[Wien] The effects of spin-orbit on DOS

[Torsten Andersen]

Dear Dr. Duan,

you will have to include SO also in the SCF cycle - otherwise it does 
not make any sense.

Best regards,
Torsten Andersen.

¶Îº× wrote:
> Dear Dr.Peter Blaha,
> I am highly appreciated for your help. I am puzzled with another 
> problem: After doing the relaxation without including spin-orbit (SO) 
> for zinc-blende CdZnTe successfully,I try to calculate the density of 
> states (DOS) for the relaxed structure. If  SO is not considered, the 
> overall distrubution of DOS is well consistent with literature; but a 
> notable shift in energy position occures once SO is included. Does SO 
> really have significant effects on the DOS? How to deal with this problem?
> Best regards,                 
> H. Duan
> National Laboratory for Infrared Physics
> Shanghai Institute of Technical Physics
> Chinese Academy of Sciences
> 500 Yutian Road
> Shanghai 200083
> P.R.China.
> duanhe at mail.sitp.ac.cn
> duanhe1977 at yahoo.com.cn¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡
> Tel:0086-21-65420850*24105(24311)
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/