[Pw_forum] Fermi energy from scf calculation

[bamidele ibrahim]

Dear Tram,
  For you to get fermi energy from your scf calculation, you need to set you 'occupation=smearing', and they
the type of smearing you want to use follow with 'degauss value'. With all this in place you will get the fermi 
energy.

Regards,

 
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.


________________________________
From: Tram Bui <trambui at u.boisestate.edu>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thursday, October 27, 2011 11:05 PM
Subject: [Pw_forum] Fermi energy from scf calculation


Dear Everyone,
     I have told that the scf calculation would give out the Fermi energy, Ef, of a material system. I have done some nscf, relax and vc-relax calculations for the same material as well. I was able to obtain the Ef on other calculation but not on the scf calculation. would you give me some information on why it was the case?

Regards,

Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu


_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111027/95044750/attachment.html>