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

[Stefaan Cottenier]

The number of majority and minority spins per orbital (within the muffin tin sphere of the atom only!) is given in a series of numbers in the :QTLxxx line, where the :PCSxxx line above it tells you what every number means. For instance:

:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
:QTL001: 1.0355 2.9406 2.4833 0.0021 0.9807 1.9598 0.0000 0.4858 0.9931 1.0042

There is such a line for majority and for minorty spin. Subtract them from each other, and you have the magnetic moment per orbital (within the sphere).

Stefaan


Van: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] Namens Peram sreenivasa reddy
Verzonden: maandag 5 maart 2018 5:15
Aan: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Onderwerp: [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
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