KPOINTS OPT: Difference between revisions

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:

The KPOINTS file must contain a uniform k mesh, when the 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 (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, HFRCUT=-1 should be used.

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

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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.
-*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 for calculations with {{FILE|KPOINTS_OPT}}. Instead, {{TAG|HFRCUT}}{{=}}-1 should be used.}}
+*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.
 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''.