[Wien] [SPAM?] Plot band structure with SO

[xianghjun]

Niu Sampson wrote:

> Dear all,
> As we know LAPWSO can mix the spin-up and spin-down states. Then if I
> calculate the band structure of Fe with so, how can I plot the band
> structure ?
> Should I get two structures with spin-up and spin-down respectively,
> or get one which mixed the two spins .
> Dose it mean that the spin is still a good quantum number if I get the
> spin-up and -down band structure respectively?
>
> Thanks!
>
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Dear Sampson,

You can get a band structure plot with two spins mixed.
As a matter of fact, this issue has been discussed before, please see:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-November/001565.html

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