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 | 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" | By default {{TAG|NGX}} is set in accordance with the requested "precision" mode {{TAG|PREC}} and the plane wave kinetic energy cutoff {{TAG|ENCUT}}: | ||
== Related | ::{| cellpadding="5" cellspacing="0" border="1" | ||
|{{TAG|PREC}} ||align="center"| {{TAG|NGX}} | |||
|- | |||
| Normal ||align="center"| 3/2×<math>G_{\rm cut}</math> | |||
|- | |||
| Single (VASP.5) ||align="center"| 3/2×<math>G_{\rm cut}</math> | |||
|- | |||
| Single (VASP.6) ||align="center"| 2×<math>G_{\rm cut}</math> | |||
|- | |||
| SingleN (VASP.6) ||align="center"| 3/2×<math>G_{\rm cut}</math> | |||
|- | |||
| Accurate ||align="center"| 2×<math>G_{\rm cut}</math> | |||
|- | |||
| Low ||align="center"| 3/2×<math>G_{\rm cut}</math> | |||
|- | |||
| Medium ||align="center"| 3/2×<math>G_{\rm cut}</math> | |||
|- | |||
| High ||align="center"| 2×<math>G_{\rm cut}</math> | |||
|} | |||
where | |||
:<math>E_{\rm cut}=\frac{\hbar^2}{2m_e}G_{\rm cut}^2</math> | |||
with <math>E_{\rm cut}</math>={{TAG|ENCUT}}. | |||
Alternatively, {{TAG|NGX}} can be set to a specific value in the {{FILE|INCAR}} file. | |||
== Related tags and articles == | |||
{{TAG|NGY}}, | {{TAG|NGY}}, | ||
{{TAG|NGZ}}, | {{TAG|NGZ}}, | ||
| Line 14: | Line 38: | ||
{{TAG|PREC}}, | {{TAG|PREC}}, | ||
{{TAG|ENCUT}}, | {{TAG|ENCUT}}, | ||
{{TAG|ENAUG | {{TAG|ENAUG}} | ||
{{sc|NGX|Examples|Examples that use this tag}} | |||
[[Category:INCAR]] | [[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×[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, NGX can be set to a specific value in the INCAR file.