The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

ABINIT counts the number of electrons from the data contained in the  
pseudopotential,
and automatically initialize the occupation numbers, in the variable  
"occ". So, you should
run ABINIT without specifying nband neither occ, and see what are the  
bands that ABINIT
decided to occupy. These are the valence bands. Unoccupied bands are  
the conduction bands.
Then, you might increase nband, putting more unoccupied states than  
chosen by default
by ABINIT.

Xavier


On 15 Oct 2007, at 13:02, m_mousavi1980@yahoo.com wrote:

> Dear abinit 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.