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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