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<div class="moz-cite-prefix">Dear Prof. Fecher,<br>
<br>
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<sup>-</sup>. Is it
possible in WIEN2k?<br>
<pre class="moz-signature" cols="72">Thanks,
Maxim
</pre>
10.09.2012 19:01, Fecher, Gerhard пишет:<br>
</div>
<blockquote
cite="mid:E798E67807E1EB4F951C7FE5A17AC8508A273E05@E14MDB-02.zdv.Uni-Mainz.DE"
type="cite">
<pre wrap="">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: <a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von &quot;Maxim Rakitin [<a class="moz-txt-link-abbreviated" href="mailto:rms85@physics.susu.ac.ru">rms85@physics.susu.ac.ru</a>]
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: <a class="moz-txt-link-abbreviated" href="mailto:rms85@physics.susu.ac.ru">rms85@physics.susu.ac.ru</a>
web: <a class="moz-txt-link-freetext" href="http://www.susu.ac.ru">http://www.susu.ac.ru</a>
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</pre>
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