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

[Maxim Rakitin]

Dear Stefaan,

Thanks for useful information.

Maxim

10.09.2012 20:08, Stefaan Cottenier пишет:
>
>> 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
>
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