[DFTB-Plus-User] MD problems

[Bálint Aradi]

On 10/03/2012 01:55 AM, R.Perez Garcia wrote:
> Dear Jianbing Niu,
> I am also very new in DFTB, and I work with fullerenes, but from my
> experience it is better to run smaller number of step each time, and
> then join th resulting trajectories.
> Maybe at the beginning of the simulation if your system has a lot of
> tensions is better to use a smaller time step for a few iterations to
> let the CNT to relax.
> I hope my answer is not wrong for your case
> Best regards: R
> 

 Also, please note that the DivideAndConquer LAPACK routine, which is
used for the diagonalization, behaves for some cases rather "strange".
Please try either the Standard {} or the RelativelyRobust {} method for
Eigensolver. That may help.

  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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