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

[Bálint Aradi]

>  
> 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,

  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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