[DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation

[Bálint Aradi]

On 10/19/2012 02:36 AM, Anjali Singh wrote:
> Dear Aradi
>                   As we already discussed about my problem. You
> suggested me to use SCC =No and ConvergentForcesOnly = No. I got
> physical structure but now by putting SCC = Yes, ConvergentForcesOnly =
> Yes, MaxSCCIteration = 3000. When i am trying relaxing the structure, it
> is giving me following error:
> SCC is NOT converged, maximal SCC iterations exceeded
> 
> Note:- Cluster in this case contains 176 atoms  

 Then, apparently your geometry is still very unphysical, so that DFTB+
has a problem to get the charges converged. You could try to set high
electronic temperatures to get a better convergence, and lower it later.

  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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