LVHAR: Difference between revisions
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Tag: Manual revert |
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{{TAGDEF|LVHAR|[logical]|.FALSE.}} | {{TAGDEF|LVHAR|[logical]|.FALSE.}} | ||
Description | Description: Determines whether the local potential <math>V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r}) </math> (in eV) is written to the {{FILE|LOCPOT}} file. | ||
---- | |||
<math> | |||
V_{\text{ionic}}(\mathbf{r})+V_{\text{hartree}}(\mathbf{r}) = | |||
V_{\text{ionic}}(\mathbf{r}) + | |||
\int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'} | |||
</math> | |||
where <math>V_{\text{ionic}}(\mathbf{r})</math> is the ionic potential as mimicked by the pseudopotentials and <math>V_{\text{hartree}}(\mathbf{r})</math> is the Hartree potential. | |||
The local potential is written to the {{FILE|LOCPOT}} file and hence to the same file as the local potential for {{TAG|LVTOT}}=T. Carefully check that the {{FILE|LOCPOT}} file contains the potential you expect. | |||
{{TAG|WRT_POTENTIAL}} also gives access to the ionic and Hartree potentials and offers more options. | |||
{{NB|warning|Setting {{TAG|LVHAR}}{{=}}True will set {{TAG|LVTOT}}{{=}}False.}} | |||
See {{TAG|LOCPOT}} to find out how to write | See {{TAG|LOCPOT}} to find out how to write <math>V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r}) </math> in VASP < 5.2.12. | ||
== Related tags and articles == | |||
[[Computing the work function]], {{TAG|LVTOT}}, {{FILE|LOCPOT}}, {{TAG|WRT_POTENTIAL}}, {{TAG|LVACPOTAV}} | |||
{{sc|LVHAR|Examples|Examples that use this tag}} | {{sc|LVHAR|Examples|Examples that use this tag}} | ||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Electrostatics]][[Category:Potential]] |
Latest revision as of 15:42, 10 June 2024
LVHAR = [logical]
Default: LVHAR = .FALSE.
Description: Determines whether the local potential Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r}) } (in eV) is written to the LOCPOT file.
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V_{\text{ionic}}(\mathbf{r})+V_{\text{hartree}}(\mathbf{r}) = V_{\text{ionic}}(\mathbf{r}) + \int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'} }
where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V_{\text{ionic}}(\mathbf{r})} is the ionic potential as mimicked by the pseudopotentials and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V_{\text{hartree}}(\mathbf{r})} is the Hartree potential.
The local potential is written to the LOCPOT file and hence to the same file as the local potential for LVTOT=T. Carefully check that the LOCPOT file contains the potential you expect. WRT_POTENTIAL also gives access to the ionic and Hartree potentials and offers more options.
Warning: Setting LVHAR=True will set LVTOT=False. |
See LOCPOT to find out how to write Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r}) } in VASP < 5.2.12.
Related tags and articles
Computing the work function, LVTOT, LOCPOT, WRT_POTENTIAL, LVACPOTAV