This page gives hints on how to perform a LDA-½ calculation with the ABINIT package.
This feature is available only in PAW. The LDA-½ framework is described in [Ferreira2008]. In ABINIT, the LDA-½ 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-½ approach is based on Slater’s half occupation technique to restore the band gap of semi-conductors and insulators.
Related Input Variables¶
- ldaminushalf LDA minus half
Selected Input Files¶