Electronic DOS and related topics
This page gives hints on how to generate the electronic DOS and related topics with the ABINIT package.
Copyright (C) 2016-2017 ABINIT group (XG)
Mentioned in help_features#8.
Table of content:
1. 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.
Go to the top
2. Related lesson(s) of the tutorial.
PAW1 lesson, section on Plotting PAW contributions to the Density of States
Go to the top
3. Related input variables.
Basic input variables:
... prtdos [PRinT the Density Of States]
... prtdosm [PRinT the Density Of States with M decomposition]
Useful input variables:
... 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)]
Go to the top
4. Selected input files.
WARNING : as of ABINITv8.6.x, the list of input files provided in the specific section of the topics Web pages is still to be reviewed/tuned. In some cases, it will be adequate, and in other cases, it might be incomplete, or perhaps even useless.
The user can find some related example input files in the ABINIT package in the directory /tests, or on the Web:
tests/tutorial/Input: tspin_3.in
tests/v1/Input: t07.in
tests/v3/Input: t46.in
tests/v7/Input: t17.in
Go to the top