NGZF: Difference between revisions

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


::{| cellpadding="5" cellspacing="0" border="1"
::{| cellpadding="5" cellspacing="0" border="1"

Revision as of 08:30, 17 October 2023

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× NGZ
Single (VASP.5) 3/2× NGZ
Single (VASP.6) NGZ
SingleN (VASP.6) 3/2× NGZ
Accurate NGZ
Low 3/2×
Medium 3/2×
High 16/3×

where

with =ENCUT and =ENAUG.

Alternatively, NGYF can be set to a specific value in the INCAR file.

Related tags and articles

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

Examples that use this tag