[DFTB-Plus-User] MDrestartFrequency

[Bálint Aradi]

Dear Xiaobao Zhang,

On 01/27/2015 03:11 PM, jsxz wrote:
> *Dear all,*
> 
> *I calculate the MD for CNT by using the SCC-DFTB_MPI, I got some
> troubles below,*
> *(1)  steps=5000, MDrestartFrequency=1*
> 
> *(2)  steps=5000, MDrestartFrequency=10*
> 
> *The result from the setting (1) is different from that of the setting
> (2) when theMD iteris bigger than 300 steps.  *
> *The difference is more and more big with the MD iter increasing.    Why?*

Could you specify more in detail, what do you mean, with "the result is
different".

  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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