[Wien] DOS plot

Mojtaba AlaviSadr (Zareii) smojtaba.zareii at gmail.com
Mon Feb 3 17:57:47 CET 2014


Dear wien2k users

I have a question about "DOS". As known, during editing file "case.int" we
chose "1" for "s" orbitals. Now I have a question as follows:

Suppose the elemental Iron (pure Fe) is our sample which has 4 s-orbitals,
*i.e.* 1s, 2s, 3s and 4s. If we chose E(cut-off) = -6 Ry, only 4s states
will be considered as valence electrons. When we plot DOS for "Fe-s" states
(chose "1" in file case.int), the contribution of which state (1s, 2s, 3s
and/or 4s) is shown in DOS figure? Does the contribution of 4s states are
only shown or its DOS plot includes the contribution of all s orbitals?





Cloud you please help me with this problem?

Thank you,

Zareii
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140203/01195721/attachment.htm>


More information about the Wien mailing list