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 | 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" | ||
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with <math>E_{\rm cut}</math>={{TAG|ENCUT}} and <math>E_{\rm aug}</math>={{TAG|ENAUG}}. | with <math>E_{\rm cut}</math>={{TAG|ENCUT}} and <math>E_{\rm aug}</math>={{TAG|ENAUG}}. | ||
Alternatively, {{TAG| | Alternatively, {{TAG|NGZF}} can be set to a specific value in the {{FILE|INCAR}} file. | ||
== Related tags and articles == | == Related tags and articles == |
Latest revision as of 08:33, 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:
where
Alternatively, NGZF can be set to a specific value in the INCAR file.
Related tags and articles
NGX, NGY, NGZ, NGXF, NGYF, PREC, ENCUT, ENAUG