LOCPOT: Difference between revisions

Latest revision as of 15:42, 10 June 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 contains the total 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}}.
-Available up from VASP version 2.0.
+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.}}
-To write this file, the line
+== Related tags and articles ==
+{{TAG|LVACPOTAV}},
+{{TAG|LVTOT}},
+{{TAG|LVHAR}},
+{{TAG|WRT_POTENTIAL}},
+{{FILE|POT}}
- LVTOT = .TRUE.
-must exist in the {{TAG|INCAR}} file. In the present version, the only electrostatic part of the potential is written (exchange correlation is not added). This is desirable for the evaluation of the work-function, because the electrostatic potential converges more rapidly to the vacuum level than the total potential. However if the exchange correlation potential is to be included, change one line in main.F:
+[[Category:Files]][[Category:Output Files]][[Category:Electrostatics]][[Category:Potential]]
- ! comment out the following line to add  exchange correlation
- !         INFO%LEXCHG=-1
-          CALL POTLOK(...)
-Mind:
-Older versions might have had a different behavior, when they were retrieved from the server. Please always check yourself, whether main.F is working in the way you expect (simply search for ''LEXCHG=-1'' in main.F). If the line ''LEXCHG=-1'' is commented out, the exchange correlation is added. It is recommended to avoid wrap around errors, when evaluating {{TAG|LOCPOT}}. This can be done by specifying {{TAG|PREC}}=''High'' in the {{TAG|INCAR}} file.
-The data arrangement on the {{TAG|LOCPOT}} file is similar to that of the {{TAG|CHGCAR}} file.
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-[[The_VASP_Manual|Contents]]
-[[Category:Files]]