LDIPOL - Revision history

https://vasp.at/wiki/index.php?action=history&feed=atom&title=LDIPOL LDIPOL - Revision history 2026-04-15T08:04:31Z Revision history for this page on the wiki MediaWiki 1.43.8 https://vasp.at/wiki/index.php?title=LDIPOL&diff=34205&oldid=prev Csheldon at 09:25, 13 February 2026 2026-02-13T09:25:19Z

<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 09:25, 13 February 2026</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l11">Line 11:</td> <td colspan="2" class="diff-lineno">Line 11:</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>The biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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 biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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|important|Dipole corrections can lead to slow convergence, since charge often needs to be moved from one side of a slab to the other. The convergence rate often improves by setting AMIN to a smaller value, for instance <code>{{TAG|AMIN}} {{=}} 0.01</code>, since this dampens charge sloshing (charge moving back and forth from one to the other side of the slab in consecutive steps). Sometimes, it might also be necessary to increase the number of electronic steps using {{TAG|NELM}} and to tighten the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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|important|Dipole corrections can lead to slow convergence, since charge often needs to be moved from one side of a slab to the other. The convergence rate often improves by setting AMIN to a smaller value, for instance <code>{{TAG|AMIN}} {{=}} 0.01</code>, since this dampens charge sloshing (charge moving back and forth from one to the other side of the slab in consecutive steps). Sometimes, it might also be necessary to increase the number of electronic steps using {{TAG|NELM}} and to tighten the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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>{{NB|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.}}</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.}}</div></td></tr> </table>

Csheldon https://vasp.at/wiki/index.php?title=LDIPOL&diff=34204&oldid=prev Csheldon at 09:25, 13 February 2026 2026-02-13T09:25:11Z

<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 09:25, 13 February 2026</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l13">Line 13:</td> <td colspan="2" class="diff-lineno">Line 13:</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>{{NB|important|Dipole corrections can lead to slow convergence, since charge often needs to be moved from one side of a slab to the other. The convergence rate often improves by setting AMIN to a smaller value, for instance <code>{{TAG|AMIN}} {{=}} 0.01</code>, since this dampens charge sloshing (charge moving back and forth from one to the other side of the slab in consecutive steps). Sometimes, it might also be necessary to increase the number of electronic steps using {{TAG|NELM}} and to tighten the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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|important|Dipole corrections can lead to slow convergence, since charge often needs to be moved from one side of a slab to the other. The convergence rate often improves by setting AMIN to a smaller value, for instance <code>{{TAG|AMIN}} {{=}} 0.01</code>, since this dampens charge sloshing (charge moving back and forth from one to the other side of the slab in consecutive steps). Sometimes, it might also be necessary to increase the number of electronic steps using {{TAG|NELM}} and to tighten the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.}}</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 colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><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><!---</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>== Tips for improving convergence ==</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>== Tips for improving convergence ==</div></td></tr> </table>

Csheldon https://vasp.at/wiki/index.php?title=LDIPOL&diff=33062&oldid=prev Kresse at 15:39, 8 November 2025 2025-11-08T15:39:01Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 15:39, 8 November 2025</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>The biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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 biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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>{{NB|important|Dipole corrections can lead to slow convergence, since charge often needs to be moved from one side of a slab to the other. The convergence rate often improves by setting AMIN to a smaller value, for instance <code>{{TAG|AMIN}} {{=}} 0.01</code>, since this dampens charge sloshing (charge moving back and forth from one to the other side of the slab in consecutive steps). Sometimes it might <del style="font-weight: bold; text-decoration: none;">be </del>also be necessary to increase the number of electronic steps using {{TAG|NELM}} and tighten the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code> An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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|important|Dipole corrections can lead to slow convergence, since charge often needs to be moved from one side of a slab to the other. The convergence rate often improves by setting AMIN to a smaller value, for instance <code>{{TAG|AMIN}} {{=}} 0.01</code>, since this dampens charge sloshing (charge moving back and forth from one to the other side of the slab in consecutive steps). Sometimes<ins style="font-weight: bold; text-decoration: none;">, </ins>it might also be necessary to increase the number of electronic steps using {{TAG|NELM}} and <ins style="font-weight: bold; text-decoration: none;">to </ins>tighten the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code><ins style="font-weight: bold; text-decoration: none;">. </ins>An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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>{{NB|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.</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>

Kresse https://vasp.at/wiki/index.php?title=LDIPOL&diff=33061&oldid=prev Kresse at 15:37, 8 November 2025 2025-11-08T15:37:58Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 15:37, 8 November 2025</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>The biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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 biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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>{{NB|important|Dipole corrections can lead to slow convergence, since charge often needs to be moved from one side of a slab to the other. The convergence rate often improves by setting AMIN to a smaller value, for instance <code>{{TAG|AMIN}} {{=}} 0.01</code>, since this dampens charge sloshing (charge moving from one to the other side of the slab in consecutive steps). Sometimes it might be also be necessary to increase the number of electronic steps using {{TAG|NELM}} and tighten the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code> An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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|important|Dipole corrections can lead to slow convergence, since charge often needs to be moved from one side of a slab to the other. The convergence rate often improves by setting AMIN to a smaller value, for instance <code>{{TAG|AMIN}} {{=}} 0.01</code>, since this dampens charge sloshing (charge moving <ins style="font-weight: bold; text-decoration: none;">back and forth </ins>from one to the other side of the slab in consecutive steps). Sometimes it might be also be necessary to increase the number of electronic steps using {{TAG|NELM}} and tighten the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code> An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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>{{NB|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.</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>

Kresse https://vasp.at/wiki/index.php?title=LDIPOL&diff=33060&oldid=prev Kresse at 15:19, 8 November 2025 2025-11-08T15:19:44Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 15:19, 8 November 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l11">Line 11:</td> <td colspan="2" class="diff-lineno">Line 11:</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>The biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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 biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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|important|<del style="font-weight: bold; text-decoration: none;">It is important </del>to <del style="font-weight: bold; text-decoration: none;">ensure </del>convergence of the <del style="font-weight: bold; text-decoration: none;">dipole correction, e.g</del>., <del style="font-weight: bold; text-decoration: none;">by increasing the number of elementary steps with {{TAG|NELM}} and tightening the energy convergence </del><code>{{TAG|<del style="font-weight: bold; text-decoration: none;">EDIFF</del>}} {{=}} <del style="font-weight: bold; text-decoration: none;">1E-6</del></code>. <del style="font-weight: bold; text-decoration: none;">Furthermore, convergence can often </del>be <del style="font-weight: bold; text-decoration: none;">accelerated by setting AMIN </del>to <del style="font-weight: bold; text-decoration: none;">a smaller value, for instance </del><code>{{TAG|<del style="font-weight: bold; text-decoration: none;">AMIN</del>}} {{=}} <del style="font-weight: bold; text-decoration: none;">0.01</del></code><del style="font-weight: bold; text-decoration: none;">. </del>An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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" 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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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|important|<ins style="font-weight: bold; text-decoration: none;">Dipole corrections can lead </ins>to <ins style="font-weight: bold; text-decoration: none;">slow </ins>convergence<ins style="font-weight: bold; text-decoration: none;">, since charge often needs to be moved from one side </ins>of <ins style="font-weight: bold; text-decoration: none;">a slab to </ins>the <ins style="font-weight: bold; text-decoration: none;">other</ins>. <ins style="font-weight: bold; text-decoration: none;">The convergence rate often improves by setting AMIN to a smaller value</ins>, <ins style="font-weight: bold; text-decoration: none;">for instance </ins><code>{{TAG|<ins style="font-weight: bold; text-decoration: none;">AMIN</ins>}} {{=}} <ins style="font-weight: bold; text-decoration: none;">0.01</ins></code><ins style="font-weight: bold; text-decoration: none;">, since this dampens charge sloshing (charge moving from one to the other side of the slab in consecutive steps)</ins>. <ins style="font-weight: bold; text-decoration: none;"> Sometimes it might be also </ins>be <ins style="font-weight: bold; text-decoration: none;">necessary </ins>to <ins style="font-weight: bold; text-decoration: none;">increase the number of electronic steps using {{TAG|NELM}} and tighten the energy convergence </ins><code>{{TAG|<ins style="font-weight: bold; text-decoration: none;">EDIFF</ins>}} {{=}} <ins style="font-weight: bold; text-decoration: none;">1E-6</ins></code> An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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>{{NB|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used.</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 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>== Tips for improving convergence ==</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>== Tips for improving convergence ==</div></td></tr> </table>

Kresse https://vasp.at/wiki/index.php?title=LDIPOL&diff=33058&oldid=prev Kresse at 10:07, 8 November 2025 2025-11-08T10:07:30Z

<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 10:07, 8 November 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l11">Line 11:</td> <td colspan="2" class="diff-lineno">Line 11:</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>The biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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 biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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|important|It is important to ensure convergence of the dipole correction, e.g., by increasing the number of elementary steps with {{TAG|NELM}} and tightening the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. Furthermore convergence can be <del style="font-weight: bold; text-decoration: none;">often </del>accelerated by setting AMIN to a smaller value, <code>{{TAG|AMIN}} {{=}} 0.01</code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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|important|It is important to ensure convergence of the dipole correction, e.g., by increasing the number of elementary steps with {{TAG|NELM}} and tightening the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. Furthermore<ins style="font-weight: bold; text-decoration: none;">, </ins>convergence can <ins style="font-weight: bold; text-decoration: none;">often </ins>be accelerated by setting AMIN to a smaller value, <ins style="font-weight: bold; text-decoration: none;">for instance </ins><code>{{TAG|AMIN}} {{=}} 0.01</code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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>{{NB|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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>

Kresse https://vasp.at/wiki/index.php?title=LDIPOL&diff=33057&oldid=prev Kresse: AMIN link added 2025-11-08T10:06:44Z

<p>AMIN link added</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 10:06, 8 November 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l11">Line 11:</td> <td colspan="2" class="diff-lineno">Line 11:</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>The biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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 biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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|important|It is important to ensure convergence of the dipole correction, e.g., by increasing the number of elementary steps with {{TAG|NELM}} and tightening the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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|important|It is important to ensure convergence of the dipole correction, e.g., by increasing the number of elementary steps with {{TAG|NELM}} and tightening the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6<ins style="font-weight: bold; text-decoration: none;"></code>. Furthermore convergence can be often accelerated by setting AMIN to a smaller value, <code>{{TAG|AMIN}} {{=}} 0.01</ins></code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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>{{NB|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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>

Kresse https://vasp.at/wiki/index.php?title=LDIPOL&diff=31107&oldid=prev Csheldon at 07:26, 1 September 2025 2025-09-01T07:26:45Z

<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 07:26, 1 September 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l11">Line 11:</td> <td colspan="2" class="diff-lineno">Line 11:</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>The biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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 biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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|important|It is important to ensure convergence of the dipole correction, e.g., by increasing the number of elementary steps with {{TAG|NELM}} and tightening the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. An unconverged dipole correction can lead to <del style="font-weight: bold; text-decoration: none;">errors in the energies and the </del>erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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|important|It is important to ensure convergence of the dipole correction, e.g., by increasing the number of elementary steps with {{TAG|NELM}} and tightening the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. An unconverged dipole correction can lead to erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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>{{NB|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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>

Csheldon https://vasp.at/wiki/index.php?title=LDIPOL&diff=31106&oldid=prev Csheldon at 07:26, 1 September 2025 2025-09-01T07:26:00Z

<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 07:26, 1 September 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l11">Line 11:</td> <td colspan="2" class="diff-lineno">Line 11:</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>The biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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 biggest advantage of this mode is that leading errors in the forces are corrected and that the work function can be evaluated for asymmetric slabs. The disadvantage is that the convergence to the electronic ground state might slow down considerably, i.e., more electronic iterations might be required to obtain the required precision.</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|important|It is important to ensure convergence of the dipole correction, e.g., by increasing the number of elementary steps with {{TAG|NELM}} and tightening the energy convergence <code>{{TAG|EDIFF}} {{=}} 1E-6</code>. An unconverged dipole correction can lead to errors in the energies and the erroneous forces [[https://vasp.at/forum/viewtopic.php?t=20300]].}}</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>{{NB|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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|warning| For charged systems, the potential correction is currently only implemented for cubic supercells. VASP will stop if the supercell is not cubic and {{TAG|LDIPOL}} is used. }}</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 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>== Tips for improving convergence ==</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>== Tips for improving convergence ==</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=LDIPOL&diff=28127&oldid=prev Hampel at 10:28, 17 February 2025 2025-02-17T10:28:59Z

<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 10:28, 17 February 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l7">Line 7:</td> <td colspan="2" class="diff-lineno">Line 7:</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>Furthermore, finite-size errors affect the potential and the 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>Furthermore, finite-size errors affect the potential and the 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>This effect can be counterbalanced by setting {{TAG|LDIPOL}}=.TRUE. in the {{FILE|INCAR}} 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>This effect can be counterbalanced by setting {{TAG|LDIPOL}}=.TRUE. in the {{FILE|INCAR}} file. </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>For {{TAG|LDIPOL}}=.TRUE., a linear correction, and for charged cells, a quadratic electrostatic potential is added to the local potential in order to correct the errors introduced by the periodic boundary conditions.</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>For {{TAG|LDIPOL}}=.TRUE., a linear correction, and for charged cells, a quadratic electrostatic potential is added to the local potential in order to correct the errors introduced by the periodic boundary conditions<ins style="font-weight: bold; text-decoration: none;">. When activating this tag the tag {{TAG|IDIPOL}} has to be specified, and optionally the tag {{TAG|DIPOL}} as well</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>{{NB|mind| This is in the spirit of Neugebauer ''et al.'' {{cite|neugebauer:prb:1992}}, though more general. Note that the total energy is correctly implemented, whereas Ref. {{cite|neugebauer:prb:1992}} contains an erroneous factor 2 in the total energy. }}</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|mind| This is in the spirit of Neugebauer ''et al.'' {{cite|neugebauer:prb:1992}}, though more general. Note that the total energy is correctly implemented, whereas Ref. {{cite|neugebauer:prb:1992}} contains an erroneous factor 2 in the total energy. }}</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>

Hampel