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:
- Leave the text output untouched for the moment
- 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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