LVTOT: Difference between revisions

Revision as of 10:13, 15 February 2021

LVTOT = [logical]
Default: LVTOT = .FALSE.

Description: LVTOT determines whether the total local potential $V_{\text{LOCPOT}}(\mathbf{r})$ (in eV) is written to the LOCPOT file

${\displaystyle V_{\text{LOCPOT}}(\mathbf{r}) = V(\mathbf{r}) + \int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}+ V_{\text{XC}}(\mathbf{r}) }$

where $V(\mathbf{r})$ is the ionic potential, the second term is the Hartree potential and $V_{\text{XC}}(\mathbf{r})$ 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

@@ Line 1: / Line 1: @@
 {{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.