LVHAR: Difference between revisions

Revision as of 10:11, 15 February 2021

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

Description (for VASP.5.2.12 and higher): The potential $V_{\text{LOCPOT}}(\mathbf {r} )$ (in eV) written to the LOCPOT file is

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

where $V(\mathbf {r} )$ is the ionic potential, the second term is the Hartree potential and $V_{\text{XC}}(\mathbf {r} )$ is the exchange-correlation potential.

If LVHAR=.TRUE. is set in the INCAR file, the file LOCPOT is written without the $V_{\text{XC}}(\mathbf {r} )$ contribution. Use LVTOT=.TRUE. to include $V_{\text{XC}}(\mathbf {r} )$ contribution.

See LOCPOT to find out how to not include the $V_{\text{XC}}(\mathbf {r} )$ in older versions of VASP.

Examples that use this tag

@@ Line 1: / Line 1: @@
 {{TAGDEF|LVHAR|[logical]|.FALSE.}}
-Description (for VASP.5.2.12 and higher): This tag determines whether the total local potential (saved to the file {{TAG|LOCPOT}}) contains the entire local Kohn-Sham potential (ionic + Hartree + exchange correlation) or the electrostatic contributions only (ionic +  Hartree, {{TAG|LVHAR}}=.TRUE.). If {{TAG|LVHAR}}=.TRUE. is set in the INCAR file, the file {{TAG|LOCPOT}} is written and it contains only
+Description (for VASP.5.2.12 and higher):
-the electrostatic contribution to the local potential.
+The potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) written to the [[LOCPOT]] file is
-Use {{TAG|LVTOT}}=.TRUE. to include the exchange correlation contribution to the local potential as well.
+<math>
+V_{\text{LOCPOT}}(\mathbf{r}) =
+V(\mathbf{r}) +
+\int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}+
+V_{\text{XC}}(\mathbf{r})
+</math>
+where <math>V(\mathbf{r})</math> is the ionic 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.
+Use {{TAG|LVTOT}}=.TRUE. to include <math>V_{\text{XC}}(\mathbf{r})</math> contribution.
 ----
-This tag is available in VASP.5.2.12 and newer versions.
 <!--
-Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential.
+Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange-correlation potential.
 -->
-See {{TAG|LOCPOT}} to find out how to write only the electrostatic contributions on LOCPOT for older versions of VASP.
+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}}