[Pw_forum] High-spin and Low-spin configuration

[paresh rout]

Dear all,
          I am carrying out a magnetic calculation on Bi2FeCrO6 which has
been shown to have ferrimagnetic ground state involving the high-spin
configuration on Iron.If I want to look at the difference in energy in
high-spin and low-spin configuration how can I target these two ground
states ?
 I started with starting magnetisation on Fe = 1 and Starting magnetisation
on Cr=-0.6.
Mixing beta=0.3D0
And get the high-spin configuration with absolute Magnetisation>7.
I tried to start with magnetisation 1 on Fe and -3 on Cr to biased towards
low-spin  but ended up with the same absolute magnetisation > 7.
I appreciate any help regarding this issue.

Regards
paresh
Ph.D student, IISER BHOPAL
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