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

[Abdullah Bin Faheem]

Dear Bálint

Thank you for the explanation.

Best regards,
Abdullah
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Monday, May 3, 2021 4:52:50 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Printing forces and charges at each time step

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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