LVHAR: Difference between revisions

Latest revision as of 14:13, 6 February 2024

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

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

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

where $V_{\text{ionic}}(\mathbf {r} )$ is the ionic potential as mimicked by the pseudopotentials and $V_{\text{hartree}}(\mathbf {r} )$ 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 $V_{\text{ionic}}(\mathbf {r} )+V_{\text{hartree}}(\mathbf {r} )$ in VASP < 5.2.12.

@@ Line 1: / Line 1: @@
 {{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}}
-== Example Calculations using this Tag ==
+{{sc|LVHAR|Examples|Examples that use this tag}}
-{{TAG|Ni 111 surface high precision }}, {{TAG|NiO LSDA}}, {{TAG|partial DOS of CO on Ni 111 surface}}
-----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]]
+[[Category:INCAR tag]][[Category:Electrostatics]]