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

[Maxim Rakitin]

Dear Prof. Fecher,

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?

Thanks,
Maxim

10.09.2012 19:01, Fecher, Gerhard ?????:
> what do you expect when you try to plot the density of states of a single hydrogen atom ?
>
> a delta function at -1 Ry ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Maxim Rakitin [rms85 at physics.susu.ac.ru]
> Gesendet: Montag, 10. September 2012 14:52
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] DOS of isolated H atom
>
> Dear WIEN2k community,
>
> I am trying to plot DOS for isolated hydrogen atom in a large box
> (20x20x20 a.u.), so the H atom is in the center of the cell (0.5; 0.5;
> 0.5 with P group of symmetry). I use Rmt(H)=0.7 a.u. and 1 k-point. But
> when I try to plot the total H DOS or total DOS of the cell, I get zero
> values. Does anybody have any idea what I did wrong? Is it possible to
> plot DOS of isolated atoms in principle?
>
> Thank you in advance.
>
> --
> Best regards,
>      Maxim Rakitin
>      South Ural State University
>      Chelyabinsk, Russia
>      email: rms85 at physics.susu.ac.ru
>      web: http://www.susu.ac.ru
>
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