https://beta.vasp.at/wiki/index.php?action=history&feed=atom&title=DFT-ulg
DFT-ulg - Revision history
2026-04-23T18:41:56Z
Revision history for this page on the wiki
MediaWiki 1.43.8
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=29769&oldid=prev
Ftran at 14:42, 6 March 2025
2025-03-06T14:42:40Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:42, 6 March 2025</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3">Line 3:</td>
<td colspan="2" class="diff-lineno">Line 3:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:<math>E_{\mathrm{disp}} = -\frac{1}{2} s_{lg}\sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}+b_{lg}(R_{0}^{ij})^{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>:<math>E_{\mathrm{disp}} = -\frac{1}{2} s_{lg}\sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}+b_{lg}(R_{0}^{ij})^{6}} </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>where the first two summations are over all <math>N_{at}</math> atoms in the unit cell and the third summation is over all translations of the unit cell <math>{\mathbf{L}}=(l_1,l_2,l_3)</math> where the prime indicates that <math>i\not=j</math> for <math>{\mathbf{L}}=0</math>. <math>C_{6ij}</math> denotes the dispersion coefficient for the atom pair <math>ij</math>, <math>{r}_{ij,\mathbf{L}}</math> is the distance between atom <math>i</math> located in the reference cell <math>\mathbf{L}=0</math> and atom <math>j</math> in the cell <math>L</math>. The DFT-ulg method can be activated by setting {{TAG|IVDW}}=''3''. The parameters in the DFT-ulg method (see Ref. {{cite|kim:jpcl:2012}} for details) that can be modified are listed below.</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>where the first two summations are over all <math>N_{at}</math> atoms in the unit cell and the third summation is over all translations of the unit cell <math>{\mathbf{L}}=(l_1,l_2,l_3)</math> where the prime indicates that <math>i\not=j</math> for <math>{\mathbf{L}}=0</math>. <math>C_{6ij}</math> denotes the dispersion coefficient for the atom pair <math>ij</math>, <math>{r}_{ij,\mathbf{L}}</math> is the distance between atom <math>i</math> located in the reference cell <math>\mathbf{L}=0</math> and atom <math>j</math> in the cell <math>L</math>.</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;">== Usage ==</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> </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>The DFT-ulg method can be activated by setting {{TAG|IVDW}}=''3''. The parameters in the DFT-ulg method (see Ref. {{cite|kim:jpcl:2012}} for details) that can be modified are listed below.</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>*{{TAG|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) 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 <math>\AA</math>) for pair interactions</div></td></tr>
</table>
Ftran
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=29482&oldid=prev
Ftran at 10:24, 28 February 2025
2025-02-28T10:24:28Z
<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 10:24, 28 February 2025</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l28">Line 28:</td>
<td colspan="2" class="diff-lineno">Line 28:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]][[Category:Theory]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]][[Category:Theory<ins style="font-weight: bold; text-decoration: none;">]][[Category:Howto</ins>]]</div></td></tr>
<!-- diff cache key mediawiki-vw:diff:1.41:old-19412:rev-29482:php=table -->
</table>
Ftran
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=19412&oldid=prev
Ftran at 12:46, 2 February 2023
2023-02-02T12:46:43Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 12:46, 2 February 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td>
<td colspan="2" class="diff-lineno">Line 6:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) 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 <math>\AA</math>) for pair interactions</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|VDW_S6}}=0.7012 : global scaling parameter <math>s_{lg}</math> <del style="font-weight: bold; text-decoration: none;">(available in VASP.5.3.5 and later)</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|VDW_S6}}=0.7012 : global scaling parameter <math>s_{lg}</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;"><div>*{{TAG|VDW_D}}=0.6966 : universal correction parameter <math>b_{lg}</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_D}}=0.6966 : universal correction parameter <math>b_{lg}</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;"><div>*{{TAG|VDW_C6}}=[real array] : <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</math>) 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_C6}}=[real array] : <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</math>) for each species defined in the {{TAG|POSCAR}} file</div></td></tr>
</table>
Ftran
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=19409&oldid=prev
Ftran at 20:11, 1 February 2023
2023-02-01T20:11:16Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 20:11, 1 February 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l21">Line 21:</td>
<td colspan="2" class="diff-lineno">Line 21:</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}},</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}},</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}},</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}},</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|IVDW}}</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|IVDW<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|DFT-D2</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://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=19391&oldid=prev
Ftran at 19:27, 1 February 2023
2023-02-01T19:27:21Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 19:27, 1 February 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3">Line 3:</td>
<td colspan="2" class="diff-lineno">Line 3:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:<math>E_{\mathrm{disp}} = -\frac{1}{2} s_{lg}\sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}+b_{lg}(R_{0}^{ij})^{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>:<math>E_{\mathrm{disp}} = -\frac{1}{2} s_{lg}\sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}+b_{lg}(R_{0}^{ij})^{6}} </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>where the first two summations are over all <math>N_{at}</math> atoms in the unit cell and the third summation is over all translations of the unit cell <math>{\mathbf{L}}=(l_1,l_2,l_3)</math> where the prime indicates that <math>i\not=j</math> for <math>{\mathbf{L}}=0</math>. <math>C_{6ij}</math> denotes the dispersion coefficient for the atom pair <math>ij</math>, <math>{r}_{ij,\mathbf{L}}</math> is the distance between atom <math>i</math> located in the reference cell <math>\mathbf{L}=0</math> and atom <math>j</math> in the cell <math>L</math>. The parameters in the DFT-ulg method (see Ref. {{cite|kim:jpcl:2012}} for details) that can be modified are listed below.</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>where the first two summations are over all <math>N_{at}</math> atoms in the unit cell and the third summation is over all translations of the unit cell <math>{\mathbf{L}}=(l_1,l_2,l_3)</math> where the prime indicates that <math>i\not=j</math> for <math>{\mathbf{L}}=0</math>. <math>C_{6ij}</math> denotes the dispersion coefficient for the atom pair <math>ij</math>, <math>{r}_{ij,\mathbf{L}}</math> is the distance between atom <math>i</math> located in the reference cell <math>\mathbf{L}=0</math> and atom <math>j</math> in the cell <math>L</math><ins style="font-weight: bold; text-decoration: none;">. The DFT-ulg method can be activated by setting {{TAG|IVDW}}=''3''</ins>. The parameters in the DFT-ulg method (see Ref. {{cite|kim:jpcl:2012}} for details) that can be modified are listed below.</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>*{{TAG|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) 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 <math>\AA</math>) for pair interactions</div></td></tr>
</table>
Ftran
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=19390&oldid=prev
Ftran at 19:25, 1 February 2023
2023-02-01T19:25:19Z
<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 19:25, 1 February 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l12">Line 12:</td>
<td colspan="2" class="diff-lineno">Line 12:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|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.5.3.5 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.5.3.5 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" 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|The default value of the parameter <math>s_{lg}</math> (0.7012) was determined in conjunction with the PBE {{TAG|GGA}} functional{{cite|kim:jpcl:2012}}.}}</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|The default value of the parameter <math>s_{lg}</math> (0.7012) was determined in conjunction with the PBE {{TAG|GGA}} functional{{cite|kim:jpcl:2012}}<ins style="font-weight: bold; text-decoration: none;">. Therefore, it is not recommended to use the DFT-ulg dispersion correction with a {{TAG|GGA}} functional other than PBE, unless <math>s_{lg}</math> is reoptimized</ins>.}}</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr>
</table>
Ftran
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=19389&oldid=prev
Ftran at 19:23, 1 February 2023
2023-02-01T19:23:12Z
<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 19:23, 1 February 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td>
<td colspan="2" class="diff-lineno">Line 6:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) 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 <math>\AA</math>) for pair interactions</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|VDW_S6}}=0.7012 : global scaling parameter <math>s_{lg}</math> (available in VASP.5.3.5 and 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>*{{TAG|VDW_S6}}=0.7012 : global scaling parameter <math>s_{lg}</math> (available in VASP.5.3.5 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;"><div>*{{TAG|VDW_D}}=0.6966 : universal correction parameter <math>b_{lg}</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_D}}=0.6966 : universal correction parameter <math>b_{lg}</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;"><div>*{{TAG|VDW_C6}}=[real array] : <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</math>) 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_C6}}=[real array] : <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</math>) for each species defined in the {{TAG|POSCAR}} file</div></td></tr>
</table>
Ftran
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=19388&oldid=prev
Ftran at 19:22, 1 February 2023
2023-02-01T19:22:15Z
<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 19:22, 1 February 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l12">Line 12:</td>
<td colspan="2" class="diff-lineno">Line 12:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*{{TAG|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.5.3.5 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.5.3.5 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" 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|<del style="font-weight: bold; text-decoration: none;">Note that the </del>default value of the parameter <math>s_{lg}</math> (0.7012) was determined in conjunction with the PBE {{TAG|GGA}} functional{{cite|kim:jpcl:2012}}.}}</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|<ins style="font-weight: bold; text-decoration: none;">The </ins>default value of the parameter <math>s_{lg}</math> (0.7012) was determined in conjunction with the PBE {{TAG|GGA}} functional{{cite|kim:jpcl:2012}}.}}</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr>
</table>
Ftran
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=19387&oldid=prev
Ftran at 19:22, 1 February 2023
2023-02-01T19:22:00Z
<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 19:22, 1 February 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3">Line 3:</td>
<td colspan="2" class="diff-lineno">Line 3:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:<math>E_{\mathrm{disp}} = -\frac{1}{2} s_{lg}\sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}+b_{lg}(R_{0}^{ij})^{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>:<math>E_{\mathrm{disp}} = -\frac{1}{2} s_{lg}\sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}+b_{lg}(R_{0}^{ij})^{6}} </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>where the first two summations are over all <math>N_{at}</math> atoms in the unit cell and the third summation is over all translations of the unit cell <math>{\mathbf{L}}=(l_1,l_2,l_3)</math> where the prime indicates that <math>i\not=j</math> for <math>{\mathbf{L}}=0</math>. <math>C_{6ij}</math> denotes the dispersion coefficient for the atom pair <math>ij</math>, <math>{r}_{ij,\mathbf{L}}</math> is the distance between atom <math>i</math> located in the reference cell <math>\mathbf{L}=0</math> and atom <math>j</math> in the cell <math>L</math>. The parameters in the DFT-ulg method (see Ref. {{cite|kim:jpcl:2012}} for details) that can be modified are listed below<del style="font-weight: bold; text-decoration: none;">. Note that the default value of the parameter <math>s_{lg}</math> (0.7012) was determined in conjunction with the PBE {{TAG|GGA}} functional{{cite|kim:jpcl:2012}}</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>where the first two summations are over all <math>N_{at}</math> atoms in the unit cell and the third summation is over all translations of the unit cell <math>{\mathbf{L}}=(l_1,l_2,l_3)</math> where the prime indicates that <math>i\not=j</math> for <math>{\mathbf{L}}=0</math>. <math>C_{6ij}</math> denotes the dispersion coefficient for the atom pair <math>ij</math>, <math>{r}_{ij,\mathbf{L}}</math> is the distance between atom <math>i</math> located in the reference cell <math>\mathbf{L}=0</math> and atom <math>j</math> in the cell <math>L</math>. The parameters in the DFT-ulg method (see Ref. {{cite|kim:jpcl:2012}} for details) that can be modified are listed below.</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>*{{TAG|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) 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 <math>\AA</math>) for pair interactions</div></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;"><div>*{{TAG|VDW_R0}}=[real array] : <math>R_0</math> parameters (<math>\AA</math>) 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_R0}}=[real array] : <math>R_0</math> parameters (<math>\AA</math>) 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|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.5.3.5 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.5.3.5 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;"></ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">{{NB|mind|Note that the default value of the parameter <math>s_{lg}</math> (0.7012) was determined in conjunction with the PBE {{TAG|GGA}} functional{{cite|kim:jpcl:2012}}.}}</ins></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Related tags and articles ==</div></td></tr>
</table>
Ftran
https://beta.vasp.at/wiki/index.php?title=DFT-ulg&diff=19386&oldid=prev
Ftran at 19:18, 1 February 2023
2023-02-01T19:18:26Z
<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 19:18, 1 February 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3">Line 3:</td>
<td colspan="2" class="diff-lineno">Line 3:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>:<math>E_{\mathrm{disp}} = -\frac{1}{2} s_{lg}\sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}+b_{lg}(R_{0}^{ij})^{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>:<math>E_{\mathrm{disp}} = -\frac{1}{2} s_{lg}\sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}+b_{lg}(R_{0}^{ij})^{6}} </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>where the first two summations are over all <math>N_{at}</math> atoms in the unit cell and the third summation is over all translations of the unit cell <math>{\mathbf{L}}=(l_1,l_2,l_3)</math> where the prime indicates that <math>i\not=j</math> for <math>{\mathbf{L}}=0</math>. <math>C_{6ij}</math> denotes the dispersion coefficient for the atom pair <math>ij</math>, <math>{r}_{ij,\mathbf{L}}</math> is the distance between atom <math>i</math> located in the reference cell <math>\mathbf{L}=0</math> and atom <math>j</math> in the cell <math>L</math>. The parameters in the DFT-ulg method (see Ref. {{cite|kim:jpcl:2012}} for details) that can be modified are listed below.</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>where the first two summations are over all <math>N_{at}</math> atoms in the unit cell and the third summation is over all translations of the unit cell <math>{\mathbf{L}}=(l_1,l_2,l_3)</math> where the prime indicates that <math>i\not=j</math> for <math>{\mathbf{L}}=0</math>. <math>C_{6ij}</math> denotes the dispersion coefficient for the atom pair <math>ij</math>, <math>{r}_{ij,\mathbf{L}}</math> is the distance between atom <math>i</math> located in the reference cell <math>\mathbf{L}=0</math> and atom <math>j</math> in the cell <math>L</math>. The parameters in the DFT-ulg method (see Ref. {{cite|kim:jpcl:2012}} for details) that can be modified are listed below<ins style="font-weight: bold; text-decoration: none;">. Note that the default value of the parameter <math>s_{lg}</math> (0.7012) was determined in conjunction with the PBE {{TAG|GGA}} functional{{cite|kim:jpcl:2012}}</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>*{{TAG|VDW_RADIUS}}=50.0 : cutoff radius (in <math>\AA</math>) 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 <math>\AA</math>) for pair interactions</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|VDW_S6}}=0.7012 : global scaling parameter <math>s_{lg}</math> (available in VASP.5.3.5 and later)<del style="font-weight: bold; text-decoration: none;">. The default value (<math>s_{lg}=0.7012</math>) was determined in conjunction with the PBE {{TAG|GGA}} functional{{cite|kim:jpcl:2012}}</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|VDW_S6}}=0.7012 : global scaling parameter <math>s_{lg}</math> (available in VASP.5.3.5 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;"><div>*{{TAG|VDW_D}}=0.6966 : universal correction parameter <math>b_{lg}</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_D}}=0.6966 : universal correction parameter <math>b_{lg}</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;"><div>*{{TAG|VDW_C6}}=[real array] : <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</math>) 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_C6}}=[real array] : <math>C_6</math> parameters (<math>\mathrm{Jnm}^{6}\mathrm{mol}^{-1}</math>) for each species defined in the {{TAG|POSCAR}} file</div></td></tr>
</table>
Ftran