ENCUTFOCK: Difference between revisions
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{{TAG|PREC}}, | {{TAG|PREC}}, | ||
{{TAG|ENCUT}}, | {{TAG|ENCUT}}, | ||
[[list_of_hybrid_functionals| | [[list_of_hybrid_functionals|List of hybrid functionals]], | ||
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]] | |||
{{sc|ENCUTFOCK|Examples|Examples that use this tag}} | {{sc|ENCUTFOCK|Examples|Examples that use this tag}} | ||
Latest revision as of 09:14, 18 October 2023
ENCUTFOCK = [real]
Default: none
Description: The ENCUTFOCK tag sets the energy cutoff that determines the FFT grids used by the Hartree-Fock routines.
The flag ENCUTFOCK is no longer supported in VASP.5.2.4 and newer versions. Please use PRECFOCK instead.
The only sensible value for ENCUTFOCK is ENCUTFOCK=0.
This implies that the smallest possible FFT grid, which just encloses the cutoff sphere
corresponding to the plane wave cutoff, is used.
This accelerates the calculations by roughly a factor two to three,
but causes slight changes in the total energies and some noise in the calculated forces.
The FFT grid used internally in the exact exchange (Hartree-Fock) routines
is written to the OUTCAR file. Simply search for lines starting with
FFT grid for exact exchange (Hartree Fock)
In many cases, a sensible approach is to determine the electronic and ionic groundstate
using ENCUTFOCK=0, and to make one final total energy calculation
without the flag ENCUTFOCK.
Related tags and articles
PRECFOCK, PREC, ENCUT, List of hybrid functionals, Hybrid functionals: formalism