LVHAR: Difference between revisions

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


Description: This tag determines whether the total local potential (saved in the file {{TAG|LOCPOT}}) contains the entire local potential (ionic + Hartree + exchange correlation) or the electrostatic contributions only (ionic +  Hartree).
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.
----
<math>
V_{\text{ionic}}(\mathbf{r})+V_{\text{hartree}}(\mathbf{r}) =
V_{\text{ionic}}(\mathbf{r}) +  
\int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}
</math>


----
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.
This tag is available in VASP.5.2.12 and newer version. Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential.
 
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.
{{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}}


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


[[Category:INCAR]][[Category:Electronic Minimization]]
[[Category:INCAR tag]][[Category:Electrostatics]][[Category:Potential]]

Latest revision as of 15:42, 10 June 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