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

[Reinaldo Pis Diez]

Dear Anjali,

You mention that the SCC in not converged, but do not mention if the 
error is slowly (but certainly) diminishing to the threshold value 
or if it is oscillating about a given value. In the first case, 
restarting the calculation by reading the charges from charges.bin 
could help.

In any case, increasing the electronic temperature, as Bálint 
suggested, would be of help, but you MUST look at the occupations in 
band.out after convergence to see if they are very smeared or are 
close to integers.

Hope this add to help your problem.

Regards,

Reinaldo

On 10/18/2012 09:36 PM, 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
>
> On Wed, Oct 17, 2012 at 5:48 PM, Bálint Aradi 
> <balint.aradi at bccms.uni-bremen.de 
> <mailto: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 
> <mailto:anjalisinghromi at gmail.com>
> phone no:+91-89703-58107
>
>
>
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