[DFTB-Plus-User] problems with a single point calculation

[Bálint Aradi]

Dear Natalia,

> From a relaxed structure we do a very tiny displacement of one single
> atom in the system (0.01 Angstoms), and submit a single point
> calculation to get the forces  on the atoms caused by the displacement.
>   The calculation starts correctly but after the third step (sometimes
> second or first) during the SC loop the calculation gets stuck. The
> calculation does not die, but does not produce either any more data. We
> basically have to kill it because there is no outcome. 

That sounds very-very strange. I have never seen such behaviour.
Actually, what happens if you recalculate statically the equilibrium
geometry?

In general, could you provide more details? Maybe a self containing
input would be very helpful to reproduce the issue. (You can send it to
me off-list if it is too big or not meant for the public).

  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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