ENCUTFOCK: Difference between revisions
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without the flag {{TAG|ENCUTFOCK}}. | without the flag {{TAG|ENCUTFOCK}}. | ||
== Related | == Related tags and articles == | ||
{{TAG|PRECFOCK}}, | {{TAG|PRECFOCK}}, | ||
{{TAG|PREC}}, | {{TAG|PREC}}, | ||
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[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]] | ||
Revision as of 14:12, 8 April 2022
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, settings for specific hybrid functionals