LOCPOT: Difference between revisions

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{{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.}}
{{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.}}


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

Revision as of 05:45, 29 July 2022

The LOCPOT file stores the local potential (in eV) given by:

where is the ionic potential, the second term is the Hartree potential and is the exchange-correlation potential.

To write this file, LVTOT=.TRUE. or LVHAR=.TRUE. must be set in the INCAR file. If LVHAR=.TRUE. the is not included in .

The LOCPOT file format is similar to that of the 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.

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.