https://vasp.at/wiki/index.php?action=history&feed=atom&title=TAUCAR 2026-04-26T03:20:20Z Revision history for this page on the wiki MediaWiki 1.43.8 https://vasp.at/wiki/index.php?title=TAUCAR&diff=34616&oldid=prev 2026-03-11T12:58:15Z

<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 12:58, 11 March 2026</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>The {{FILE|TAUCAR}} file stores <del style="font-weight: bold; text-decoration: none;">the </del>kinetic-energy density &lt;math&gt;\<del style="font-weight: bold; text-decoration: none;">tau</del>&lt;/math&gt; <del style="font-weight: bold; text-decoration: none;">for a </del>[[<del style="font-weight: bold; text-decoration: none;">METAGGA|metaGGA</del>]] <del style="font-weight: bold; text-decoration: none;">calculation</del>. <del style="font-weight: bold; text-decoration: none;">It </del>is written by default for <del style="font-weight: bold; text-decoration: none;">metaGGAs ({{TAG</del>|<del style="font-weight: bold; text-decoration: none;">LTAU}})</del>, but it can be <del style="font-weight: bold; text-decoration: none;">avoided together with the </del>{{<del style="font-weight: bold; text-decoration: none;">FILE</del>|<del style="font-weight: bold; text-decoration: none;">CHGCAR}} using {{TAG</del>|<del style="font-weight: bold; text-decoration: none;">LCHARG</del>}}. The kinetic energy density can also be redirected to {{FILE|vaspwave.h5}} using {{TAG|LH5}}.  </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 {{FILE|TAUCAR}} file stores kinetic-energy density  </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>&lt;math&gt;\<ins style="font-weight: bold; text-decoration: none;">tilde \tau_{\sigma\sigma'} = \frac{\hbar^2}{2m} \sum_{n\mathbf{k}} f_{n\mathbf{k}} \mathbf{\nabla} \tilde \psi_{n\mathbf{k}\sigma} \cdot \nabla \tilde \psi_{n\mathbf{k}\sigma'}&lt;/math&gt; </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;">in VASP units (eV &lt;math&gt;\AA^{-3}&lt;/math&gt;), i.e. the valence contribution of the pseudo expectation value on the plane-wave grid. Here, &lt;math&gt;\mathbf{\nabla} \tilde \psi_{n\mathbf{k}\sigma}</ins>&lt;/math&gt; <ins style="font-weight: bold; text-decoration: none;">is the gradient of the pseudo Kohn-Sham orbitals within the </ins>[[<ins style="font-weight: bold; text-decoration: none;">PAW method</ins>]]. <ins style="font-weight: bold; text-decoration: none;">The {{FILE|TAUCAR}} file </ins>is written by default for <ins style="font-weight: bold; text-decoration: none;">a [[METAGGA</ins>|<ins style="font-weight: bold; text-decoration: none;">metaGGA]] calculation</ins>, but it can <ins style="font-weight: bold; text-decoration: none;">also </ins>be <ins style="font-weight: bold; text-decoration: none;">written for [[XC functionals]] that are independent of &lt;math&gt;\tau&lt;/math&gt; by setting </ins>{{<ins style="font-weight: bold; text-decoration: none;">TAG</ins>|<ins style="font-weight: bold; text-decoration: none;">LTAU</ins>|<ins style="font-weight: bold; text-decoration: none;">T</ins>}}. The kinetic energy density can also be redirected to {{FILE|vaspwave.h5}} using {{TAG|LH5}}.</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;">To avoid writing &lt;math&gt;\tau&lt;/math&gt; for a [[METAGGA|metaGGA]] calculation use {{TAG|LCHARG|F}}. This controls the writing of both the charge density and the kinetic energy density.  </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 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 {{FILE|TAUCAR}} file (together with the {{FILE|CHGCAR}} file) can be read to restart a calculation ({{TAG|ICHARG}}).</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 {{FILE|TAUCAR}} file (together with the {{FILE|CHGCAR}} file) can be read to restart a calculation ({{TAG|ICHARG}}).</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|tip|We recommend starting from the density files when repeatedly restarting with small changes in the input parameters, e.g., the &#039;&#039;&#039;k&#039;&#039;&#039;-point mesh ({{FILE|KPOINTS}}).}}</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|tip|We recommend starting from the density files when repeatedly restarting with small changes in the input parameters, e.g., the &#039;&#039;&#039;k&#039;&#039;&#039;-point mesh ({{FILE|KPOINTS}}).}}</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|mind|Available as of VASP 6.6.}}</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|mind|Available as of VASP 6.6.}}</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;">== Format ==</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 format is the same as the {{FILE|CHGCAR}} file except for the lack of augmentation occupancies. In other words the {{FILE|TAUCAR}} file consists of the following block:</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;"></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;">* Structure in {{FILE|POSCAR}} format</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;">* FFT-grid dimensions {{TAG|NGXF}}, {{TAG|NGYF}}, {{TAG|NGZF}}</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;">* Kinetic energy density</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;"></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;">=== Magnetic calculations ===</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;"></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 magnetic calculations, the {{FILE|TAUCAR}} file contains additional data blocks for the magnetic part of &lt;math&gt;\tau&lt;/math&gt;. In particular, for spin-polarized calculations ({{TAG|ISPIN}}=2), the first set contains the total kinetic energy density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). For noncollinear calculation ({{TAG|LNONCOLLINEAR}}=T), it contains the total charge density and the magnetic part &lt;math&gt;\tau_m&lt;/math&gt; in the spinor basis set by {{TAG|SAXIS}}.</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> <!-- diff cache key mediawiki-vw:diff:1.41:old-34607:rev-34616:php=table --> </table>

Huebsch https://vasp.at/wiki/index.php?title=TAUCAR&diff=34607&oldid=prev 2026-03-10T14:12:50Z

<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 14:12, 10 March 2026</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>The {{FILE|TAUCAR}} file (together with the {{FILE|CHGCAR}} file) can be read to restart a calculation ({{TAG|ICHARG}}).</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 {{FILE|TAUCAR}} file (together with the {{FILE|CHGCAR}} file) can be read to restart a calculation ({{TAG|ICHARG}}).</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|tip|We recommend starting from the density files when repeatedly restarting with small changes in the input parameters, e.g., the &#039;&#039;&#039;k&#039;&#039;&#039;-point mesh ({{FILE|KPOINTS}}).}}</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{NB|tip|We recommend starting from the density files when repeatedly restarting with small changes in the input parameters, e.g., the &#039;&#039;&#039;k&#039;&#039;&#039;-point mesh ({{FILE|KPOINTS}}).}}</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|Available as of VASP 6.6.}}</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> <!-- diff cache key mediawiki-vw:diff:1.41:old-34606:rev-34607:php=table --> </table>

Huebsch https://vasp.at/wiki/index.php?title=TAUCAR&diff=34606&oldid=prev 2026-03-10T14:12:00Z

<p>Created page with &quot;The {{FILE|TAUCAR}} file stores the kinetic-energy density &lt;math&gt;\tau&lt;/math&gt; for a <a href="/wiki/METAGGA" title="METAGGA">metaGGA</a> calculation. It is written by default for metaGGAs ({{TAG|LTAU}}), but it can be avoided together with the {{FILE|CHGCAR}} using {{TAG|LCHARG}}. The kinetic energy density can also be redirected to {{FILE|vaspwave.h5}} using {{TAG|LH5}}. The {{FILE|TAUCAR}} file (together with the {{FILE|CHGCAR}} file) can be read to restart a calculation ({{TAG|ICHARG}}). {{NB|tip|We...&quot;</p> <p><b>New page</b></p><div>The {{FILE|TAUCAR}} file stores the kinetic-energy density &lt;math&gt;\tau&lt;/math&gt; for a [[METAGGA|metaGGA]] calculation. It is written by default for metaGGAs ({{TAG|LTAU}}), but it can be avoided together with the {{FILE|CHGCAR}} using {{TAG|LCHARG}}. The kinetic energy density can also be redirected to {{FILE|vaspwave.h5}} using {{TAG|LH5}}. <br /> The {{FILE|TAUCAR}} file (together with the {{FILE|CHGCAR}} file) can be read to restart a calculation ({{TAG|ICHARG}}).<br /> {{NB|tip|We recommend starting from the density files when repeatedly restarting with small changes in the input parameters, e.g., the &#039;&#039;&#039;k&#039;&#039;&#039;-point mesh ({{FILE|KPOINTS}}).}}<br /> <br /> == Related tags and articles ==<br /> {{FILE|CHGCAR}},<br /> {{TAG|LTAU}},<br /> {{TAG|ICHARG}},<br /> <br /> FFT-grid dimensions: {{TAG|ENCUT}}, {{TAG|NGXF}}, {{TAG|NGYF}}, {{TAG|NGZF}}<br /> <br /> <br /> [[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Electronic ground-state properties]]</div>

Huebsch