LVTOT: Difference between revisions
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{{TAGDEF|LVTOT|[logical]|.FALSE.}} | {{TAGDEF|LVTOT|[logical]|.FALSE.}} | ||
Description: {{TAG|LVTOT}} determines whether the total local potential is written to the {{FILE|LOCPOT}} file. If {{TAG|LVTOT}}=.TRUE., the sum of the ionic, Hartree and | Description: {{TAG|LVTOT}} determines whether the total local potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) is written to the {{FILE|LOCPOT}} file | ||
exchange correlation potential is written to the LOCPOT file. Please | |||
<math> | |||
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>V(\mathbf{r})</math> is the ionic potential, | |||
the second term is the Hartree potential and | |||
<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential. | |||
If {{TAG|LVTOT}}=.TRUE., the sum of the ionic, Hartree, and | |||
exchange-correlation potential is written to the {{FILE|LOCPOT}} file. Please | |||
also read the section on the tag {{TAG|LVHAR}} for further information. | also read the section on the tag {{TAG|LVHAR}} for further information. | ||
Revision as of 10:13, 15 February 2021
LVTOT = [logical]
Default: LVTOT = .FALSE.
Description: LVTOT determines whether the total local potential [math]\displaystyle{ V_{\text{LOCPOT}}(\mathbf{r}) }[/math] (in eV) is written to the LOCPOT file
[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 LVTOT=.TRUE., the sum of the ionic, Hartree, and exchange-correlation potential is written to the LOCPOT file. Please also read the section on the tag LVHAR for further information.