[Wien] FER: Fermi level position problem

Bertoni Giovanni giovanni at cemes.fr
Wed Nov 5 08:38:41 CET 2003


Dear wien users,
 I am calculating on different systems, but I have the same problem:
plotting the band structure the Fermi Level is often 0.2 - 0.4 eV lower
in energy (down into the Valence Band) than the expected position (after
have introduced the value from .scf file into .insp file). The problem
is for exemple in calculating graphite. I have done convergence in
charge with 0.0001 of convergence parameter. Is it a problem of
convergence? Or is it something else?
Pheraps someone had the same problem... please tell me.
Thank you
giovanni



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Giovanni BERTONI
CEMES/CNRS - 29 Rue J. Marvig - BP 4347
31055 Toulouse Cedex 4 - FRANCE
Tél: 33 (0)5 62 25 78 22 - Fax: 33 (0)5 62 25 79 99
e-mail: giovanni at cemes.fr
http://www.cemes.fr
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