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

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Wed Feb 1 14:41:04 CET 2017

Dear Bálint,

Thank you. Yes, I am doing that. Do you think this behavior can be easily
modified by changing one or two subroutines? Currently, we are saving all
the three by rerunning the MD trajectory for each time step.


On Feb 1, 2017 08:11, "Bálint Aradi" <aradi at uni-bremen.de> wrote:

> 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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