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ElecDOS

This page gives hints on how to generate the electronic DOS and related topics with the ABINIT package.

Introduction

A _DOS file can be produced either using the tetrahedron method or smearing approaches. The partial (orbital weighted) DOS can also be obtained. See the detailed explanation in prtdos.

Different plotting post-processor allows one to represent the DOS, including Abipy.

basic:

  • prtdos PRinT the Density Of States
  • prtdosm PRinT the Density Of States with M decomposition

useful:

  • dmatpawu initial Density MATrix for PAW+U
  • dosdeltae DOS DELTA in Energy
  • iatsph Index for the ATomic SPHeres of the atom-projected density-of-states
  • natsph Number of ATomic SPHeres for the atom-projected density-of-states
  • pawprtdos PAW: PRinT partial DOS contributions
  • ratsph Radii of the ATomic SPHere(s)

Selected Input Files

tutorial:

v1:

v3:

v7:

Tutorials