NGY: Difference between revisions
No edit summary |
No edit summary |
||
| (3 intermediate revisions by one other user not shown) | |||
| Line 3: | Line 3: | ||
Description: {{TAG|NGY}} sets the number of grid points in the FFT grid along the second lattice vector. | Description: {{TAG|NGY}} sets the number of grid points in the FFT grid along the second lattice vector. | ||
---- | ---- | ||
By default {{TAG|NGY}} is set in accordance with the requested "precision" mode | By default {{TAG|NGY}} 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|NGY}} | |{{TAG|PREC}} ||align="center"| {{TAG|NGY}} | ||
|- | |- | ||
| Normal || 3/2×<math>G_{\rm cut}</math> | | Normal ||align="center"| 3/2×<math>G_{\rm cut}</math> | ||
|- | |- | ||
| Single (VASP.5) || 3/2×<math>G_{\rm cut}</math> | | Single (VASP.5) ||align="center"| 3/2×<math>G_{\rm cut}</math> | ||
|- | |- | ||
| Single (VASP.6) || 2×<math>G_{\rm cut}</math> | | Single (VASP.6) ||align="center"| 2×<math>G_{\rm cut}</math> | ||
|- | |- | ||
| SingleN (VASP.6) || 3/2×<math>G_{\rm cut}</math> | | SingleN (VASP.6) ||align="center"| 3/2×<math>G_{\rm cut}</math> | ||
|- | |- | ||
| Accurate || 2×<math>G_{\rm cut}</math> | | Accurate ||align="center"| 2×<math>G_{\rm cut}</math> | ||
|- | |- | ||
| Low || 3/2×<math>G_{\rm cut}</math> | | Low ||align="center"| 3/2×<math>G_{\rm cut}</math> | ||
|- | |- | ||
| Medium || 3/2×<math>G_{\rm cut}</math> | | Medium ||align="center"| 3/2×<math>G_{\rm cut}</math> | ||
|- | |- | ||
| High || | | High ||align="center"| 2×<math>G_{\rm cut}</math> | ||
|} | |} | ||
where | where | ||
| Line 28: | Line 28: | ||
with <math>E_{\rm cut}</math>={{TAG|ENCUT}}. | with <math>E_{\rm cut}</math>={{TAG|ENCUT}}. | ||
Alternatively, {{TAG|NGY}} can be set to a specific value in the {{FILE|INCAR}} file. | Alternatively, {{TAG|NGY}} can be set to a specific value in the {{FILE|INCAR}} file. | ||
== Related tags and articles == | == Related tags and articles == | ||
| Line 41: | Line 41: | ||
{{sc|NGY|Examples|Examples that use this tag}} | {{sc|NGY|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category: | [[Category:INCAR tag]][[Category:Projector-augmented-wave method]] | ||
Latest revision as of 11:56, 17 October 2024
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:
where
with =ENCUT.
Alternatively, NGY can be set to a specific value in the INCAR file.