https://vasp.at/wiki/index.php?action=history&feed=atom&title=HESSEMAT
HESSEMAT - Revision history
2026-04-15T07:56:27Z
Revision history for this page on the wiki
MediaWiki 1.43.8
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=27041&oldid=prev
Karsai at 14:10, 17 October 2024
2024-10-17T14:10:35Z
<p></p>
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<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 14:10, 17 October 2024</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4">Line 4:</td>
<td colspan="2" class="diff-lineno">Line 4:</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.</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;">How to run thermodynamic integration calculations is given [[Thermodynamic integration calculations#Alternative way of thermodynamic integration for harmonic solid|here]].</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>
Karsai
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=27036&oldid=prev
Karsai: /* Related tags and articles */
2024-10-17T14:07:59Z
<p><span class="autocomment">Related tags and articles</span></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:07, 17 October 2024</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>
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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>== 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>
<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|<del style="font-weight: bold; text-decoration: none;">TIBLAMBDA</del>}}, {{TAG|REPORT}}</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|<ins style="font-weight: bold; text-decoration: none;">TILAMBDA</ins>}}, {{TAG|REPORT}}</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>[[Category:Advanced molecular-dynamics sampling]][[Category:Files]]</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>[[Category:Advanced molecular-dynamics sampling]][[Category:Files]]</div></td></tr>
</table>
Karsai
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=27035&oldid=prev
Karsai at 14:07, 17 October 2024
2024-10-17T14:07:50Z
<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 14:07, 17 October 2024</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4">Line 4:</td>
<td colspan="2" class="diff-lineno">Line 4:</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.</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;">== Related tags and articles ==</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|TIBLAMBDA}}, {{TAG|REPORT}}</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>[[Category:Advanced molecular-dynamics sampling]][[Category:Files]]</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>[[Category:Advanced molecular-dynamics sampling]][[Category:Files]]</div></td></tr>
</table>
Karsai
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=27025&oldid=prev
Karsai at 14:03, 17 October 2024
2024-10-17T14:03:07Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<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 14:03, 17 October 2024</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</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>{{FILE|HESSEMAT}} defines the Hesse matrix in Cartesian coordinates (<math>\underline{\mathbf{H}}^\mathbf{x}</math> ) for the use in [[<del style="font-weight: bold; text-decoration: none;">:Category:</del>Thermodynamic integration with harmonic reference|Thermodynamic integration with harmonic reference]].</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>{{FILE|HESSEMAT}} defines the Hesse matrix in Cartesian coordinates (<math>\underline{\mathbf{H}}^\mathbf{x}</math> ) for the use in [[<ins style="font-weight: bold; text-decoration: none;">Thermodynamic integration#</ins>Thermodynamic integration with harmonic reference|Thermodynamic integration with harmonic reference]].</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>For a system containing <math> N</math> atoms, {{FILE|HESSEMAT}} has <math>(3N+1)(N+1)</math> lines.</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>For a system containing <math> N</math> atoms, {{FILE|HESSEMAT}} has <math>(3N+1)(N+1)</math> lines.</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>The first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</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 first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</div></td></tr>
</table>
Karsai
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=27024&oldid=prev
Karsai at 14:02, 17 October 2024
2024-10-17T14:02:47Z
<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 14:02, 17 October 2024</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l5">Line 5:</td>
<td colspan="2" class="diff-lineno">Line 5:</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.</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>[[Category:Advanced molecular-dynamics sampling]][[Category:<del style="font-weight: bold; text-decoration: none;">File</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:Advanced molecular-dynamics sampling]][[Category:<ins style="font-weight: bold; text-decoration: none;">Files</ins>]]</div></td></tr>
</table>
Karsai
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=27023&oldid=prev
Karsai at 14:02, 17 October 2024
2024-10-17T14:02:31Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<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 14:02, 17 October 2024</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4">Line 4:</td>
<td colspan="2" class="diff-lineno">Line 4:</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.</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;">[[Category:Advanced molecular-dynamics sampling]][[Category:File]]</ins></div></td></tr>
</table>
Karsai
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=22719&oldid=prev
Tbucko at 11:40, 2 November 2023
2023-11-02T11:40:11Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
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<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 11:40, 2 November 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>The first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</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 first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</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>The following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the eigenvector (in Cartesian coordinates) in a 3-column format.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the <ins style="font-weight: bold; text-decoration: none;">corresponding </ins>eigenvector (in Cartesian coordinates) in a 3-column format.</div></td></tr>
</table>
Tbucko
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=22718&oldid=prev
Tbucko at 11:38, 2 November 2023
2023-11-02T11:38:58Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 11:38, 2 November 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>The first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</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 first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</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>The following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/{\AA}<del style="font-weight: bold; text-decoration: none;"><math></del>^2</math>) and remaining and <math>N</math> lines the eigenvector (in Cartesian coordinates) in a 3-column format.</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>Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<ins style="font-weight: bold; text-decoration: none;"><math></ins>{\AA}^2</math>) and remaining and <math>N</math> lines the eigenvector (in Cartesian coordinates) in a 3-column format.</div></td></tr>
</table>
Tbucko
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=22717&oldid=prev
Tbucko at 11:37, 2 November 2023
2023-11-02T11:37:01Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 11:37, 2 November 2023</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;"><div>For a system containing <math> N</math> atoms, {{FILE|HESSEMAT}} has <math>(3N+1)(N+1)</math> lines.</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>For a system containing <math> N</math> atoms, {{FILE|HESSEMAT}} has <math>(3N+1)(N+1)</math> lines.</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>The first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</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 first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom.</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 following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom<ins style="font-weight: bold; text-decoration: none;">. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.</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;">Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/{\AA}<math>^2</math>) and remaining and <math>N</math> lines the eigenvector (in Cartesian coordinates) in a 3-column format</ins>.</div></td></tr>
</table>
Tbucko
https://vasp.at/wiki/index.php?title=HESSEMAT&diff=22716&oldid=prev
Tbucko at 11:08, 2 November 2023
2023-11-02T11:08:17Z
<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 11:08, 2 November 2023</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</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>{{FILE|HESSEMAT}}<del style="font-weight: bold; text-decoration: none;">) </del>defines the Hesse matrix in Cartesian coordinates for the use in [[:Category:Thermodynamic integration with harmonic reference|Thermodynamic integration with harmonic reference]].</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>{{FILE|HESSEMAT}} defines the Hesse matrix in Cartesian coordinates <ins style="font-weight: bold; text-decoration: none;">(<math>\underline{\mathbf{H}}^\mathbf{x}</math> ) </ins>for the use in [[:Category:Thermodynamic integration with harmonic reference|Thermodynamic integration with harmonic reference]]<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;">For a system containing <math> N</math> atoms, {{FILE|HESSEMAT}} has <math>(3N+1)(N+1)</math> lines.</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;">The first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math> (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.</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;">The following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom</ins>.</div></td></tr>
</table>
Tbucko