NGZF: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
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" | 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×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): G_{{{\rm {cut}}}} 2×NGZ Single (VASP.5) 3/2×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): G_{{{\rm {cut}}}} NGZ Single (VASP.6) 2×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): G_{{{\rm {cut}}}} NGZ SingleN (VASP.6) 3/2×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): G_{{{\rm {cut}}}} NGZ Accurate 2×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): G_{{{\rm {cut}}}} 2×NGZ Low 3/2×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): G_{{{\rm {cut}}}} 3×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle G_{\rm aug}} Medium 3/2×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): G_{{{\rm {cut}}}} 4×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle G_{\rm aug}} High 2×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): G_{{{\rm {cut}}}} 16/3×Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle G_{\rm aug}}
where
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): E_{{{\rm {cut}}}}={\frac {\hbar ^{2}}{2m_{e}}}G_{{{\rm {cut}}}}^{2}\qquad E_{{{\rm {aug}}}}={\frac {\hbar ^{2}}{2m_{e}}}G_{{{\rm {aug}}}}^{2}
with Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): E_{{{\rm {cut}}}} =ENCUT and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle E_{\rm aug}} =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