mirror of https://github.com/abinit/abinit.git
46 lines
1.7 KiB
Markdown
46 lines
1.7 KiB
Markdown
---
|
|
description: How to generate the electronic band structure related topics
|
|
authors: XG
|
|
---
|
|
<!--- This is the source file for this topics. Can be edited. -->
|
|
|
|
This page gives hints on how to generate the electronic band structure related topics with the ABINIT package.
|
|
|
|
## Introduction
|
|
|
|
The eigenenergies along a set of segments can be computed
|
|
(non-self-consistent calculations with [[iscf]] = -2) using a negative value of [[kptopt]], with
|
|
[[kptbounds]] defining the end points of the segments, and [[ndivsm]] (or [[ndivk]]) defining the sampling.
|
|
Choice of output unit in the main output file is governed by [[enunit]].
|
|
|
|
A band structure can even be represented using weights proportional to the
|
|
orbital content (so-called "Fat Bands"), in case of PAW calculation, see
|
|
[[pawfatbnd]], and related variables.
|
|
|
|
Different interpolation schemes for the band energies can be defined thanks to [[einterp]].
|
|
The Wannier interpolation is also available through the use of
|
|
the [[tutorial:wannier90]] post-processor.
|
|
|
|
The band structure from a supercell calculation can be unfolded to the (large)
|
|
Brillouin zone of the (small) primitive cell thanks to the [[help:fold2bloch]]
|
|
post-processor. See the related [[topic:Unfolding]].
|
|
|
|
Different plotting postprocessors exist to produce graphical representations
|
|
of electronic band structures from ABINIT.
|
|
The most powerful is based on [[topic:Abipy]] that provides several tools
|
|
to analyze band structures (more info available in the |GsrFileNb|).
|
|
|
|
Simpler tools also exist, and can be found in
|
|
~abinit/scripts/post_processing, e.g. AbinitBandStructureMaker.py,
|
|
plot_bandstructure.py or abinit_eignc_to_bandstructure.py.
|
|
|
|
|
|
## Related Input Variables
|
|
|
|
{{ related_variables }}
|
|
|
|
## Selected Input Files
|
|
|
|
{{ selected_input_files }}
|
|
|