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755 B
| description | authors |
|---|---|
| How to perform a LDA-1/2 calculation | F. Jollet, G. Zerah |
This page gives hints on how to perform a LDA-1/2 calculation with the ABINIT package.
Introduction
This feature is available only in PAW. The LDA-1/2 framework is described in cite:Ferreira2008. In ABINIT, the LDA-1/2 approximation needs to use PAW data files that contain a small potential vminushalf that is added to the local potential inside the code. The LDA-1/2 approach is based on Slater's half occupation technique to restore the band gap of semi-conductors and insulators.
Related Input Variables
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Selected Input Files
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