[Wien] number of electrons in valence band

Ricardo Faccio rfaccio at fq.edu.uy
Mon Oct 15 16:37:57 CEST 2007

Dear Rahnama
The number of valence electros is fixed in the case.in2 file.
Are you talking about total number of electrons y valence band? or Are you trying to evaluate it in a specific band?

-----   Ing. Quím. Ricardo Faccio
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
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  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
  ----- Original Message ----- 
  From: hossien rahnama 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Monday, October 15, 2007 7:46 AM
  Subject: [Wien] number of electrons in valence band

  Dear Wien2k users,
  Thanks a lot for your attentions. I want to calculate, number of electrons in valence band for In2O3 with 80 atoms in unit cell. How can I calculate, the number of electrons in valence band for In2O3?
  Thank you for any suggestion in advanced.

  Hossein Asghar Rahnamaye Aliabad(PH.D Student)
  Electroceramic and Material Laboratory
  Department of Physics,Faculty of Science
  Ferdowsi University of Mashhad, Iran
  Phone: +98 511 8644047
  Web: www.um.ac.ir
  Email: ho_ra71 at stu-mail.um.ac.ir, h_rahnamay at yahoo.com

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