https://turbogap.fi/wiki/index.php?action=history&feed=atom&title=Vdw_d 2026-04-27T14:28:06Z Revision history for this page on the wiki MediaWiki 1.34.2 https://turbogap.fi/wiki/index.php?title=Vdw_d&diff=164&oldid=prev 2021-07-27T06:44:32Z

<p></p> <table class="diff diff-contentalign-left" 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: #222; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 06:44, 27 July 2021</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l20" >Line 20:</td> <td colspan="2" class="diff-lineno">Line 20:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 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>=== Example ===</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 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>=== Example ===</div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>  vdw_type = &quot;ts&quot;</div></td><td class='diff-marker'>+</td><td style="color: #222; 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 class="diffchange diffchange-inline">[[</ins>vdw_type<ins class="diffchange diffchange-inline">]] </ins>= &quot;ts&quot;</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>  vdw_rcut = 15.</div></td><td class='diff-marker'>+</td><td style="color: #222; 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 class="diffchange diffchange-inline">[[</ins>vdw_rcut<ins class="diffchange diffchange-inline">]] </ins>= 15.</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>  vdw_sr = 0.94</div></td><td class='diff-marker'>+</td><td style="color: #222; 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 class="diffchange diffchange-inline">[[</ins>vdw_sr<ins class="diffchange diffchange-inline">]] </ins>= 0.94</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>  vdw_d = 20.</div></td><td class='diff-marker'>+</td><td style="color: #222; 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 class="diffchange diffchange-inline">[[</ins>vdw_d<ins class="diffchange diffchange-inline">]] </ins>= 20.</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>  vdw_c6_ref = 27.8 ! eV * Angstrom^6, one per species</div></td><td class='diff-marker'>+</td><td style="color: #222; 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 class="diffchange diffchange-inline">[[</ins>vdw_c6_ref<ins class="diffchange diffchange-inline">]] </ins>= 27.8 ! eV * Angstrom^6, one per species</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>  vdw_r0_ref = 1.9 ! Angstrom, one per species</div></td><td class='diff-marker'>+</td><td style="color: #222; 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 class="diffchange diffchange-inline">[[</ins>vdw_r0_ref<ins class="diffchange diffchange-inline">]] </ins>= 1.9 ! Angstrom, one per species</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; 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>  vdw_alpha0_ref = 1.778 ! Angstrom^3, one per species</div></td><td class='diff-marker'>+</td><td style="color: #222; 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 class="diffchange diffchange-inline">[[</ins>vdw_alpha0_ref<ins class="diffchange diffchange-inline">]] </ins>= 1.778 ! Angstrom^3, one per species</div></td></tr> </table>

Miguel Caro https://turbogap.fi/wiki/index.php?title=Vdw_d&diff=154&oldid=prev 2021-07-27T06:29:24Z

<p>Created page with &quot;&lt;code&gt;<a href="/wiki/index.php/Vdw_d" title="Vdw d">vdw_d</a>&lt;/code&gt; sets the &lt;math&gt;d&lt;/math&gt; parameter of the damping function in the <a href="/wiki/index.php/Van_der_Waals_corrections#Tkatchenk-Scheffler_method" title="Van der Waals corrections">Tkatchenko-Scheffler</a> van der W...&quot;</p> <p><b>New page</b></p><div>&lt;code&gt;[[vdw_d]]&lt;/code&gt; sets the &lt;math&gt;d&lt;/math&gt; parameter of the damping function in the [[van der Waals corrections#Tkatchenk-Scheffler method|Tkatchenko-Scheffler]] van der Waals correction method.<br /> <br /> === Summary ===<br /> <br /> {| class=&quot;wikitable&quot;<br /> |+ Summary for &lt;code&gt;vdw_d&lt;/code&gt; keyword<br /> ! style=&quot;text-align:left;&quot;| Required/optional<br /> ! style=&quot;text-align:left;&quot;| Type<br /> ! style=&quot;text-align:left;&quot;| Accepted values<br /> ! style=&quot;text-align:left;&quot;| Default<br /> ! style=&quot;text-align:left;&quot;| See also<br /> |-<br /> | Optional<br /> | Real<br /> | Any positive real<br /> | 20.<br /> | [[van der Waals corrections]], &lt;code&gt;[[vdw_type]]&lt;/code&gt;, &lt;code&gt;[[vdw_rcut]]&lt;/code&gt;, &lt;code&gt;[[vdw_sr]]&lt;/code&gt;, &lt;code&gt;[[vdw_c6_ref]]&lt;/code&gt;, &lt;code&gt;[[vdw_r0_ref]]&lt;/code&gt;, &lt;code&gt;[[vdw_alpha0_ref]]&lt;/code&gt;<br /> |}<br /> <br /> === Example ===<br /> <br /> vdw_type = &quot;ts&quot;<br /> vdw_rcut = 15.<br /> vdw_sr = 0.94<br /> vdw_d = 20.<br /> vdw_c6_ref = 27.8 ! eV * Angstrom^6, one per species<br /> vdw_r0_ref = 1.9 ! Angstrom, one per species<br /> vdw_alpha0_ref = 1.778 ! Angstrom^3, one per species</div>

Miguel Caro