[Wien] case.inst

王静 wangjingjing at ciac.jl.cn
Mon Nov 30 03:44:24 CET 2009


Dear Prof. Blaha and Wien Users,
   I am trying to work out the electrons arrays according to the file case.inst, but I do not know the exact meaning of “Relativistic quantum number”. For example, a list in the file case.inst:
 Ar 2
 3,  2, 2.0 
 3,  2, 1.0 
 4, -1, 1.0
 4, -1, 1.0
I take for that: there are two 3d electrons and one 4s electron in the spin-up channel, one 3d electron and one 4s electron in the spin-down channel. In other words ,three 3d-electrons occupy two orbits. Am I right? 
Thank you for any help.

        wangjingjing at ciac.jl.cn
          2009-11-30


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