[Wien] [?? Probable Spam] Re: DOS of isolated H atom

[Stefaan Cottenier]

> Thanks for your reply. I'd like to integrate the density of states to
> check if the charge on H atom is exactly 1 e^- . Is it possible in WIEN2k?

Have a look in case.outputtup/dn : next to the column with the DOS 
(exactly the same as the one you find in case.dos1up/dn), you'll find 
also a column with an accurately calculated integrated DOS. It will jump 
from zero to one at some place, even if the energy grid is too sparse to 
capture the DOS-peak itself.

Stefaan