KPOINTS OPT: Difference between revisions
No edit summary |
No edit summary |
||
| Line 6: | Line 6: | ||
{{NB|mind| Available as of VASP 6.3.0.}} | {{NB|mind| Available as of VASP 6.3.0.}} | ||
== Related tags and sections == | == Related tags and sections == | ||
{{FILE|KPOINTS}}, {{TAG|KSPACING}}, {{FILE|PROCAR_OPT}}, {{TAG|KPOINTS_OPT_NKBATCH}} | {{TAG|LKPOINTS_OPT}}, {{FILE|KPOINTS}}, {{TAG|KSPACING}}, {{FILE|PROCAR_OPT}}, {{TAG|KPOINTS_OPT_NKBATCH}} | ||
[[Category:VASP]][[Category:Files]][[Category:Input files]][[Category:Band structure]] | [[Category:VASP]][[Category:Files]][[Category:Input files]][[Category:Band structure]] | ||
Latest revision as of 15:45, 30 December 2022
KPOINTS_OPT is an optional input file to perform an additional one-shot calculation after self-consistency is reached. The format is the same as for the KPOINTS file. VASP first performs a self-consistent calculation using the k points specified in the KPOINTS file and then performs an additional one-shot calculation to obtain the Kohn–Sham orbitals and eigenenergies at the k points specified in the KPOINTS_OPT file.
| Important: The KPOINTS file must contain a uniform k mesh, when the KPOINTS_OPT file should be used afterward. |
KPOINTS_OPT is read automatically when present. To avoid this, set LKPOINTS_OPT=.FALSE. in the INCAR file.
VASP writes the PROCAR_OPT file when LORBIT>10 and corresponding fields in the vaspout.h5 file indicated by the keyword kpoints_opt.
| Mind: Available as of VASP 6.3.0. |
Related tags and sections
LKPOINTS_OPT, KPOINTS, KSPACING, PROCAR_OPT, KPOINTS_OPT_NKBATCH