NGZ: Difference between revisions
(Created page with '{{TAGDEF|NGZ|[integer]|set in accordance with {{TAG|PREC}} and {{TAG|ENCUT}}}} Description: {{TAG|NGZ}} sets the number of grid points in the FFT-grid along the third lattice ve…') |
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Description: {{TAG|NGZ}} sets the number of grid points in the FFT-grid along the third lattice vector. | Description: {{TAG|NGZ}} sets the number of grid points in the FFT-grid along the third lattice vector. | ||
---- | ---- | ||
By default {{TAG|NGZ}} is set in accordance with the requested "precision"-mode ({{TAG|PREC}}) and the plane wave kinetic energy cutoff {{TAG|ENCUT}}. | By default {{TAG|NGZ}} 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|NGZ}} | |||
|- | |||
| Normal || 3/2×G<sub>cut</sub> | |||
|- | |||
| Single || 3/2×G<sub>cut</sub> | |||
|- | |||
| Accurate || 2×G<sub>cut</sub> | |||
|- | |||
| Low || 3/2×G<sub>cut</sub> | |||
|- | |||
| Medium || 3/2×G<sub>cut</sub> | |||
|- | |||
| High || 2×G<sub>cut</sub> | |||
|} | |||
where | |||
:<math>E_{\rm cut}=\frac{\hbar^2}{2m_e}G_{\rm cut}^2</math> | |||
with E<sub>cut</sub>={{TAG|ENCUT}}. | |||
Alternatively {{TAG|NGZ}} may be set to a specific value in the {{FILE|INCAR}} file. | Alternatively {{TAG|NGZ}} may be set to a specific value in the {{FILE|INCAR}} file. | ||
Revision as of 12:37, 12 February 2011
NGZ = [integer]
Default: NGZ = set in accordance with PREC and ENCUT
Description: NGZ sets the number of grid points in the FFT-grid along the third lattice vector.
By default NGZ is set in accordance with the requested "precision"-mode (PREC) and the plane wave kinetic energy cutoff ENCUT:
where
with Ecut=ENCUT.
Alternatively NGZ may be set to a specific value in the INCAR file.
Related Tags and Sections
NGX, NGY, NGXF, NGYF, NGZF, PREC, ENCUT, ENAUG, ENMAX