[Wien] eigen-spin treatment in core states calculation‏

[Wenmei]

Dear all,
 

In the calculation of core states, Wien2k treats the spin-up electron and spin-down electron respectively from their full relativistic Dirac equations. However, in such calculations the spin(S) is not good quantum number of the system, but the total angular momentum(J=l+S). Actually, in the /SRC_lcore/insld.f the spherical potential file
"case.vspup" is read for solution the "spin-up" Dirac equation and "case.vspdn" for solution of "spin-dn" Driac equation. 
 
Anyone can give me some tips to understand such treatment of independent "spin-up" and "spin-down" electrons with the framework of Dirac equation? In full relativistc situation, the spin-up and spin-down states are always mixed together such that the eigen-spin states actually do not exist.
 
 
Thanks so much.
Wenmei Ming
 
Institute of Physics, 
Chinese Academy of Sciences
Beijing 100190
China



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