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Re: [abinit-forum] Can Abinit export Fermi Energy in the Band Structure calculation?


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  • From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Can Abinit export Fermi Energy in the Band Structure calculation?
  • Date: Sat, 14 Feb 2009 18:11:26 +0100
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The Fermi energy should be taken from the full GS calculation, not the BS, whose k-points are not weighted and distributed evenly throughout the Brillouin Zone. Also, there is no need to calculate the Fermi energy as the density is already fixed. This is why EF is not output for the non scf case.

Matthieu

On Sat, Feb 14, 2009 at 1:31 AM, <6671011@163.com> wrote:
Dear Friends,

   I hope to obtain the Fermi Energy in the Band Structure calculation.
However, Abinit does not export it in the default situation, though it does
that in the GS calculation.

  Is it possible to get it easily by setting some parameter? (I can get the
Fermi Energy according to its definition in the Band Structure, but probably
Abinit has this function already.)


Thanks a lot.

Sincerely,
Guangfu Luo



--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
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Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500



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