https://www.vasp.at/wiki/index.php?title=MP2&feed=atom&action=history
MP2 - Revision history
2024-03-28T11:08:14Z
Revision history for this page on the wiki
MediaWiki 1.40.1
https://www.vasp.at/wiki/index.php?title=MP2&diff=18023&oldid=prev
Huebsch at 10:14, 19 July 2022
2022-07-19T10:14:45Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:14, 19 July 2022</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l2">Line 2:</td>
<td colspan="2" class="diff-lineno">Line 2:</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>Thus any MP2 calculation should proceed in three steps:</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>Thus any MP2 calculation should proceed in three steps:</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>*The first step is the determination of the occupied orbitals of the Hartree-Fock Hamiltonian. Note that MP2 requires <del style="font-weight: bold; text-decoration: none;">to calculate </del>the Hartree-Fock <del style="font-weight: bold; text-decoration: none;">groundstate</del>, and any LDA or GGA correlation should be switched off. Following specific {{TAG|INCAR}} tags have to be set:</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 first step is the determination of the occupied orbitals of the Hartree-Fock Hamiltonian. Note that MP2 requires <ins style="font-weight: bold; text-decoration: none;">calculating </ins>the Hartree-Fock <ins style="font-weight: bold; text-decoration: none;">ground state</ins>, and any LDA or GGA correlation should be switched off. Following specific {{TAG|INCAR}} tags have to be set:</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> {{TAGBL|LHFCALC}} = .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> {{TAGBL|LHFCALC}} = .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> {{TAGBL|AEXX}} = 1.0 ; {{TAGBL|ALDAC}} = 0.0 ; {{TAGBL|AGGAC}} = 0.0</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> {{TAGBL|AEXX}} = 1.0 ; {{TAGBL|ALDAC}} = 0.0 ; {{TAGBL|AGGAC}} = 0.0</div></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l15">Line 15:</td>
<td colspan="2" class="diff-lineno">Line 15:</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> {{TAGBL|LHFCALC}} = .TRUE. ; {{TAGBL|AEXX}} = 1.0 ; {{TAGBL|ALDAC}} = 0.0</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> {{TAGBL|LHFCALC}} = .TRUE. ; {{TAGBL|AEXX}} = 1.0 ; {{TAGBL|ALDAC}} = 0.0</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> {{TAGBL|LMAXMP2}} = 2</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> {{TAGBL|LMAXMP2}} = 2</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>The flag LMAXMP2 specifies the maximum <math>l</math> quantum number for the treatment of the one-center terms. This should be set to twice the maximum of the non local component in the pseudopotential. Alternatively {{TAG|LMAXFOCKAE}} can be set in the INCAR file. This is expected to be more efficient<del style="font-weight: bold; text-decoration: none;">, </del>but slightly less accurate. Combining {{TAG|LMAXFOCKAE}} and {{TAG|LMAXFOCKMP2}} is in principle also allowed but hardly offers any advantage over using only {{TAG|LMAXFOCKAE}} or {{TAG|LMAXFOCKMP2}}.</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 flag LMAXMP2 specifies the maximum <math>l</math> quantum number for the treatment of the one-center terms. This should be set to twice the maximum of the non<ins style="font-weight: bold; text-decoration: none;">-</ins>local component in the pseudopotential. Alternatively {{TAG|LMAXFOCKAE}} can be set in the INCAR file. This is expected to be more efficient but slightly less accurate. Combining {{TAG|LMAXFOCKAE}} and {{TAG|LMAXFOCKMP2}} is in principle also allowed but hardly offers any advantage over using only {{TAG|LMAXFOCKAE}} or {{TAG|LMAXFOCKMP2}}.</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>----</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:Many-<del style="font-weight: bold; text-decoration: none;">Body Perturbation Theory</del>]][[Category:MP2]]</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:Many-<ins style="font-weight: bold; text-decoration: none;">body perturbation theory</ins>]][[Category:MP2]]</div></td></tr>
</table>
Huebsch
https://www.vasp.at/wiki/index.php?title=MP2&diff=11548&oldid=prev
Schlipf at 09:37, 9 September 2020
2020-09-09T09:37:55Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 09:37, 9 September 2020</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l18">Line 18:</td>
<td colspan="2" class="diff-lineno">Line 18:</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:Many-Body Perturbation Theory]][[Category:MP2<del style="font-weight: bold; text-decoration: none;">]][[Category:Tutorials</del>]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Many-Body Perturbation Theory]][[Category:MP2]]</div></td></tr>
</table>
Schlipf
https://www.vasp.at/wiki/index.php?title=MP2&diff=10946&oldid=prev
Kaltakm at 14:21, 24 February 2020
2020-02-24T14:21:36Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:21, 24 February 2020</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l18">Line 18:</td>
<td colspan="2" class="diff-lineno">Line 18:</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:Many-Body Perturbation Theory]][[Category:MP2]][[Category:<del style="font-weight: bold; text-decoration: none;">Tutorial</del>]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Many-Body Perturbation Theory]][[Category:MP2]][[Category:<ins style="font-weight: bold; text-decoration: none;">Tutorials</ins>]]</div></td></tr>
</table>
Kaltakm
https://www.vasp.at/wiki/index.php?title=MP2&diff=10944&oldid=prev
Kaltakm: Created page with "By specifying {{TAG|ALGO}}=''MP2'' in the {{TAG|INCAR}} file VASP calculates MP2 correlation energies. It is strongly recommended to calculate all virtual states spanned by th..."
2020-02-24T14:20:35Z
<p>Created page with "By specifying {{TAG|ALGO}}=''MP2'' in the {{TAG|INCAR}} file VASP calculates MP2 correlation energies. It is strongly recommended to calculate all virtual states spanned by th..."</p>
<p><b>New page</b></p><div>By specifying {{TAG|ALGO}}=''MP2'' in the {{TAG|INCAR}} file VASP calculates MP2 correlation energies. It is strongly recommended to calculate all virtual states spanned by the basis set before calling the MP2 routines.<br />
<br />
Thus any MP2 calculation should proceed in three steps:<br />
*The first step is the determination of the occupied orbitals of the Hartree-Fock Hamiltonian. Note that MP2 requires to calculate the Hartree-Fock groundstate, and any LDA or GGA correlation should be switched off. Following specific {{TAG|INCAR}} tags have to be set:<br />
{{TAGBL|LHFCALC}} = .TRUE.<br />
{{TAGBL|AEXX}} = 1.0 ; {{TAGBL|ALDAC}} = 0.0 ; {{TAGBL|AGGAC}} = 0.0<br />
{{TAGBL|ALGO}} = D ; {{TAGBL|EDIFF}} = 1E-7<br />
*Next search for maximum number of plane-waves in the {{TAG|OUTCAR}} file and execute VASP again using the following {{TAG|INCAR}} tags:<br />
{{TAGBL|NBANDS}} = maximum number of plane-waves<br />
{{TAGBL|LHFCALC}} = .TRUE.<br />
{{TAGBL|AEXX}} = 1.0 ; {{TAGBL|ALDAC}} = 0.0 ; {{TAGBL|AGGAC}} = 0.0<br />
{{TAGBL|ALGO}} = Exact ; {{TAGBL|NELM}} = 1 ; {{TAGBL|LOPTICS}} = .TRUE.<br />
*Finally calculate the MP2 correlation energy:<br />
{{TAGBL|NBANDS}} = maximum number of plane-waves<br />
{{TAGBL|LHFCALC}} = .TRUE. ; {{TAGBL|AEXX}} = 1.0 ; {{TAGBL|ALDAC}} = 0.0<br />
{{TAGBL|LMAXMP2}} = 2<br />
The flag LMAXMP2 specifies the maximum <math>l</math> quantum number for the treatment of the one-center terms. This should be set to twice the maximum of the non local component in the pseudopotential. Alternatively {{TAG|LMAXFOCKAE}} can be set in the INCAR file. This is expected to be more efficient, but slightly less accurate. Combining {{TAG|LMAXFOCKAE}} and {{TAG|LMAXFOCKMP2}} is in principle also allowed but hardly offers any advantage over using only {{TAG|LMAXFOCKAE}} or {{TAG|LMAXFOCKMP2}}.<br />
<br />
----<br />
[[Category:Many-Body Perturbation Theory]][[Category:MP2]][[Category:Tutorial]]</div>
Kaltakm