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

Bálint Aradi aradi at uni-bremen.de
Wed Dec 6 13:41:24 CET 2017

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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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