[Wien] How to set a specific spin state

[Yfding]

Dear Wien2k developers，


In Wien2k, case.inst file allows to define the spin-state of certain atoms, and it consists of the relativistic quantum number. It seems that relativistic quantum number cannot be directly connected with the occupation of 3dx2-y2, 3dz2, 3dxy, 3dxz, 3dyz. My question is, how do I set a specific spin state, like low spin Co3+ ( t2g orbit is filled with 3 spin up electrons and 3 spin dn electrons to make the total spin equals zero while no electron exist in eg orbit ), by rewriting case.inst file ?


The second question is about Table 6.6: Relativistic quantum numbers in user's guide. In the last two columns, max. occupation of s = -1 is 4, and max. occupation of s = +1 is 6 for l = 2. It seems that max. occupation for d orbit will lead to total spin equals (-1)*4+1*6=2. Is it right ?


Any comments would be highly appreciated. Thanks in advance!
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