KPOINTS OPT: Difference between revisions
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{{NB|important| The {{FILE|KPOINTS}} file must contain a uniform '''k''' mesh, when the {{FILE|KPOINTS_OPT}} file should be used afterward.}} | {{NB|important| The {{FILE|KPOINTS}} file must contain a uniform '''k''' mesh, when the {{FILE|KPOINTS_OPT}} file should be used afterward.}} | ||
{{FILE|KPOINTS_OPT}} is read automatically when present. To avoid this, set {{TAG|LKPOINTS_OPT}}<code>=.FALSE.</code> in the {{FILE|INCAR}} file. | {{FILE|KPOINTS_OPT}} is read automatically when present. To avoid this, set {{TAG|LKPOINTS_OPT}}<code>=.FALSE.</code> in the {{FILE|INCAR}} file. | ||
VASP writes the {{FILE|PROCAR_OPT}} file when {{TAG|LORBIT}} | VASP writes the {{FILE|PROCAR_OPT}} file when {{TAG|LORBIT}}>10 and corresponding fields in the {{FILE|vaspout.h5}} file indicated by the keyword ''kpoints_opt''. | ||
{{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 == | ||
Revision as of 16:31, 2 November 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. |