[Wien] A question in DOS please

[Qiwen YAO]

Dear Xavier,
Thank you so much for the explanation. I am now clear in this.

Much appreciate your time and help.

Kind regards,
Wen


You must multiply the Mn(3d) DOS by the multiplicity factor (number of
equivalent atoms).
For instance, if Mn atom has 4 equivalent positions, you must multiply
by 4 the Mn(3d) DOS.
A way to better understand how the case.qtl file is constructed is to
look inside.
You will see that the Mn(total) include the multiplicity, while
Mn(orbital s, p, d, or f) is for 1 atom.
Thus DOS(Mn [TOTAL] ) = N * ( DOS[s] + DOS[p] + DOS[d] + ... )
with N the manganese multiplicity.

Best Regards

Xavier

------Original Message------
From:"Rocquefelte"<Xavier.Rocquefelte at cnrs-imn.fr>
To:"A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>
Cc:
Subject:Re: [Wien] A question in DOS please
Date:05/16/2012 07:25:28 AM(+0200)
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Dr QiWen YAO
JSPS Fellow
Multifunctional Materials Group
Optical and Electronic Materials Unit
Environment and Energy Materials Research Division

National Institute for Materials Science

1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501

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