NGYF

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.

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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.

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	NGY	NGYF
Normal	3/2×$G_{\mathrm{c}\mathrm{u}\mathrm{t}}$	2×NGY
Single (VASP.5)	3/2×$G_{\mathrm{c}\mathrm{u}\mathrm{t}}$	NGY
Single (VASP.6)	2×$G_{\mathrm{c}\mathrm{u}\mathrm{t}}$	NGY
SingleN (VASP.6)	3/2×$G_{\mathrm{c}\mathrm{u}\mathrm{t}}$	NGY
Accurate	2×$G_{\mathrm{c}\mathrm{u}\mathrm{t}}$	2×NGY
Low	3/2×$G_{\mathrm{c}\mathrm{u}\mathrm{t}}$	3×$G_{\mathrm{a}\mathrm{u}\mathrm{g}}$
Medium	3/2×$G_{\mathrm{c}\mathrm{u}\mathrm{t}}$	4×$G_{\mathrm{a}\mathrm{u}\mathrm{g}}$
High	2×$G_{\mathrm{c}\mathrm{u}\mathrm{t}}$	16/3×$G_{\mathrm{a}\mathrm{u}\mathrm{g}}$

where

$E_{\mathrm{c}\mathrm{u}\mathrm{t}}=\frac{{\hslash }^2}{2m_e}{G}_{\mathrm{c}\mathrm{u}\mathrm{t}}^2{E}_{\mathrm{a}\mathrm{u}\mathrm{g}}=\frac{{\hslash }^2}{2m_e}{G}_{\mathrm{a}\mathrm{u}\mathrm{g}}^2$

with $E_{\mathrm{c}\mathrm{u}\mathrm{t}}$=ENCUT and $E_{\mathrm{a}\mathrm{u}\mathrm{g}}$=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

Examples that use this tag