[DFTB-Plus-User] Problem of periodic structure optimization

[Bálint Aradi]

Dear 冯帅,

>    I want to optimize a structure of two molecules absorbed on a
> periodic TiO2 surface. But the structure of the periodic system cannot
> converge after several steps. I changed my initial  configuration
> several times, but the problem has not gone away. So I attach my input
> files to seek help that whether the parameters are wrong.

I can't see anything basically wrong with your input. Not sure, whether
your structure is sensitive to that or not, but you could increase the
electronic temperature to something like 100 K and try to make the
SCCTolerance somewhat lower, let's say 1e-6.

  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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