NGYF: Difference between revisions
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{{TAGDEF|NGYF|[integer]|set in accordance with {{TAG|PREC}}, {{TAG|NGY}}, {{TAG|ENCUT}} and {{TAG|ENAUG}}}} | {{TAGDEF|NGYF|[integer]|set in accordance with {{TAG|PREC}}, {{TAG|NGY}}, {{TAG|ENCUT}} and {{TAG|ENAUG}}}} | ||
Description: {{TAG|NGYF}} sets the number of grid points in the "fine" FFT | Description: {{TAG|NGYF}} sets the number of grid points in the "fine" FFT grid along the second 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. | 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. | ||
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with E<sub>cut</sub>={{TAG|ENCUT}} and E<sub>aug</sub>={{TAG|ENAUG}}. | with E<sub>cut</sub>={{TAG|ENCUT}} and E<sub>aug</sub>={{TAG|ENAUG}}. | ||
Alternatively {{TAG|NGYF}} may be set to a specific value in the {{FILE|INCAR}} file. | Alternatively, {{TAG|NGYF}} may be set to a specific value in the {{FILE|INCAR}} file. | ||
== Related | == Related tags and articles == | ||
{{TAG|NGX}}, | {{TAG|NGX}}, | ||
{{TAG|NGY}}, | {{TAG|NGY}}, | ||
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---- | ---- | ||
[[Category:INCAR]][[Category:Electronic | [[Category:INCAR]][[Category:Electronic minimization]] | ||
Revision as of 15:01, 6 April 2022
NGYF = [integer]
Default: NGYF = set in accordance with PREC, NGY, ENCUT and ENAUG
Description: NGYF sets the number of grid points in the "fine" FFT grid along the second 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 NGYF is set in accordance with the requested "precision"-mode (PREC), NGY, and the plane wave kinetic energy cutoffs ENCUT and ENAUG:
where
with Ecut=ENCUT and Eaug=ENAUG.
Alternatively, NGYF may be set to a specific value in the INCAR file.
Related tags and articles
NGX, NGY, NGZ, NGXF, NGZF, PREC, ENCUT, ENAUG, ENMAX