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

[Sharma SRK Chaitanya Yamijala]

Dear all,

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

Thanking you,
Sincerely,
Sharma.




--------------------------------------------------------------------
Sharma
http://www.chem.rochester.edu/groups/huo/people/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20170131/1fc4dc2a/attachment-0001.html>