LVHAR: Difference between revisions
Tag: Manual revert |
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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