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

[Anjali Singh]

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

On Wed, Oct 17, 2012 at 5:48 PM, Bálint Aradi <
balint.aradi at bccms.uni-bremen.de> wrote:

> On 10/17/2012 02:16 PM, Anjali Singh wrote:
> > When i am putting CalculateForces = Yes in input file, it is giving
> > error. How to get forces on each atoms?
>
>  If you use any driver (e.g. Driver = ConjugateGradient {}) it does it
> automatically, you do not need to specify it extra.
>
>   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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>


-- 
With Thanks and Regards
Anjali Singh
Material Theory Group
Theoretical Science Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur,Bangalore 560 064
India
email id : anjalisinghromi at gmail.com
phone no:+91-89703-58107
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