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

Brian Day 22b... at gmail.com
Mon Jun 22 18:52:41 UTC 2020


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200622/55710daa/attachment.htm>


More information about the CP2K-user mailing list