[DFTB-Plus-User] Problem with SCC correction when calling DFTB+ externally via ASE

[Bálint Aradi]

Dear Robin,

> Filling = Fermi{ 
> 
>    Temperature = 2000 
> 
>    } 
> 

Note, that the temperature is given in atomic (Hartree) units, unless
you specify it otherwise. Probably, you wanted to set the following?

Filling = Fermi {
  Temperature [K] = 2000
}

  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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