LDAminushalf

This page gives hints on how to perform a LDA-½ calculation with the ABINIT package.

Introduction

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

compulsory:

• ldaminushalf LDA minus half

Selected Input Files

v8:

• tests/v8/Input/t32.abi