[DFTB-Plus-User] About DFTB+ Band Structure Calculation Output File

Bálint Aradi aradi at uni-bremen.de
Wed Jun 19 08:54:34 CEST 2019


Dear Junmian,

> Is there an explanation of the file band.out file generated by the
> DFTB+ band structure calculation? I did not find that on the DFTB+
> 18.2 Manual. If possible, please update the manual about this
> information.

Thank you for your feedback. We always thought, that the format of the
band.out file is rather self-explaining (one electron energies in eV and
corresponding occupations in for different k-points and spins), so we
never took the time to document it more detailed.

Is there anything special, which is unclear to you?

Best regards,

Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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