[QE-users] Question about spin polarized calculation

[Shenli Zhang]

Dear QE users,

I’m quite new to QE and was trying to get the energy difference among different spin state (low spin, intermediate spin and high spin) in the LaCoO3 compound. I started with a simple rhombohedral primitive cell which has 2 Co, 2 La and 6 O in it. To depict the high spin state, there will be 4 net spins up, so I set the tot_magnetization=8. And for the intermediate spin state, I set tot_magnetization=4.

The output has the total magnetization equals exactly to the number I set, and absolute value is very close to that (e.g., 4.09 for IS state), which seems OK to me. But if I check the magnetization value on each atom, for HS state, O has 0.29 value and both Co has 2.82. I would imagine it should be 0 for O and 4 for Co each. And for IS state, the two Co has different values, one is 0.98 and the other is 2.28. I was expecting the value to be 2 for each Co. I’m wondering if these are reasonable results? Should I expect or is there a way to get the ideal spin state in the real calculation?

Thank you so much for your help!

Sincerely,

Shenli
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