NGZF: Difference between revisions

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:

PREC	NGZ	NGZF
Normal	3/2× $G_{\rm {cut}}$	2×NGZ
Single (VASP.5)	3/2× $G_{\rm {cut}}$	NGZ
Single (VASP.6)	2× $G_{\rm {cut}}$	NGZ
SingleN (VASP.6)	3/2× $G_{\rm {cut}}$	NGZ
Accurate	2× $G_{\rm {cut}}$	2×NGZ
Low	3/2× $G_{\rm {cut}}$	3× $G_{\rm {aug}}$
Medium	3/2× $G_{\rm {cut}}$	4× $G_{\rm {aug}}$
High	2× $G_{\rm {cut}}$	16/3× $G_{\rm {aug}}$

where

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 $E_{\rm {cut}}$ =ENCUT and $E_{\rm {aug}}$ =ENAUG.

Alternatively, NGZF can be set to a specific value in the INCAR file.

@@ Line 1: / Line 1: @@
 {{TAGDEF|NGZF|[integer]|set in accordance with {{TAG|PREC}}, {{TAG|NGZ}}, {{TAG|ENCUT}} and {{TAG|ENAUG}}}}
-Description: {{TAG|NGZF}} sets the number of grid points in the "fine" FFT-grid along the first lattice vector.
+Description: {{TAG|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.
+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 ({{TAG|PREC}}), {{TAG|NGZ}}, and the plane wave kinetic energy cutoffs {{TAG|ENCUT}} and {{TAG|ENAUG}}:
+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"
-|{{TAG|PREC}} || {{TAG|NGZ}} || {{TAG|NGZF}}
+|{{TAG|PREC}} ||align="center"| {{TAG|NGZ}} ||align="center"| {{TAG|NGZF}}
 |-
-| Normal || 3/2&times;G<sub>cut</sub> || 2&times;{{TAG|NGZ}}
+| Normal ||align="center"| 3/2&times;<math>G_{\rm cut}</math> ||align="center"| 2&times;{{TAG|NGZ}}
 |-
-| Single || 3/2&times;G<sub>cut</sub> || {{TAG|NGZ}}
+| Single (VASP.5) ||align="center"| 3/2&times;<math>G_{\rm cut}</math> ||align="center"| {{TAG|NGZ}}
 |-
-| Accurate || 2&times;G<sub>cut</sub> || 2&times;{{TAG|NGZ}}
+| Single (VASP.6) ||align="center"| 2&times;<math>G_{\rm cut}</math> ||align="center"| {{TAG|NGZ}}
 |-
-| Low || 3/2&times;G<sub>cut</sub> || 3&times;G<sub>aug</sub>
+| SingleN (VASP.6) ||align="center"| 3/2&times;<math>G_{\rm cut}</math> ||align="center"| {{TAG|NGZ}}
 |-
-| Medium || 3/2&times;G<sub>cut</sub> || 4&times;G<sub>aug</sub>
+| Accurate ||align="center"| 2&times;<math>G_{\rm cut}</math> ||align="center"| 2&times;{{TAG|NGZ}}
 |-
-| High ||  2&times;G<sub>cut</sub> || 16/3&times;G<sub>aug</sub>
+| Low ||align="center"| 3/2&times;<math>G_{\rm cut}</math> ||align="center"| 3&times;<math>G_{\rm aug}</math>
+|-
+| Medium ||align="center"| 3/2&times;<math>G_{\rm cut}</math> ||align="center"| 4&times;<math>G_{\rm aug}</math>
+|-
+| High ||align="center"| 2&times;<math>G_{\rm cut}</math> ||align="center"| 16/3&times;<math>G_{\rm aug}</math>
 |}
 where
 :<math>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</math>
-with E<sub>cut</sub>={{TAG|ENCUT}} and E<sub>aug</sub>={{TAG|ENAUG}}.
+with <math>E_{\rm cut}</math>={{TAG|ENCUT}} and <math>E_{\rm aug}</math>={{TAG|ENAUG}}.
-Alternatively {{TAG|NGZF}} may be set to a specific value in the {{FILE|INCAR}} file.
+Alternatively, {{TAG|NGZF}} can be set to a specific value in the {{FILE|INCAR}} file.
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|NGX}},
 {{TAG|NGY}},
@@ Line 36: / Line 40: @@
 {{TAG|PREC}},
 {{TAG|ENCUT}},
-{{TAG|ENAUG}},
+{{TAG|ENAUG}}
-{{TAG|ENMAX}}
+{{sc|NGZF|Examples|Examples that use this tag}}
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]]
+[[Category:INCAR tag]][[Category:Electronic minimization]]