NGZ: Difference between revisions

Revision as of 07:49, 17 October 2023

NGZ = [integer]
Default: NGZ = set in accordance with PREC and ENCUT

Description: NGZ sets the number of grid points in the FFT grid along the third lattice vector.

By default NGZ is set in accordance with the requested "precision" mode (PREC) and the plane wave kinetic energy cutoff ENCUT:

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

where

E_{\rm {cut}}={\frac {\hbar ^{2}}{2m_{e}}}G_{\rm {cut}}^{2}

with $E_{\rm {cut}}$ =ENCUT.

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

@@ Line 1: / Line 1: @@
 {{TAGDEF|NGZ|[integer]|set in accordance with {{TAG|PREC}} and {{TAG|ENCUT}}}}
-Description: {{TAG|NGZ}} sets the number of grid points in the FFT-grid along the third lattice vector.
+Description: {{TAG|NGZ}} sets the number of grid points in the FFT grid along the third lattice vector.
 ----
-By default {{TAG|NGZ}} is set in accordance with the requested "precision"-mode ({{TAG|PREC}}) and the plane wave kinetic energy cutoff {{TAG|ENCUT}}:
+By default {{TAG|NGZ}} is set in accordance with the requested "precision" mode ({{TAG|PREC}}) and the plane wave kinetic energy cutoff {{TAG|ENCUT}}:
 ::{| cellpadding="5" cellspacing="0" border="1"
 |{{TAG|PREC}} || {{TAG|NGZ}}
 |-
-| Normal || 3/2&times;G<sub>cut</sub>
+| Normal || 3/2&times;<math>G_{\rm cut}</math>
 |-
-| Single || 3/2&times;G<sub>cut</sub>
+| Single (VASP.5) || 3/2&times;<math>G_{\rm cut}</math>
 |-
-| Accurate || 2&times;G<sub>cut</sub>
+| Single (VASP.6) || 2&times;<math>G_{\rm cut}</math>
 |-
-| Low || 3/2&times;G<sub>cut</sub>
+| SingleN (VASP.6) || 3/2&times;<math>G_{\rm cut}</math>
 |-
-| Medium || 3/2&times;G<sub>cut</sub>
+| Accurate || 2&times;<math>G_{\rm cut}</math>
 |-
-| High ||  2&times;G<sub>cut</sub>
+| Low || 3/2&times;<math>G_{\rm cut}</math>
+|-
+| Medium || 3/2&times;<math>G_{\rm cut}</math>
+|-
+| High ||  2&times;<math>G_{\rm cut}</math>
 |}
 where
 :<math>E_{\rm cut}=\frac{\hbar^2}{2m_e}G_{\rm cut}^2</math>
-with E<sub>cut</sub>={{TAG|ENCUT}}.
+with <math>E_{\rm cut}</math>={{TAG|ENCUT}}.
-Alternatively {{TAG|NGZ}} may be set to a specific value in the {{FILE|INCAR}} file.
+Alternatively, {{TAG|NGZ}} can be set to a specific value in the {{FILE|INCAR}} file.
 == Related tags and articles ==