[CP2K-user] [CP2K:14363] Re: Band Structure Sets with cp2k_bs2csv.py

[Krack Matthias (PSI)]

Hi Dmitry

the BS output in the development version was changed by me. I have been working on a python script to plot band structures based on the new output, but this work is delayed.

Matthias

Von: 'Dmitry Ryndyk' via cp2k <cp... at googlegroups.com>
Gesendet: Mittwoch, 9. Dezember 2020 23:15
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14363] Re: Band Structure Sets with cp2k_bs2csv.py

Dear all,

as far as I can see, the format of the output file is changed in the developing version (or maybe earlier).
The cp2k_bs2csv.py script does not work anymore.
Did somebody modify it?

Best wishes,
Dmitry
2... at gmail.com<mailto:2... at gmail.com> schrieb am Montag, 22. Juni 2020 um 20:52:41 UTC+2:
Answering my own question:

Each 'material.bs-setN.csv' file is the set of energies for all points between the corresponding set of k points, so in order to plot the full band structure between all k-point sets, each file needs to be loaded.

One could make the argument for returning a single CSV file rather than multiple, but in the case of disjointed paths, distinct files is preferred. Hopefully this answers any questions future users might have.

-Brian
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