I'm working on transport properties of a system which contains Fe. I went through OpenMx examples and I came across this fact that the number of spin up electrons have been set to 8 (and 6 down electrons). I couldn't figure it out, why this is so. Based on Fe's orbitals ( ... 3p6 3d6 4s2) I count 9 spin up electrons and 5 spin down ones. Is there any special reason for this arrangement?
Best wishes Sepideh
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Re: Fe spin numbers( No.1 )
Date: 2014/11/13 09:26
Name: T. Ozaki
Hi,
There is no special reason for the specification. You can try the calculations with different setting. Please also note that the initial setting may affect the result if your system contains ions with subtle magnetic states such as low-spin state, high-spin state, and in between them.
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Fe spin numbers
Re: Fe spin numbers