[DFTB-Plus-User] Optimization error

[Bálint Aradi]

Dear Sarah,

> I tried to use DFTB+ to calculate the DOS of a graphene nanomesh
> system, but the final structure after optimization is completely
> different from the input structure. Tow pictures are attached for the
> input and output structures. Any help?

This could have many reasons (not using temperature, bad k-point
sampling, wrong use of SK-files, etc.). Without seeing your input file,
it is impossible to tell.

  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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