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  • #143

Closed
Open
Opened Oct 23, 2017 by Daniel Wortmann@wortmannOwner

Discussion on the layout of band.hdf file

We should have FLEUR generating nice files that can be used to plot bandstructures (later we should also talk about DOS).

I suggest to:

  1. Leave the text output untouched for the moment
  2. Implement a new IO using HDF5

Here I would like to propose a structure of the this file in terms of HDF5 Groups(G),Attributes(A) and Datasets(D).

HDF5 file containing all information useful to plot a bandstructure:

G:kpoints

  • A: nkpt -- no of kpoints
  • D: k(3,nkpts) -- list of kpoints
  • D: dk(nkpts) -- scaled k-values (this is the x-value in current bands.1 files)
  • A: nspecial -- no of high symmetriy points
  • D: special_index(nspecial) -- index of special k-point label
  • D: special_name(nspecial) -- Name of special k-point

G:simple

  • D:BS(2,*,jspins) -- array containing k-value (scaled), energy (as now in the bands.X files)

G:extended

  • D: nbands(nkpt,jspins) -- no of bands for each k-point
  • D: energy(nbands,nkpt,jspins) -- energy
  • D: weights(weights,nbands,nkpt,jspins) -- weights of states (3 per atom, INT,VAC) (real)
  • D: sym(syms,nbands,nkpt,jspins) -- symmetry of bands (integer)

G:weights

  • A: natoms
  • D: pos(natoms)
  • D: element(natoms) (integer)
  • A: extra_weights
  • D: extra_name(extra_weights) (string) (per default this should be INT,VAC)

G:sym

  • A: nsyms
  • D: labels(nsyms) (strings)
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Reference: fleur/fleur#143