[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14

[Bálint Aradi]

On 07/22/2014 02:58 PM, SRKC Sharma Yamijala wrote:
> Dear Dr. Aradi,
> 
> I have tried with increasing the electronic temperature to 100K and I
> found that the system has converged, but, the final geometry is not what
> is expected to be. It ran for about 15 min on a single processor. I have
> attached the input, initial and final geometries for your reference.

You structure exploded due to the too high filling temperature. Please
note, that in DFTB+ everything is specified in atomic units (with
Hartree as energy unit) unless you specify the unit explicitely. In
order to set 100 K, you need

  Filling = Fermi {
    Temperature [Kelvin] = 100.0
  }

You used 100 Hartree instead, which is 5 orders of magnitude higher.

  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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