LVHAR: Difference between revisions

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{{TAGDEF|LVHAR|[logical]|.FALSE.}}
{{TAGDEF|LVHAR|[logical]|.FALSE.}}


Description (for VASP.5.2.12 and higher):  
Description: Determines whether the local potential <math>V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r}) </math> (in eV) is written to the {{FILE|LOCPOT}} file.
The potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) written to the [[LOCPOT]] file is
----
 
<math>
<math>
V_{\text{LOCPOT}}(\mathbf{r}) =  
V_{\text{ionic}}(\mathbf{r})+V_{\text{hartree}}(\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})
</math>
</math>


where <math>V(\mathbf{r})</math> is the ionic potential,
where <math>V_{\text{ionic}}(\mathbf{r})</math> is the ionic potential as mimicked by the pseudopotentials and <math>V_{\text{hartree}}(\mathbf{r})</math> is the Hartree potential.
the second term is the Hartree potential and  
<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential.


If {{TAG|LVHAR}}=.TRUE. is set in the INCAR file, the file [[LOCPOT]] is written without the <math>V_{\text{XC}}(\mathbf{r})</math> contribution being added up.
The local potential is written to the {{FILE|LOCPOT}} file and hence to the same file as the local potential for {{TAG|LVTOT}}=T. Carefully check that the {{FILE|LOCPOT}} file contains the potential you expect.
Use {{TAG|LVTOT}}=.TRUE. to include <math>V_{\text{XC}}(\mathbf{r})</math> contribution.
{{TAG|WRT_POTENTIAL}} also gives access to the ionic and Hartree potentials and offers more options.
{{NB|warning|Setting {{TAG|LVHAR}}{{=}}True will set {{TAG|LVTOT}}{{=}}False.}}
See {{TAG|LOCPOT}} to find out how to write <math>V_{\text{ionic}}(\mathbf{r}) +V_{\text{hartree}}(\mathbf{r}) </math> in VASP < 5.2.12.


----
== Related tags and articles ==
<!--
[[Computing the work function]], {{TAG|LVTOT}}, {{FILE|LOCPOT}}, {{TAG|WRT_POTENTIAL}}, {{TAG|LVACPOTAV}}
Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange-correlation potential.
-->
See [[LOCPOT]] to find out how to not include the <math>V_{\text{XC}}(\mathbf{r})</math> in older versions of VASP.


{{sc|LVHAR|Examples|Examples that use this tag}}
{{sc|LVHAR|Examples|Examples that use this tag}}
----


[[Category:INCAR tag]][[Category:Electronic minimization]]
[[Category:INCAR tag]][[Category:Electrostatics]]

Revision as of 14:13, 6 February 2024

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

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


where is the ionic potential as mimicked by the pseudopotentials and is the Hartree potential.

The local potential is written to the LOCPOT file and hence to the same file as the local potential for LVTOT=T. Carefully check that the LOCPOT file contains the potential you expect. WRT_POTENTIAL also gives access to the ionic and Hartree potentials and offers more options.

Warning: Setting LVHAR=True will set LVTOT=False.

See LOCPOT to find out how to write in VASP < 5.2.12.

Related tags and articles

Computing the work function, LVTOT, LOCPOT, WRT_POTENTIAL, LVACPOTAV

Examples that use this tag