NGX: Difference between revisions

Latest revision as of 08:14, 17 October 2023

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 3: / Line 3: @@
 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

Latest revision as of 08:14, 17 October 2023

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