https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&feed=atom&action=history
Tkatchenko-Scheffler method - Revision history
2024-03-29T07:58:15Z
Revision history for this page on the wiki
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https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=23067&oldid=prev
Tbucko at 10:48, 19 January 2024
2024-01-19T10:48:33Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:48, 19 January 2024</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|VDW_R0}}=[real array] : <math>R_0</math> parameters (in &Aring;) for each species defined in the {{TAG|POSCAR}} file (this parameter overrides {{TAG|VDW_R0AU}})</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|VDW_R0}}=[real array] : <math>R_0</math> parameters (in &Aring;) for each species defined in the {{TAG|POSCAR}} file (this parameter overrides {{TAG|VDW_R0AU}})</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|LVDW_EWALD}}=.FALSE. : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)</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|LVDW_EWALD}}=.FALSE. : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)</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>*LTSSURF=.FALSE.: if set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.035118 V. G. Ruiz, W. Liu, and A. Tkatchenko, Phys. Rev. B 93, 035118 (2016).]</ref></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>*<ins style="font-weight: bold; text-decoration: none;">{{TAG|</ins>LTSSURF<ins style="font-weight: bold; text-decoration: none;">}}</ins>=.FALSE.: if set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.035118 V. G. Ruiz, W. Liu, and A. Tkatchenko, Phys. Rev. B 93, 035118 (2016).]</ref></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>The performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</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 performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</div></td></tr>
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Tbucko
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=23066&oldid=prev
Tbucko at 10:47, 19 January 2024
2024-01-19T10:47:30Z
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The Tkatchenko-Scheffler method is invoked by setting {{TAG|IVDW}}=2|20. The following parameters can be optionally defined in {{TAG|INCAR}} (the given values are the default ones):</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 Tkatchenko-Scheffler method is invoked by setting {{TAG|IVDW}}=2|20. The following parameters can be optionally defined in {{TAG|INCAR}} (the given values are the default ones):</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-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;">*{{TAG|LVDWSCS}}=.FALSE. : activates the {{TAG|self-consistent screening in Tkatchenko-Scheffler method}}</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|VDW_RADIUS}}=50.0 : cutoff radius (in &Aring;) for pair interactions</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|VDW_RADIUS}}=50.0 : cutoff radius (in &Aring;) for pair interactions</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|VDW_S6}}=1.00 : global scaling factor <math>s_6</math></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|VDW_S6}}=1.00 : global scaling factor <math>s_6</math></div></td></tr>
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Tbucko
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=20899&oldid=prev
Ftran at 15:03, 12 October 2023
2023-10-12T15:03:28Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 15:03, 12 October 2023</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</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 performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</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|mind|This method requires the use of {{TAG|POTCAR}} files from the PAW dataset version 52 or later.<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>{{NB|mind|</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>The input reference data for non-interacting atoms is available only for elements of the first six rows of the periodic table except for lanthanides. If the system contains other elements, the user must provide the free-atomic parameters for all atoms in the system via {{TAG|VDW_ALPHA}}, {{TAG|VDW_C6}}, {{TAG|VDW_R0}} defined in the {{TAG|INCAR}} file.<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><ins style="font-weight: bold; text-decoration: none;">*</ins>This method requires the use of {{TAG|POTCAR}} files from the PAW dataset version 52 or later.</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>The charge-density dependence of gradients is neglected.<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><ins style="font-weight: bold; text-decoration: none;">*</ins>The input reference data for non-interacting atoms is available only for elements of the first six rows of the periodic table except for lanthanides. If the system contains other elements, the user must provide the free-atomic parameters for all atoms in the system via {{TAG|VDW_ALPHA}}, {{TAG|VDW_C6}}, {{TAG|VDW_R0}} defined in the {{TAG|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><del style="font-weight: bold; text-decoration: none;">{{NB|mind|</del>The DFT-TS method is incompatible with the setting {{TAG|ADDGRID}}{{=}}''.TRUE.''.<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><ins style="font-weight: bold; text-decoration: none;">*</ins>The charge-density dependence of gradients is neglected.</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>It is essential that a sufficiently dense FFT grid (controlled via {{TAG|NGXF}}, {{TAG|NGYF}} and {{TAG|NGZF}}) is used in the DFT-TS calculation - we strongly recommend to use {{TAG|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG|PREC}}{{=}}''Low'').<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><ins style="font-weight: bold; text-decoration: none;">*</ins>The DFT-TS method is incompatible with the setting {{TAG|ADDGRID}}{{=}}''.TRUE.''.</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>Defaults for the parameters controlling the damping function ({{TAG|VDW_S6}}, {{TAG|VDW_SR}}, {{TAG|VDW_D}}) are available for the PBE, PBE0, HSE03, HSE06, TPSS, and M06L functionals. If any other functional is used, the value of {{TAG|VDW_SR}} must be specified in the {{TAG|INCAR}} file.<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><ins style="font-weight: bold; text-decoration: none;">*</ins>It is essential that a sufficiently dense FFT grid (controlled via {{TAG|NGXF}}, {{TAG|NGYF}} and {{TAG|NGZF}}) is used in the DFT-TS calculation - we strongly recommend to use {{TAG|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG|PREC}}{{=}}''Low'').</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>Ewald's summation in the calculation of <math>E_{disp}</math> (controlled via {{TAG|LVDW_EWALD}}) implemented according to reference {{cite|kerber:jcc:08}} is available as of VASP.5.3.4.<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><ins style="font-weight: bold; text-decoration: none;">*</ins>Defaults for the parameters controlling the damping function ({{TAG|VDW_S6}}, {{TAG|VDW_SR}}, {{TAG|VDW_D}}) are available for the PBE, PBE0, HSE03, HSE06, TPSS, and M06L functionals. If any other functional is used, the value of {{TAG|VDW_SR}} must be specified in the {{TAG|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><del style="font-weight: bold; text-decoration: none;">{{NB|mind|</del>Parameters {{TAG|VDW_C6AU}} and {{TAG|VDW_R0AU}} are available as of VASP.5.3.4.<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><ins style="font-weight: bold; text-decoration: none;">*</ins>Ewald's summation in the calculation of <math>E_{disp}</math> (controlled via {{TAG|LVDW_EWALD}}) implemented according to reference {{cite|kerber:jcc:08}} is available as of VASP.5.3.4.</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>Hirshfeld charges for all configurations generated in a calculation are written out in the {{TAG|OUTCAR}} file. The corresponding table is introduced by the expression ''Hirshfeld charges:''.}}</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">*</ins>Parameters {{TAG|VDW_C6AU}} and {{TAG|VDW_R0AU}} are available as of VASP.5.3.4.</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>Hirshfeld charges for all configurations generated in a calculation are written out in the {{TAG|OUTCAR}} file. The corresponding table is introduced by the expression ''Hirshfeld charges:''.}}</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>
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Ftran
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=19407&oldid=prev
Ftran at 20:06, 1 February 2023
2023-02-01T20:06:41Z
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|Self-consistent screening in Tkatchenko-Scheffler method}},</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|Self-consistent screening in Tkatchenko-Scheffler method}},</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|Many-body dispersion energy}}</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|Many-body dispersion energy<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;">{{TAG|Many-body dispersion energy with fractionally ionic model for polarizability</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>== References ==</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>== References ==</div></td></tr>
</table>
Ftran
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=19394&oldid=prev
Ftran at 19:45, 1 February 2023
2023-02-01T19:45:50Z
<p></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 19:45, 1 February 2023</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{TAG|IVDW}},</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|IVDW}},</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;">{{TAG|DFT-D2}},</del></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;">{{TAG|DFT-D3}},</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>{{TAG|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},</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|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},</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|Self-consistent screening in Tkatchenko-Scheffler method}},</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|Self-consistent screening in Tkatchenko-Scheffler method}},</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|Many-body dispersion energy<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>{{TAG|Many-body dispersion energy}}</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;">{{TAG|dDsC dispersion correction</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"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 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>== References ==</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>== References ==</div></td></tr>
</table>
Ftran
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=19131&oldid=prev
Tbucko at 10:44, 25 October 2022
2022-10-25T10:44:58Z
<p></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:44, 25 October 2022</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|mind|The DFT-TS method is incompatible with the setting {{TAG|ADDGRID}}{{=}}''.TRUE.''.}}</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|The DFT-TS method is incompatible with the setting {{TAG|ADDGRID}}{{=}}''.TRUE.''.}}</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|It is essential that a sufficiently dense FFT grid (controlled via {{TAG|NGXF}}, {{TAG|NGYF}} and {{TAG|NGZF}}) is used in the DFT-TS calculation - we strongly recommend to use {{TAG|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG|PREC}}{{=}}''Low'').}}</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|It is essential that a sufficiently dense FFT grid (controlled via {{TAG|NGXF}}, {{TAG|NGYF}} and {{TAG|NGZF}}) is used in the DFT-TS calculation - we strongly recommend to use {{TAG|PREC}}{{=}}''Accurate'' for this type of calculations (in any case, avoid using {{TAG|PREC}}{{=}}''Low'').}}</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|Defaults for the parameters controlling the damping function ({{TAG|VDW_S6}}, {{TAG|VDW_SR}}, {{TAG|VDW_D}}) are available <del style="font-weight: bold; text-decoration: none;">only </del>for the PBE <del style="font-weight: bold; text-decoration: none;">functional</del>. If <del style="font-weight: bold; text-decoration: none;">a </del>functional <del style="font-weight: bold; text-decoration: none;">other than PBE </del>is used, the value of {{TAG|VDW_SR}} must be specified in the {{TAG|INCAR}} file.}}</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|Defaults for the parameters controlling the damping function ({{TAG|VDW_S6}}, {{TAG|VDW_SR}}, {{TAG|VDW_D}}) are available for the PBE<ins style="font-weight: bold; text-decoration: none;">, PBE0, HSE03, HSE06, TPSS, and M06L functionals</ins>. If <ins style="font-weight: bold; text-decoration: none;">any other </ins>functional is used, the value of {{TAG|VDW_SR}} must be specified in the {{TAG|INCAR}} file.}}</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|mind|Ewald's summation in the calculation of <math>E_{disp}</math> (controlled via {{TAG|LVDW_EWALD}}) implemented according to reference {{cite|kerber:jcc:08}} is available as of VASP.5.3.4.}}</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|Ewald's summation in the calculation of <math>E_{disp}</math> (controlled via {{TAG|LVDW_EWALD}}) implemented according to reference {{cite|kerber:jcc:08}} is available as of VASP.5.3.4.}}</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|Parameters {{TAG|VDW_C6AU}} and {{TAG|VDW_R0AU}} are available as of VASP.5.3.4.}}</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|Parameters {{TAG|VDW_C6AU}} and {{TAG|VDW_R0AU}} are available as of VASP.5.3.4.}}</div></td></tr>
</table>
Tbucko
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=19130&oldid=prev
Tbucko at 10:40, 25 October 2022
2022-10-25T10:40:01Z
<p></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:40, 25 October 2022</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|VDW_R0}}=[real array] : <math>R_0</math> parameters (in &Aring;) for each species defined in the {{TAG|POSCAR}} file (this parameter overrides {{TAG|VDW_R0AU}})</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|VDW_R0}}=[real array] : <math>R_0</math> parameters (in &Aring;) for each species defined in the {{TAG|POSCAR}} file (this parameter overrides {{TAG|VDW_R0AU}})</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|LVDW_EWALD}}=.FALSE. : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)</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|LVDW_EWALD}}=.FALSE. : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)</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>*LTSSURF=.FALSE.: if set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://<del style="font-weight: bold; text-decoration: none;">pubs</del>.<del style="font-weight: bold; text-decoration: none;">acs</del>.org/<del style="font-weight: bold; text-decoration: none;">doi</del>/10.<del style="font-weight: bold; text-decoration: none;">1021</del>/<del style="font-weight: bold; text-decoration: none;">ar500118y </del>W. Liu, A. Tkatchenko, <del style="font-weight: bold; text-decoration: none;">and M. Scheffler, ''Acc</del>. <del style="font-weight: bold; text-decoration: none;">Chem</del>. <del style="font-weight: bold; text-decoration: none;">Res.'' 47, 11</del>, <del style="font-weight: bold; text-decoration: none;">3369 </del>(<del style="font-weight: bold; text-decoration: none;">2014</del>).]</ref></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>*LTSSURF=.FALSE.: if set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://<ins style="font-weight: bold; text-decoration: none;">journals</ins>.<ins style="font-weight: bold; text-decoration: none;">aps</ins>.org/<ins style="font-weight: bold; text-decoration: none;">prb/abstract</ins>/10.<ins style="font-weight: bold; text-decoration: none;">1103</ins>/<ins style="font-weight: bold; text-decoration: none;">PhysRevB.93.035118 V. G. Ruiz, </ins>W. Liu, <ins style="font-weight: bold; text-decoration: none;">and </ins>A. Tkatchenko, <ins style="font-weight: bold; text-decoration: none;">Phys</ins>. <ins style="font-weight: bold; text-decoration: none;">Rev</ins>. <ins style="font-weight: bold; text-decoration: none;">B 93</ins>, <ins style="font-weight: bold; text-decoration: none;">035118 </ins>(<ins style="font-weight: bold; text-decoration: none;">2016</ins>).]</ref></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>The performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</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 performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</div></td></tr>
</table>
Tbucko
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=19129&oldid=prev
Tbucko at 10:31, 25 October 2022
2022-10-25T10:31:57Z
<p></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:31, 25 October 2022</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|VDW_R0}}=[real array] : <math>R_0</math> parameters (in &Aring;) for each species defined in the {{TAG|POSCAR}} file (this parameter overrides {{TAG|VDW_R0AU}})</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|VDW_R0}}=[real array] : <math>R_0</math> parameters (in &Aring;) for each species defined in the {{TAG|POSCAR}} file (this parameter overrides {{TAG|VDW_R0AU}})</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|LVDW_EWALD}}=.FALSE. : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)</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|LVDW_EWALD}}=.FALSE. : the lattice summation in <math>E_{\mathrm{disp}}</math> expression is computed by means of Ewald's summation (''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius {{TAG|VDW_RADIUS}} (''.FALSE.''). (available in VASP.5.3.4 and later)</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;">*LTSSURF=.FALSE.: if set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://pubs.acs.org/doi/10.1021/ar500118y W. Liu, A. Tkatchenko, and M. Scheffler, ''Acc. Chem. Res.'' 47, 11, 3369 (2014).]</ref></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>The performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</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 performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</div></td></tr>
</table>
Tbucko
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=19024&oldid=prev
Tbucko at 13:34, 4 October 2022
2022-10-04T13:34:14Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<col class="diff-marker" />
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<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:34, 4 October 2022</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l34">Line 34:</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|VDW_R0AU}}=[real array] : free-atomic <math>R_0</math> parameters (atomic units) for each species defined in the {{TAG|POSCAR}} 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>*{{TAG|VDW_R0AU}}=[real array] : free-atomic <math>R_0</math> parameters (atomic units) for each species defined in the {{TAG|POSCAR}} file</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|VDW_R0}}=[real array] : <math>R_0</math> parameters (in &Aring;) for each species defined in the {{TAG|POSCAR}} file (this parameter overrides {{TAG|VDW_R0AU}})</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|VDW_R0}}=[real array] : <math>R_0</math> parameters (in &Aring;) for each species defined in the {{TAG|POSCAR}} file (this parameter overrides {{TAG|VDW_R0AU}})</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|LVDW_EWALD}}=.FALSE. : <del style="font-weight: bold; text-decoration: none;">decides whether to compute </del>the lattice summation in <math>E_{\mathrm{disp}}</math> expression by means of Ewald's summation ({{TAG|<del style="font-weight: bold; text-decoration: none;">LVDW_EWALD</del>}}<del style="font-weight: bold; text-decoration: none;">=</del>''.<del style="font-weight: bold; text-decoration: none;">TRUE</del>.'') <del style="font-weight: bold; text-decoration: none;">or not </del>(<del style="font-weight: bold; text-decoration: none;">tag </del>available in VASP.5.3.4 and later)</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|LVDW_EWALD}}=.FALSE. : the lattice summation in <math>E_{\mathrm{disp}}</math> expression <ins style="font-weight: bold; text-decoration: none;">is computed </ins>by means of Ewald's summation (<ins style="font-weight: bold; text-decoration: none;">''.TRUE.'' ) or via a real space summation over all atomic pairs within cutoff radius </ins>{{TAG|<ins style="font-weight: bold; text-decoration: none;">VDW_RADIUS</ins>}} <ins style="font-weight: bold; text-decoration: none;">(</ins>''.<ins style="font-weight: bold; text-decoration: none;">FALSE</ins>.'')<ins style="font-weight: bold; text-decoration: none;">. </ins>(available in VASP.5.3.4 and later)</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>The performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</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 performance of the Tkatchenko-Scheffler method in optimization of various crystalline systems has been examined in reference {{cite|bucko:prb:13}}.</div></td></tr>
</table>
Tbucko
https://www.vasp.at/wiki/index.php?title=Tkatchenko-Scheffler_method&diff=18373&oldid=prev
Ftran at 08:45, 20 July 2022
2022-07-20T08:45:26Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 08:45, 20 July 2022</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>:<math> R_{0i} = \left(\frac{\alpha_{i}}{\alpha_{i}^{free}} \right)^{\frac{1}{3}} R_{0i}^{free}. </math></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>:<math> R_{0i} = \left(\frac{\alpha_{i}}{\alpha_{i}^{free}} \right)^{\frac{1}{3}} R_{0i}^{free}. </math></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>The free-atomic quantities <math>\alpha_{i}^{free},C_{6ii}^{free}</math> and <math>R_{0i}^{free}</math> are tabulated for all elements from the first six rows of the periodic table except for lanthanides. If a <del style="font-weight: bold; text-decoration: none;">DFT</del>-<del style="font-weight: bold; text-decoration: none;">TS </del>calculation is performed for the system containing an unsupported element, the user has to define the corresponding values using the tags {{TAG|VDW_ALPHA}}, {{TAG|VDW_C6}} and {{TAG|VDW_R0}} (see below). The effective atomic volumes <math>\nu_{i}</math> are determined using the Hirshfeld partitioning of the all-electron density:</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>The free-atomic quantities <math>\alpha_{i}^{free},C_{6ii}^{free}</math> and <math>R_{0i}^{free}</math> are tabulated for all elements from the first six rows of the periodic table except for lanthanides. If a <ins style="font-weight: bold; text-decoration: none;">Tkatchenko</ins>-<ins style="font-weight: bold; text-decoration: none;">Scheffler </ins>calculation is performed for the system containing an unsupported element, the user has to define the corresponding values using the tags {{TAG|VDW_ALPHA}}, {{TAG|VDW_C6}} and {{TAG|VDW_R0}} (see below). The effective atomic volumes <math>\nu_{i}</math> are determined using the Hirshfeld partitioning of the all-electron density:</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>:<math>\nu_{i} = \frac{\int r^3 \,w_i({\mathbf{r}}) n({\mathbf{r}})\,d^3{\mathbf{r}}}{\int r^3\, n_{i}^{free}({\mathbf{r}})\,d^3{\mathbf{r}}}</math></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>:<math>\nu_{i} = \frac{\int r^3 \,w_i({\mathbf{r}}) n({\mathbf{r}})\,d^3{\mathbf{r}}}{\int r^3\, n_{i}^{free}({\mathbf{r}})\,d^3{\mathbf{r}}}</math></div></td></tr>
</table>
Ftran