[Pw_forum] Charged impurity

[mkondrin]

Dear QE developers and users!

I don't quite get how I can instruct QE to calculate band structure of 
material with charged impurities. As I gather from the previous 
discussion in this mailing list it just requires setting tot_charge 
parameter to non-zero value. I tried this but difference between the 
charged and non-charged impurity to me seems negligible. It is also 
unclear to me  -- tot_charge parameter corresponds to the whole cell (or 
supercell) which can be very large so the charge is smeared between 
hundreds or so atoms among which only one or two ones are impurities. 
Can I just set the charge of just these few atoms to non-zero value?

Thank you in advance for your advice!

Sincerely yours,

M.V.Kondrin,

High Pressure Physics Institute RAS , Troitsk, Russia