NGX: Difference between revisions

Latest revision as of 11:55, 17 October 2024

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

Description: NGX sets the number of grid points in the FFT grid along the first lattice vector.

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

PREC	NGX
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, NGX can be set to a specific value in the INCAR file.

@@ Line 1: / Line 1: @@
 {{TAGDEF|NGX|[integer]|set in accordance with {{TAG|PREC}} and {{TAG|ENCUT}}}}
-Description: {{TAG|NGX}} sets the number of grid points in the FFT-grid along the first lattice vector.
+Description: {{TAG|NGX}} sets the number of grid points in the FFT grid along the first lattice vector.
 ----
-By default {{TAG|NGX}} is set in accordance with the requested "precision" mode ({{TAG|PREC}}) and the plane wave kinetic energy cutoff {{TAG|ENCUT}}:
+By default {{TAG|NGX}} 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|NGX}}
+|{{TAG|PREC}} ||align="center"| {{TAG|NGX}}
 |-
-| Normal || 3/2&times;<math>G_{\rm cut}</math>
+| Normal ||align="center"| 3/2&times;<math>G_{\rm cut}</math>
 |-
-| Single (VASP.5) || 3/2&times;<math>G_{\rm cut}</math>
+| Single (VASP.5) ||align="center"| 3/2&times;<math>G_{\rm cut}</math>
 |-
-| Single (VASP.6) || 2&times;<math>G_{\rm cut}</math>
+| Single (VASP.6) ||align="center"| 2&times;<math>G_{\rm cut}</math>
 |-
-| SingleN (VASP.6) || 3/2&times;<math>G_{\rm cut}</math>
+| SingleN (VASP.6) ||align="center"| 3/2&times;<math>G_{\rm cut}</math>
 |-
-| Accurate || 2&times;<math>G_{\rm cut}</math>
+| Accurate ||align="center"| 2&times;<math>G_{\rm cut}</math>
 |-
-| Low || 3/2&times;<math>G_{\rm cut}</math>
+| Low ||align="center"| 3/2&times;<math>G_{\rm cut}</math>
 |-
-| Medium || 3/2&times;<math>G_{\rm cut}</math>
+| Medium ||align="center"| 3/2&times;<math>G_{\rm cut}</math>
 |-
-| High ||  2&times;<math>G_{\rm cut}</math>
+| High ||align="center"| 2&times;<math>G_{\rm cut}</math>
 |}
 where
@@ Line 28: / Line 28: @@
 with <math>E_{\rm cut}</math>={{TAG|ENCUT}}.
-Alternatively, set {{TAG|NGX}} to a specific value in the {{FILE|INCAR}} file.
+Alternatively, {{TAG|NGX}} can be set to a specific value in the {{FILE|INCAR}} file.
 == Related tags and articles ==
@@ Line 38: / Line 38: @@
 {{TAG|PREC}},
 {{TAG|ENCUT}},
-{{TAG|ENAUG}},
+{{TAG|ENAUG}}
-{{TAG|ENMAX}}
 {{sc|NGX|Examples|Examples that use this tag}}
-----
-[[Category:INCAR tag]][[Category:Electronic minimization]]
+[[Category:INCAR tag]][[Category:Projector-augmented-wave method]]