[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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 836 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20170201/9b904948/attachment.sig>

More information about the DFTB-Plus-User mailing list