KPOINTS OPT: Difference between revisions
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{{DISPLAYTITLE:KPOINTS_OPT}} | {{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. | |||
*In the case of a functional using the long-range Hartree-Fock exchange (e.g., unscreened hybrid functionals), the default method for treating the Coulomb singularity ({{TAG|HFRCUT}}{{=}}0) is not adapted to do so for states at k-points that have not been included in the calculation of the Fock potential. Instead, {{TAG|HFRCUT}}{{=}}-1 should be used.}} | |||
{{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 == | ||
{{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 14:29, 22 July 2024
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:
|
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