LVTOT: Difference between revisions

Latest revision as of 11:00, 6 February 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.

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

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 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_{\text{ionic}}(\mathbf{r}) +
+\int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}+
+V_{\text{xc}}(\mathbf{r})
+</math>
+where <math>V_{\text{ionic}}(\mathbf{r})</math> is the ionic potential,
+the second term is the Hartree potential, and
+<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.
+== Related tags and articles ==
+[[Computing the work function]], {{TAG|LVHAR}}, {{FILE|LOCPOT}}, {{TAG|WRT_POTENTIAL}}, {{TAG|LVACPOTAV}}, {{FILE|POT}}
 {{sc|LVTOT|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR]][[Category:Electronic Minimization]]
+[[Category:INCAR tag]][[Category:Electronic minimization]]