

<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 20:24, 15 November 2023</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l5">Line 5:</td> <td colspan="2" class="diff-lineno">Line 5:</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 relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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 relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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" 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 most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using meta-GGA functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is <del style="font-weight: bold; text-decoration: none;">often a </del>the best compromise.</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>In most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. Hence, for well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and/or when using meta-GGA functionals, attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is <ins style="font-weight: bold; text-decoration: none;">likely </ins>the best compromise.</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>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr> </table>

Kresse https://vasp.at/wiki/index.php?title=EDIFF&diff=22859&oldid=prev Kresse at 20:23, 15 November 2023 2023-11-15T20:23:36Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 20:23, 15 November 2023</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4">Line 4:</td> <td colspan="2" class="diff-lineno">Line 4:</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>The relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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 relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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;">{{NB|mind|</del>In most cases, the convergence speed is quadratic, so often<del style="font-weight: bold; text-decoration: none;">, </del>the cost for the <del style="font-weight: bold; text-decoration: none;">few </del>additional iterations is small. <del style="font-weight: bold; text-decoration: none;">For </del>well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and when using meta-GGA functionals attaining an energy convergence of 1E-8 or even 1E-7 might be <del style="font-weight: bold; text-decoration: none;">very </del>difficult. So, overall {{TAG|EDIFF}}= 1E-6 is often a the best compromise.<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 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>In most cases, the convergence speed is quadratic, so often the cost for the additional iterations is small. <ins style="font-weight: bold; text-decoration: none;">Hence, for </ins>well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and<ins style="font-weight: bold; text-decoration: none;">/or </ins>when using meta-GGA functionals<ins style="font-weight: bold; text-decoration: none;">, </ins>attaining an energy convergence of 1E-8 or even 1E-7 might be difficult. So, overall {{TAG|EDIFF}}= 1E-6 is often a the best compromise.</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>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr> </table>

Kresse https://vasp.at/wiki/index.php?title=EDIFF&diff=22858&oldid=prev Kresse at 20:19, 15 November 2023 2023-11-15T20:19:19Z

<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 20:19, 15 November 2023</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4">Line 4:</td> <td colspan="2" class="diff-lineno">Line 4:</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>The relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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 relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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>{{NB|mind|In most cases, the convergence speed is <del style="font-weight: bold; text-decoration: none;">exponential</del>, so often, the cost for the few additional iterations is small. For <del style="font-weight: bold; text-decoration: none;">high precision </del>calculations, we recommend <del style="font-weight: bold; text-decoration: none;">decreasing </del>{{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain very <del style="font-weight: bold; text-decoration: none;">accurate results</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>{{NB|mind|In most cases, the convergence speed is <ins style="font-weight: bold; text-decoration: none;">quadratic</ins>, so often, the cost for the few additional iterations is small. For <ins style="font-weight: bold; text-decoration: none;">well converged </ins>calculations, we <ins style="font-weight: bold; text-decoration: none;">strongly </ins>recommend <ins style="font-weight: bold; text-decoration: none;">to decrease </ins>{{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain <ins style="font-weight: bold; text-decoration: none;">precise results. On the other hand, for large systems with many atoms and when using meta-GGA functionals attaining an energy convergence of 1E-8 or even 1E-7 might be </ins>very <ins style="font-weight: bold; text-decoration: none;">difficult. So, overall {{TAG|EDIFF}}= 1E-6 is often a the best compromise</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>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr> </table>

Kresse https://vasp.at/wiki/index.php?title=EDIFF&diff=16727&oldid=prev Karsai at 14:11, 8 April 2022 2022-04-08T14:11:13Z

<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 14:11, 8 April 2022</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td> <td colspan="2" class="diff-lineno">Line 6:</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>{{NB|mind|In most cases, the convergence speed is exponential, so often, the cost for the few additional iterations is small. For high precision calculations, we recommend decreasing {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain very accurate results. }} </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>{{NB|mind|In most cases, the convergence speed is exponential, so often, the cost for the few additional iterations is small. For high precision calculations, we recommend decreasing {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain very accurate results. }} </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" 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>== Related <del style="font-weight: bold; text-decoration: none;">Tags </del>and <del style="font-weight: bold; text-decoration: none;">Sections </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>== Related <ins style="font-weight: bold; text-decoration: none;">tags </ins>and <ins style="font-weight: bold; text-decoration: none;">articles </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|EDIFFG}}</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|EDIFFG}}</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 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;"><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" 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;">[[The_VASP_Manual|Contents]]</del></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" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:INCAR]][[Category:Electronic minimization]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:INCAR <ins style="font-weight: bold; text-decoration: none;">tag</ins>]][[Category:Electronic minimization]]</div></td></tr>  </table>

Karsai https://vasp.at/wiki/index.php?title=EDIFF&diff=15106&oldid=prev Huebsch at 10:50, 6 April 2022 2022-04-06T10:50:20Z

<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 10:50, 6 April 2022</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>[[The_VASP_Manual|Contents]]</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_VASP_Manual|Contents]]</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" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:INCAR]][[Category:Electronic <del style="font-weight: bold; text-decoration: none;">Minimization]][[Category:Electronic Minimization Methods</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>[[Category:INCAR]][[Category:Electronic <ins style="font-weight: bold; text-decoration: none;">minimization</ins>]]</div></td></tr>  </table>

Huebsch https://vasp.at/wiki/index.php?title=EDIFF&diff=14419&oldid=prev Huebsch at 10:56, 2 February 2022 2022-02-02T10:56:21Z

<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 10:56, 2 February 2022</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4">Line 4:</td> <td colspan="2" class="diff-lineno">Line 4:</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>The relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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 relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed.</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 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;"><div>{{NB|mind|In most cases, the convergence speed is exponential, so often, the cost for the few additional iterations is small. For high precision calculations, we recommend decreasing {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain very accurate results. }} </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>{{NB|mind|In most cases, the convergence speed is exponential, so often, the cost for the few additional iterations is small. For high precision calculations, we recommend decreasing {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain very accurate results. }} </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