[DFTB-Plus-User] Printing forces and charges at each time step

[Bálint Aradi]

Dear Abdullah,

The xyz-format contains the Mullikan-population of the atoms. Since DFTB 
usually only treats the valence electrons explicitly, only those are 
contained in the file.

Currently, several quantities are printed into md.out during the run, 
but atomic forces not, as it would increase the size of the file 
considerably. It should be easy to implement, though, in case there are 
good applications. Alternatively, by driving DFTB+ via ASE, one could 
easily extract and process the forces at each step.

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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