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ENCUTFOCK: FFT grid in the HF related routines


 ENCUTFOCK = real number (energy cutoff determining the FFT grids in the HF related routines)
default: none

The ENCUTFOCK parameter controls the FFT grid for the HF routines. 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 a small noise in the calculated forces. The FFT grid used internally in the 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.



Georg Kresse
2009-04-23