[Wien] About the total energy when including spin-orbit coupling

[xianghjun]

Dear all,

I want to know the contributes from the spin-orbit to the total energy
in FCC Au.
The energies are the following:
no SO SO with RLO SO without RLO
Energy(Ry) -38095.819508 -38096.348999 -38095.844031
E(SO)-E(no SO)(Ry) -0.529491000001 -0.024523

"SO with RLO" means that I add a p1/2 local orbital in .inso file.

I am puzzled that the enegy between "SO with RLO" and "SO without RLO"
is so large and
the energy difference between "SO with RLO" and "no SO" seems unrealistic.
Would you please tell me which energy when including SO is correct or
even neither is correct?

Best regards,
Hongjun Xiang

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 H. J. Xiang
 Ph.D. Candidate,
 Hefei National Laboratory for Physical Sciences at the Microscale,
 University of Science and Technology of China,
 Hefei, Anhui, 230026,
 People's Republic of China
 Tel.: 86-551-3606428
 Fax.: 86-551-3602969
 E-mail: xhongjun at mail.ustc.edu.cn
 Http://www.bsc.ustc.edu.cn/~hjxiang
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