NGX: Difference between revisions

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:<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 E<sub>cut</sub>={{TAG|ENCUT}}.


Alternatively {{TAG|NGX}} may be set to a specific value in the {{FILE|INCAR}} file.  
Alternatively {{TAG|NGX}} may be set to a specific value in the {{FILE|INCAR}} file.  

Revision as of 12:36, 12 February 2011

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×Gcut
Single 3/2×Gcut
Accurate 2×Gcut
Low 3/2×Gcut
Medium 3/2×Gcut
High 2×Gcut

where

with Ecut=ENCUT.

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

Related Tags and Sections

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


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