LVTOT

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.

Examples that use this tag

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