[Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

[Fecher, Gerhard]

you find the charges and magnetic moments inside the spheres as well as the interstitial in the file case.scfm (indeed also in case.scf)

Your remark 
" As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons."
might not be the truth, in case of Mn you find very often (not to say mostly always) localized magnetism !

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
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peram sreenivasa reddy [peramsreenivas at gmail.com]
Gesendet: Montag, 5. März 2018 05:15
An: A Mailing list for WIEN2k users
Betreff: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

Dear Wien2K,

I am working on magnetic metallic systems which are having Mn atoms, which are responsible for magnetic nature in these systems. As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons. Here i just want to know the number of electrons in majority and minority spin cases separately for Mn-3d orbitals. From the density of calculations i can find the states for the Mn-3d orbitals. But i want to calculate the number of electrons. Is there any file to get the information regarding the number of electrons in each spin case?


Thanking you.
--
P.V.SREENIVASA REDDY
Research Scholar
Department of Physics
Indian Institute of Technology
Hyderabad