[Wien] role of so

[Igor Djerdj]

Dear all,
I run sp calculation with LSDA+U+so for Nd(OH)3, where U is calculated according to Novak s prescription. I noticed that in this case I still have 4f bands at EF for spin up configuration which is wrong. When I switched off so interaction then I got correct ground state i.e. 4f bands are located within the band gap. What is explanation for this?
Regards,
Igor
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