[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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