[Wien] About min when including spin-orbit coupling

xianghjun xhongjun at mail.ustc.edu.cn
Sun Feb 19 02:27:22 CET 2006


Dear all,

I want know the status of the implementation of the spin-orbit coupling,
since I learn from http://www.wien2k.at/reg_user/limitations/ that
"*In spin-orbit calculations forces are not yet implemented*".
However, when I using the min program with -so switch
to optimize the structure, I don't see any warning or error.
So, is the procedure to obtain the relaxed structure correct?

Thanks in advance.

Best regards,
Hongjun Xiang

=============================================================
 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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