[Wien] DOS of isolated H atom

Maxim Rakitin rms85 at physics.susu.ac.ru
Mon Sep 10 14:52:30 CEST 2012


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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