LOCPOT: Difference between revisions

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 $B_1$ , $B_2$ , and $B_3$ 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

V_{\text{XC}}(\mathbf{r})

. Please check this by searching for LEXCHG=-1 in main.F. If the line LEXCHG=-1 is commented out

V_{\text{XC}}(\mathbf{r})

is added otherwise it is not.

@@ Line 1: / Line 1: @@
-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]]