[DFTB-Plus-User] As2S3 optimization

[Bálint Aradi]

Dear Veerpal,

On 02/19/2015 06:13 AM, veerpal kaur dhiman wrote:
> Dear Sir,
>  
> As you said in previous mail that i should take "d" shell for maximum
> angular momentum of As and S , i tried optimization by setting "d" for
> max ang. momentum but with these changes geometry is converging after
> 3345 steps more than before. and coordinates are not optimized.
>       I want to ask that is it right to converge a geometry in such a
> large no. of steps ?
> and please give more suggestions about my program.

For complicated and big systems, it could take so long, yes.

  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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