[Wien] DOS of isolated H atom

[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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