[Wien] eigen-spin treatment in core states calculation

[MingWenmei]

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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