Daer Wien users,
I'm trying to calculate the possible low-spin and high-spin
states of La0.75Sr0.25CoO3 compound. In order to define the Low spin , I
modified the case.inst file so the up and down spin of Co d-orbitals are equal,
also for the case of high spin I put the maximum number of unpaired electrons.
See the files below:
Low spin
----------
Co
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,1.5 N
3,-3,1.5 N
4,-1,1.0 N
4,-1,1.0 N
High Spin
----------------
Co
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,0.0 N
4,-1,1.0 N
4,-1,1.0 N
But In both cases I got a moment of 3.14 mb on the Co atom.
So what do you think is wrong, here?
Thanks in advance
Bothina
