POT: Difference between revisions
(Created page with "The {{FILE|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG|LVTOT}}=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method. For {{TAG|LVTOT}}=T and {{TAG|LH5}}=T, the content of the {{FILE|POT}} file is written to the restart file {{FILE|vaspwave.h5}} instead. If you are interested in the local potential as a...") |
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If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the {{FILE|LOCPOT}} file and/or setting {{TAG|WRT_POTENTIAL}}. | If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the {{FILE|LOCPOT}} file and/or setting {{TAG|WRT_POTENTIAL}}. | ||
The format is similar to that of the {{TAG|LOCPOT}} file but it additionally contains the augmentation part at the end of each | The format is similar to that of the {{TAG|LOCPOT}} file but it additionally contains the augmentation part at the end of each block. | ||
== Related tags and articles == | == Related tags and articles == | ||
{{ | {{FILE|LOCPOT}}, | ||
{{TAG|LVTOT}}, | {{TAG|LVTOT}}, | ||
{{TAG|LVHAR}}, | {{TAG|LVHAR}}, | ||
{{TAG|WRT_POTENTIAL}} | {{TAG|WRT_POTENTIAL}} | ||
[[Category:Files]][[Category:Output files]] | [[Category:Files]][[Category:Output files]][[Category:Potential]] | ||
Latest revision as of 15:42, 10 June 2024
The POT file contains the local potential (in eV), including the augmentation part. It is written if LVTOT=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method.
For LVTOT=T and LH5=T, the content of the POT file is written to the restart file vaspwave.h5 instead.
If you are interested in the local potential as a quantity (and not interested in restarting a calculation), we recommend the LOCPOT file and/or setting WRT_POTENTIAL.
The format is similar to that of the LOCPOT file but it additionally contains the augmentation part at the end of each block.