NGX: Difference between revisions

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{{TAGDEF|NGX|[integer]|set in accordance with {{TAG|PREC}} and {{TAG|ENCUT}}}}
{{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"
::{| 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
where
:<math>E_{\rm cut}=\frac{\hbar^2}{2m_e}G_{\rm cut}^2</math>
:<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, 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 ==
== Related tags and articles ==
Line 38: Line 38:
{{TAG|PREC}},
{{TAG|PREC}},
{{TAG|ENCUT}},
{{TAG|ENCUT}},
{{TAG|ENAUG}},
{{TAG|ENAUG}}
{{TAG|ENMAX}}


{{sc|NGX|Examples|Examples that use this tag}}
{{sc|NGX|Examples|Examples that use this tag}}
----


[[Category:INCAR tag]][[Category:Electronic minimization]]
[[Category:INCAR tag]][[Category:Projector-augmented-wave method]]

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×
Single (VASP.5) 3/2×
Single (VASP.6)
SingleN (VASP.6) 3/2×
Accurate
Low 3/2×
Medium 3/2×
High

where

with =ENCUT.

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

Related tags and articles

NGY, NGZ, NGXF, NGYF, NGZF, PREC, ENCUT, ENAUG

Examples that use this tag