[DFTB-Plus-User] DFTB+ stopped with no errors

[Bálint Aradi]

Dear Riccardo,

On 06/10/2014 12:50 PM, Riccardo Petraglia wrote:
> Hello,
> I am running MD using DFTB+ to get the forces. Sometimes it stops
> working with no apparent reasons. Apparently the structure is fine and,
> if I had probelms in the structure I would expect DFTB does not
> converge, but it stops after the first SCF iteration with no errors...
> If I use a different structure it works... but I don't really understand
> the reason... could someone help me?

Could try to you set

Eigensolver = RelativelyRobust {}

in the Hamiltonian block? The default eigensolver (DivideAndConquer)
does sometimes strange things in long simulations.

  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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