NGYF: Difference between revisions

Latest revision as of 08:33, 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	NGY	NGYF
Normal	3/2× $G_{\rm {cut}}$	2×NGY
Single (VASP.5)	3/2× $G_{\rm {cut}}$	NGY
Single (VASP.6)	2× $G_{\rm {cut}}$	NGY
SingleN (VASP.6)	3/2× $G_{\rm {cut}}$	NGY
Accurate	2× $G_{\rm {cut}}$	2×NGY
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, NGYF can be set to a specific value in the INCAR file.

@@ Line 1: / Line 1: @@
 {{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-grid along the second lattice vector.
+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.
-By default {{TAG|NGYF}} is set in accordance with the requested "precision"-mode ({{TAG|PREC}}), {{TAG|NGY}}, and the plane wave kinetic energy cutoffs {{TAG|ENCUT}} and {{TAG|ENAUG}}:
+By default {{TAG|NGYF}} is set in accordance with the requested "precision" mode {{TAG|PREC}}, {{TAG|NGY}}, and the plane wave kinetic energy cutoffs {{TAG|ENCUT}} and {{TAG|ENAUG}}:
 ::{| cellpadding="5" cellspacing="0" border="1"
-|{{TAG|PREC}} || {{TAG|NGY}} || {{TAG|NGYF}}
+|{{TAG|PREC}} ||align="center"| {{TAG|NGY}} ||align="center"| {{TAG|NGYF}}
 |-
-| Normal || 3/2&times;G<sub>cut</sub> || 2&times;{{TAG|NGY}}
+| Normal ||align="center"| 3/2&times;<math>G_{\rm cut}</math> ||align="center"| 2&times;{{TAG|NGY}}
 |-
-| Single || 3/2&times;G<sub>cut</sub> || {{TAG|NGY}}
+| Single (VASP.5) ||align="center"| 3/2&times;<math>G_{\rm cut}</math> ||align="center"| {{TAG|NGY}}
 |-
-| Accurate || 2&times;G<sub>cut</sub> || 2&times;{{TAG|NGY}}
+| Single (VASP.6) ||align="center"| 2&times;<math>G_{\rm cut}</math> ||align="center"| {{TAG|NGY}}
 |-
-| 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|NGY}}
 |-
-| 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|NGY}}
 |-
-| 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|NGYF}} may be set to a specific value in the {{FILE|INCAR}} file.
+Alternatively, {{TAG|NGYF}} 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|NGYF|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Electronic Minimization Methods]]
+[[Category:INCAR tag]][[Category:Electronic minimization]]