LVHAR: Difference between revisions
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<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential. | <math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential. | ||
If {{TAG|LVHAR}}=.TRUE. is set in the INCAR file, the file [[LOCPOT]] is written without the <math>V_{\text{XC}}(\mathbf{r})</math> contribution. | If {{TAG|LVHAR}}=.TRUE. is set in the INCAR file, the file [[LOCPOT]] is written without the <math>V_{\text{XC}}(\mathbf{r})</math> contribution being added up. | ||
Use {{TAG|LVTOT}}=.TRUE. to include <math>V_{\text{XC}}(\mathbf{r})</math> contribution. | Use {{TAG|LVTOT}}=.TRUE. to include <math>V_{\text{XC}}(\mathbf{r})</math> contribution. | ||
Revision as of 10:15, 15 February 2021
LVHAR = [logical]
Default: LVHAR = .FALSE.
Description (for VASP.5.2.12 and higher): The potential [math]\displaystyle{ V_{\text{LOCPOT}}(\mathbf{r}) }[/math] (in eV) written to the LOCPOT file is
[math]\displaystyle{ V_{\text{LOCPOT}}(\mathbf{r}) = V(\mathbf{r}) + \int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}+ V_{\text{XC}}(\mathbf{r}) }[/math]
where [math]\displaystyle{ V(\mathbf{r}) }[/math] is the ionic potential, the second term is the Hartree potential and [math]\displaystyle{ V_{\text{XC}}(\mathbf{r}) }[/math] is the exchange-correlation potential.
If LVHAR=.TRUE. is set in the INCAR file, the file LOCPOT is written without the [math]\displaystyle{ V_{\text{XC}}(\mathbf{r}) }[/math] contribution being added up. Use LVTOT=.TRUE. to include [math]\displaystyle{ V_{\text{XC}}(\mathbf{r}) }[/math] contribution.
See LOCPOT to find out how to not include the [math]\displaystyle{ V_{\text{XC}}(\mathbf{r}) }[/math] in older versions of VASP.