[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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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