PRECFOCK

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Revision as of 13:05, 15 February 2011 by Mmars (talk | contribs)

PRECFOCK = Low | Medium | Fast | Normal | Accurate
Default: PRECFOCK = Normal 

Description: PRECFOCK controls the FFT grids used in the exact exchange routines (Hartree-Fock and hybrid functionals).


PRECFOCK FFT-grid Augmentation charge Quality
Low Gcut identical to standard DFT large noise in forces/energy errors
Medium identical to std. FFT identical to standard DFT some noise in forces/good energy
Fast Gcut very soft augmentation charge some noise in forces/good energy
Normal 3/2×Gcut soft augmentation charge accurate forces and energy
Accurate 2×Gcut soft augmentation charge very accurate forces and energy

Related Tags and Sections

ENCUT, hybrid functionals, settings for specific hybrid functionals


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