[DFTB-Plus-User] Fermi Filling

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Jan 7 10:06:43 CET 2013

On 12/22/2012 01:17 PM, 张超 wrote:
> Dear all,
>     Can the Fermi{} filling investigate the electronic excitation by setting the temperature?
>     What is the difference between the the Fermi{} filling and the MethfesselPaxton{} filling?
> Any comment or suggestion is appreciated.
> Regards

 Different problems require different fillings. Typically, for metals
you would use the MethesselPaxton scheme as it ensures better
convergence. (But on the other hand, it could yield "unphysical" fillings.)

  Best regards,


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

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