[DFTB-Plus-User] print eigvals, eigvecs and overlap at each MD step
aradi at uni-bremen.de
Wed Feb 1 14:11:44 CET 2017
> 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...
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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