[Pw_forum] calculation of transition level

[kajal jindal]

Hi,

I want to calculate the transition level with Nitrogen doping in ZnO. For
that, I have to calculate the total energy of the defect by substituting O
by N in the neutral and single negative (1- ) charge states. I don't have
much idea on how to proceed with the calculation of energy in different
charge states. I think that in my scf calculation file, within the atomic
species I have to use the atomic mass of Nitrogen itself and pseudopotential
of oxygen in place of single negative N state. I am really confused as is
this the right way for charged species or are there different
pseudopotential for ions.Can anybody please guide me in doing so???

sincerely,
Miss Kajal
(UTA)(University of Delhi)
Junior Research Fellow
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