[Wien] Band structure calculations with spin-orbit coupling

[Torsten Andersen]

Dear Baoling,

a few ideas:

is your struct file OK? I assume not, since you got an error already in 
lapw1...

did the initialization (init_lapw) work correctly?

did you properly run initso_lapw?

is your system spin-polarized? Then you need to tell the program that 
during initialization (dstart). And you need to use runsp_lapw...

Basically, I would suggest you to follow the instructions in the userguide.

It is difficult to say anything more precise, given the description. 
What is in your error files?

Best regards,
Torsten Andersen.


naivebamboo Huang wrote:
> Dear Wien2K users,
>   I am trying to calculate the band structure of Bi2Te3 with spin-orbit 
> coupling. But I
> failed and an error "bad header" appeared. The task stopped during doing 
> lapw1
> calculation. Sometimes a message "spin polarization is not specified" 
> appeared. But when I chose
> the option "spin polarization", it didn't work yet. I am not sure if I 
> should
> choose the option "spin polarization". I tried the band structure 
> calculation for CoSb3
> without spin-orbit coupling before, and no problem was found.
>   Could anyone give me some suggestion? Your help would be greatly 
> appreciated.
> 
> Thanks very much
> 
> Baoling
> 
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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/