LOCPOT: Difference between revisions

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The [[LOCPOT]] file stores the local potential <math>V_{\text{LOCPOT}}(\mathbf{r})</math> (in eV) given by:
The {{FILE|LOCPOT}} file stores the local potential (in eV). The definition of the written local potential depends on the settings for {{TAG|LVTOT}}, {{TAG|LVHAR}}, and {{TAG|WRT_POTENTIAL}}.


<math>
The format is similar to that of the {{TAG|CHGCAR}} file, but it does not have the same data arrangement.
V_{\text{LOCPOT}}(\mathbf{r}) =
For spin-unpolarized calculations ({{TAG|ISPIN}}=1, {{TAG|LNONCOLLINEAR}}=F), it contains a single dataset with the scalar potential.
V(\mathbf{r}) +
For spin-polarized calculations ({{TAG|ISPIN}}=2), it contains two datasets: spin up and spin down.
\int \frac{n(\mathbf{r'})}{|\mathbf{r}-\mathbf{r'}|}d\mathbf{r'}+
For noncollinear calculations ({{TAG|LNONCOLLINEAR}}=T), it contains four datasets in the spinor representation of the potential. In other words, it contains the scalar potential and the B-field-like potential <math>B_1</math>, <math>B_2</math>, and <math>B_3</math> in the basis defined by {{TAG|SAXIS}} (see [[Known_issues#ncl-LOCPOT|LOCPOT-format issue for VASP<6.4.3]]).
V_{\text{XC}}(\mathbf{r})
{{NB|warning|Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG{{=}}-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG{{=}}-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.}}
</math>


where <math>V(\mathbf{r})</math> is the ionic potential,
== Related tags and articles ==
the second term is the Hartree potential and
{{TAG|LVACPOTAV}},
<math>V_{\text{XC}}(\mathbf{r})</math> is the exchange-correlation potential.
{{TAG|LVTOT}},
{{TAG|LVHAR}},
{{TAG|WRT_POTENTIAL}}


To write this file, {{TAG|LVTOT}}=.TRUE. or {{TAG|LVHAR}}=.TRUE. must be set in the [[INCAR]] file.
If {{TAG|LVHAR}}=.TRUE. the <math>V_{\text{XC}}(\mathbf{r})</math> is not included in <math>V_{\text{LOCPOT}}(\mathbf{r})</math>.
The [[LOCPOT]] file format is similar to that of the {{TAG|CHGCAR}} file but it does not have the same data arrangement.
For spin unpolarized calculations it contains a single dataset with the potential.
For collinear spin calculations ({{TAG|ISPIN}}=2), it contains two datasets: spin up and spin down.
For noncollinear calculations ({{TAG|LNONCOLLINEAR}}=.TRUE.), it contains four datasets with spinor representation of the potential.
{{NB|warning|Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting {{TAG|LVHAR}} might or not add <math>V_{\text{XC}}(\mathbf{r})</math>. Please check this by searching for <tt>LEXCHG{{=}}-1</tt> in <tt>main.F</tt>. If the line <tt>LEXCHG{{=}}-1</tt> is commented out <math>V_{\text{XC}}(\mathbf{r})</math> is added otherwise it is not.}}


[[Category:Files]] [[Category:Output Files]]
[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]]

Revision as of 11:16, 6 February 2024

The LOCPOT file stores the local potential (in eV). The definition of the written local potential depends on the settings for LVTOT, LVHAR, and WRT_POTENTIAL.

The format is similar to that of the CHGCAR file, but it does not have the same data arrangement. For spin-unpolarized calculations (ISPIN=1, LNONCOLLINEAR=F), it contains a single dataset with the scalar potential. For spin-polarized calculations (ISPIN=2), it contains two datasets: spin up and spin down. For noncollinear calculations (LNONCOLLINEAR=T), it contains four datasets in the spinor representation of the potential. In other words, it contains the scalar potential and the B-field-like potential , , and in the basis defined by SAXIS (see LOCPOT-format issue for VASP<6.4.3).

Warning: Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting LVHAR might or not add . Please check this by searching for LEXCHG=-1 in main.F. If the line LEXCHG=-1 is commented out is added otherwise it is not.

Related tags and articles

LVACPOTAV, LVTOT, LVHAR, WRT_POTENTIAL