LVTOT: Difference between revisions

Latest revision as of 14:29, 17 October 2024

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

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

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

where $V_{\text{ionic}}(\mathbf{r})$ is the ionic potential, the second term is the Hartree potential, and $V_{\text{xc}}(\mathbf{r})$ is the (semi-)local exchange-correlation potential.

If LVTOT=.TRUE., the $V_{\text{LOCPOT}}(\mathbf{r})$ is written to the LOCPOT file and the POT file. The POT file additionally contains the augmentation part.

Warning: LVHAR=T changes the content of the LOCPOT file.

WRT_POTENTIAL also gives access to the total local potential and offers more options.

@@ Line 1: / Line 1: @@
 {{TAGDEF|LVTOT|[logical]|.FALSE.}}
-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
+Description: Determines whether the total local potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) is written to the {{FILE|LOCPOT}} file.
+----
 <math>
 V_{\text{LOCPOT}}(\mathbf{r}) =
-V(\mathbf{r}) +
+V_{\text{ionic}}(\mathbf{r}) +
 \int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}+
-V_{\text{XC}}(\mathbf{r})
+V_{\text{xc}}(\mathbf{r})
 </math>
-where <math>V(\mathbf{r})</math> is the ionic potential,
+where <math>V_{\text{ionic}}(\mathbf{r})</math> is the ionic potential,
-the second term is the Hartree potential and
+the second term is the Hartree potential, and
-<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential.
+<math>V_{\text{xc}}(\mathbf{r})</math> is the (semi-)local exchange-correlation potential.
+If {{TAG|LVTOT}}=.TRUE., the <math>V_{\text{LOCPOT}}(\mathbf{r})</math> is written to the {{FILE|LOCPOT}} file and the {{FILE|POT}} file. The {{FILE|POT}} file additionally contains the augmentation part.
+{{NB|warning|{{TAG|LVHAR}}{{=}}T changes the content of the {{FILE|LOCPOT}} file.}}
+{{TAG|WRT_POTENTIAL}} also gives access to the total local potential and offers more options.
-If {{TAG|LVTOT}}=.TRUE., the sum of the ionic, Hartree, and
+== Related tags and articles ==
-exchange-correlation potential is written to the {{FILE|LOCPOT}} file. Please
+[[Computing the work function]], {{TAG|LVHAR}}, {{FILE|LOCPOT}}, {{TAG|WRT_POTENTIAL}}, {{TAG|LVACPOTAV}}, {{FILE|POT}}
-also read the section on the tag {{TAG|LVHAR}} for further information.
 {{sc|LVTOT|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR tag]][[Category:Electronic minimization]]
+[[Category:INCAR tag]][[Category:Electronic ground-state properties]][[Category:Potential]]