[DFTB-Plus-User] print eigvals, eigvecs and overlap at each MD step

Bálint Aradi aradi at uni-bremen.de
Wed Feb 1 14:11:44 CET 2017


Dear Sharma,

> Is there any way to print and store eigenvalues, eigenvectors, and
> overlap at each MD step during an NVE run?

No, unfortunately this is currently not possible. It ususally would
generate a huge number of data anyway. The current solution would be to
recalculate those configuration (statically) for which you would like to
obtain the appropraite values...

  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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