[DFTB-Plus-User] print eigvals, eigvecs and overlap at each MD step
aradi at uni-bremen.de
Thu Feb 2 09:44:28 CET 2017
> 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.
It should be straightforward to change it. Actually, we do write the
eigenvecs in every geomtry iteration, they just get overriden in the
next one. In dftb+.F90 around line 1835 the writing of the eigenvectors
starts. The correpsonding routines are in mainio.F90. Just pass as an
additional paramater the current step number and add that as suffix to
the file name. Then, you would have all eigenvectors.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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