ENCUTFOCK: Difference between revisions
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[[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]], | [[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]], | ||
[[specific_hybrid_functionals|settings for specific hybrid functionals]] | [[specific_hybrid_functionals|settings for specific hybrid functionals]] | ||
{{sc|ENCUTFOCK|Examples|Examples that use this tag}} | |||
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[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category:Hybrids]] | [[Category:INCAR]][[Category:Hybrids]] | ||
Revision as of 09:48, 19 March 2017
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 Sections
PRECFOCK, PREC, ENCUT, hybrid functionals, settings for specific hybrid functionals