LOCPOT: Difference between revisions
No edit summary |
No edit summary |
||
| (5 intermediate revisions by 4 users not shown) | |||
| Line 4: | Line 4: | ||
For spin-unpolarized calculations ({{TAG|ISPIN}}=1, {{TAG|LNONCOLLINEAR}}=F), it contains a single dataset with the scalar potential. | 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 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# | 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#KnownIssue4|known issue 4: 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.}} | {{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.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
[[Restart and output files cheat sheet]] | |||
{{TAG|LVACPOTAV}}, | {{TAG|LVACPOTAV}}, | ||
{{TAG|LVTOT}}, | {{TAG|LVTOT}}, | ||
| Line 15: | Line 17: | ||
[[Category:Files]][[Category:Output | [[Category:Files]][[Category:Output files]][[Category:Electrostatics]][[Category:Potential]] | ||
Latest revision as of 10:50, 26 June 2026
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 [math]\displaystyle{ B_1 }[/math], [math]\displaystyle{ B_2 }[/math], and [math]\displaystyle{ B_3 }[/math] in the basis defined by SAXIS (see known issue 4: 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 [math]\displaystyle{ V_{\text{XC}}(\mathbf{r}) }[/math]. Please check this by searching for LEXCHG=-1 in main.F. If the line LEXCHG=-1 is commented out [math]\displaystyle{ V_{\text{XC}}(\mathbf{r}) }[/math] is added otherwise it is not. |