[Wien] description of case.inst file

[Peter Blaha]

You are right. This is an approximate treatment of magnetism + 
spin-orbit coupling and in principle spins could mix, ....

However, for core states this is a good approximation (there is an old 
paper by Guo, ... Blaha showing this for bcc Fe).


On 07/09/2013 09:22 AM, saurabh samant wrote:
> Dear WIEN2k authors and users,
> Plz refer to case.inst file of Zn in pg. 84 of UG 12.1 version. In line
> 3 first column gives the principal quantum no., second column gives the
> relativistic quantum no. which refers to a particular set of of orbital
> quantum no. and spin quantum no. For example relativistic quantum no. -3
> refers to l=2 & s=+1(spin up). Then why there are two lines again for
> relativistic quantum no. -3 one up &   one down. Please explain.
> Thanks you in advance,
> Saurabh Samanta
>
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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