NGYF: Difference between revisions
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{{TAG|PREC}}, | {{TAG|PREC}}, | ||
{{TAG|ENCUT}}, | {{TAG|ENCUT}}, | ||
{{TAG|ENAUG | {{TAG|ENAUG}} | ||
{{sc|NGYF|Examples|Examples that use this tag}} | {{sc|NGYF|Examples|Examples that use this tag}} | ||
Revision as of 08:27, 17 October 2023
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:
PREC NGX NGYF 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×NGY 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}}}} NGY 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}}}} NGY 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}}}} NGY 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×NGY 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, NGZF, PREC, ENCUT, ENAUG