NGY: Difference between revisions

Revision as of 07:46, 17 October 2023

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

Description: NGY sets the number of grid points in the FFT grid along the second lattice vector.

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

PREC	NGY
Normal	3/2×[math]\displaystyle{ G_{\rm cut} }[/math]
Single (VASP.5)	3/2×[math]\displaystyle{ G_{\rm cut} }[/math]
Single (VASP.6)	2×[math]\displaystyle{ G_{\rm cut} }[/math]
SingleN (VASP.6)	3/2×[math]\displaystyle{ G_{\rm cut} }[/math]
Accurate	2×[math]\displaystyle{ G_{\rm cut} }[/math]
Low	3/2×[math]\displaystyle{ G_{\rm cut} }[/math]
Medium	3/2×[math]\displaystyle{ G_{\rm cut} }[/math]
High	2×[math]\displaystyle{ G_{\rm cut} }[/math]

where

[math]\displaystyle{ E_{\rm cut}=\frac{\hbar^2}{2m_e}G_{\rm cut}^2 }[/math]

with [math]\displaystyle{ E_{\rm cut} }[/math]=ENCUT. Alternatively NGY may be set to a specific value in the INCAR file.

@@ Line 8: / Line 8: @@
 |{{TAG|PREC}} || {{TAG|NGY}}
 |-
-| 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|NGY}} may be set to a specific value in the {{FILE|INCAR}} file.