Discussion: bands.1 format how to parse it and how to go with kpoints.
Currently the bands.1 file has 2 rows with length nkpt*nbands (could someone point me to the bands.1 documentation in the fleurwiki?). The first row corresponds to some kpoint value on the path choosen and the second contains the band energies for this position.
I want to connect it to an AiiDA bands data type. For this one needs to know all the actual kpoints the band structure was calculated with. Also I would need to know which kpoint gets a special label. Currently the labels are written to the gnu plot script.
Therefore I need two things:
- The kpoints used in a calculation should be somewhere (maybe a new inp.xml with a kpoints list instead of a number or mesh)
- Someway of getting the position of the high symmetry kpoints. (parsing the band.gnu file is not an option)
The QE people create the point path externally, their tool can only do so for usual cells, which I do not like ...