Messages

61

General Questions and Answers / Re: Broadening technique

« on: August 18, 2015, 10:52 »

Hi Anders

Thanks for your answer.
I would say it is mainly for convergence (and total energies) issues. With MV and MP it is possible to use larger broadening (temperature T) than Fermi Dirac (FD) while keeping a good estimate of the total energy. Indeed if you plot E(T) it is very flat over a very large range for MV and MP while it increases rapidly with FD. This usually facilitates the convergence keeping a behaviour similar to T=0..

Cyrille

62

General Questions and Answers / Broadening technique

« on: August 17, 2015, 16:14 »

Hello

I have a question regarding the broadening technique in a standard scf calculation within ATK.
From the vnl interface it seems that I have only access to Fermi-Dirac broadening.
Is it possible to use Marzari-Vanderbilt or Methfessel-Paxton broadening as well?

thanks in advance

Cyrille


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