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remove electrons from the valence band

Posted: Fri Mar 16, 2007 6:24 pm
by user
Dear All,

Is there any way/trick to move electron(s) from somewhere in the valence band (say, at -4 eV w.r.t. the Fermi level, or from a certain orbital) to the conduction band?

Thanks.

remove electrons from the valence band

Posted: Thu Mar 22, 2007 12:56 pm
by admin
you can choose the occupancies of the states by hand ( FERWE, FERDO), but please be aware that this has to be done for all states (i.e, if you have more than just the Gamma point, there is an additional loop over the k-points)