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 <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>
<math>
V_{\text{LOCPOT}}(\mathbf{r}) =  
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'}+
\int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}+
V_{\text{XC}}(\mathbf{r})
V_{\text{xc}}(\mathbf{r})
</math>
</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}}
{{sc|LVTOT|Examples|Examples that use this tag}}
----
----


[[Category:INCAR]][[Category:Electronic Minimization]]
[[Category:INCAR tag]][[Category:Electronic ground-state properties]][[Category:Potential]]

Latest revision as of 14:29, 17 October 2024

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

Description: Determines whether the total local potential (in eV) is written to the LOCPOT file.


where is the ionic potential, the second term is the Hartree potential, and is the (semi-)local exchange-correlation potential.

If LVTOT=.TRUE., the 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.

Related tags and articles

Computing the work function, LVHAR, LOCPOT, WRT_POTENTIAL, LVACPOTAV, POT

Examples that use this tag