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NGZF

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NGZF = [integer]
Default: NGZF = set in accordance with PREC, NGZ, ENCUT and ENAUG 

Description: NGZF sets the number of grid points in the "fine" FFT-grid along the first lattice vector.


On this "fine" FFT mesh the localized augmentation charges are represented if ultrasoft pseudopotentials (USPPs) or the PAW method are used. In case USPPs are used, the local potentials (exchange-correlation, Hartree-potential and ionic potentials) are also calculated on this "fine" FFT-mesh.

By default NGZF is set in accordance with the requested "precision"-mode (PREC), NGZ, and the plane wave kinetic energy cutoffs ENCUT and ENAUG:

PREC NGZ NGZF
Normal 3/2×Gcut NGZ
Single 3/2×Gcut NGZ
Accurate 2×Gcut NGZ
Low 3/2×Gcut 3×Gaug
Medium 3/2×Gcut 4×Gaug
High 2×Gcut 16/3×Gaug

where

with Ecut=ENCUT and Eaug=ENAUG.

Alternatively NGZF may be set to a specific value in the INCAR file.

Related Tags and Sections

NGX, NGY, NGZ, NGXF, NGYF, PREC, ENCUT, ENAUG, ENMAX

Examples that use this tag