[DFTB-Plus-User] How to get the each 1-shell (s, p, d, etc) for every step

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu May 2 12:04:32 CEST 2013

> Any comment or suggestion is appreciated.

As a workaround, you can set the constant tAppendDetailedOut in
dftb+.F90 to .true. (is set to .false.) and recompile the code.
Unfortunately, then you'll get the charges at every SCC-iteration, so
you have to fish out the last one in every geometry step. We are
thinking about a more flexible solution for the upcomming release...

  Best regards,


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

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