KPOINTS OPT: Difference between revisions
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{{DISPLAYTITLE:KPOINTS_OPT}} | |||
{{FILE|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 {{FILE|KPOINTS}} file. VASP first performs a self-consistent calculation using the '''k''' points specified in the {{FILE|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 {{FILE|KPOINTS_OPT}} file. | {{FILE|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 {{FILE|KPOINTS}} file. VASP first performs a self-consistent calculation using the '''k''' points specified in the {{FILE|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 {{FILE|KPOINTS_OPT}} file. | ||
{{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.}} | ||
Revision as of 10:09, 19 January 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 and corresponding fields in the vaspout.h5 file indicated by the keyword kpoints_opt.
| Mind: Available as of VASP 6.3.0. |