LOCPOT: Difference between revisions

Latest revision as of 07:12, 7 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 {{TAG|LOCPOT}} file stores  the local potential (in eV).
+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}}.
-To write this file, the line
+The format is similar to that of the {{TAG|CHGCAR}} file, but it does not have the same data arrangement.
+For spin-unpolarized calculations ({{TAG|ISPIN}}=1, {{TAG|LNONCOLLINEAR}}=F), it contains a single dataset with the scalar potential.
+For spin-polarized calculations ({{TAG|ISPIN}}=2), it contains two datasets: spin up and spin down.
+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]]).
+{{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.}}
- LVTOT = .TRUE.
+== Related tags and articles ==
+{{TAG|LVACPOTAV}},
+{{TAG|LVTOT}},
+{{TAG|LVHAR}},
+{{TAG|WRT_POTENTIAL}},
+{{FILE|POT}}
-must be set in the {{TAG|INCAR}} file. Depending on {{TAG|LVHAR}} the total local
-Kohn-Sham potential ({{TAG|LVHAR}}=.FALSE.) or the sum of the Hartree and ionic potential ({{TAG|LVHAR}}=.FALSE.) is written to the LOCPOT file. From VASP.5.2.12 onwards, {{TAG|LVTOT}}=.TRUE. writes the local potential ''including'' the exchange-correlation contribution on {{TAG|LOCPOT}}, since {{TAG|LVHAR}} defaults  to .FALSE.
-MIND: {{TAG|LVHAR}} was added at some point in vasp.5.1.12, please check whether your version supports this tag (the tag is written out at the beginning of the OUTCAR file).
+[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]]
-Versions not supporting {{TAG|LVHAR}} might write either the total Kohn-Sham potential or the electrostatic potential. Please check  main.F by searching for ''LEXCHG=-1'' in main.F. If the line ''LEXCHG=-1'' is commented out, the exchange-correlation potential is added, whereas if the line is present, only the electrostatic potential is written to the file.
-The {{TAG|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 (ISPIN=2), it contains two datasets: spin up and spin down.
-For noncollinear calculations (LNONCOLLINEAR=.TRUE.), it contains four datasets with spinor representation of the potential.
-----
-[[Category:Files]][[Category:Output Files]]