[Wien] DOS of isolated H atom
fecher at uni-mainz.de
Mon Sep 10 15:01:43 CEST 2012
what do you expect when you try to plot the density of states of a single hydrogen atom ?
a delta function at -1 Ry ?
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
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.
South Ural State University
email: rms85 at physics.susu.ac.ru
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