[CP2K-user] BAND_STRUCTURE Keyword

Dmitry Ryndyk dary... at googlemail.com
Thu Jun 24 06:35:41 UTC 2021


he... at gmail.com schrieb am Donnerstag, 24. Juni 2021 um 08:22:58 UTC+2:

> Hi, 
> I tried to follow the given tutorial " exercises:2016_uzh_cmest:band_structure_calculation 
> [CP2K Open Source Molecular Dynamics ] 
> <https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation>  
> " to get the band structure, however the keyword BAND_STRUCTURE used is not 
> to be found in the documentation. 
> Also if I try to run the script as is, it prints that the subsection 
> BAND_STRUCTURE is unknown. Does this mean that a major change has occurred 
> in the code? 
> If so what should be the procedure to obtain the band structure using CP2K?
> Thank you
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