POT

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Revision as of 07:28, 7 February 2024 by Huebsch (talk | contribs) (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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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 blog.

Related tags and articles

LOCPOT, LVTOT, LVHAR, WRT_POTENTIAL