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ElecBandStructure

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 wannier90 tutorial 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 fold2bloch help file 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 GsrFile notebook ).

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.

basic:

  • iscf Integer for Self-Consistent-Field cycles
  • kptbounds K PoinT BOUNDarieS
  • kptopt KPoinTs OPTion
  • ndivsm Number of DIVisions for the SMallest segment

useful:

  • einterp Electron bands INTERPolation
  • enunit ENergy UNITs
  • 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
  • ndivk Number of DIVisions of K lines
  • pawfatbnd PAW: print band structure in the FAT-BaND representation
  • ratsph Radii of the ATomic SPHere(s)
  • wfk_task WaveFunction at K TASK

Selected Input Files

v5:

v6:

v7:

v8: