[Wien] Band structure calculations with spin-orbit coupling

[cesar]

Dear Wien2k users,

I´m having the same problem with the spin orbit coupling calculations.

Init_lapw was apparently Ok (no errors). 
(of course by using spin-polarizated option).

Initso_lapw was apparently Ok (no errors).

All the inits seems to work fine but the problem appears when wien2k
executes lapw1.

I could no find where the error is, probably, because my fully un-experience
in this kind of calculations. So, I was waiting for anyone having the same
problem to comment something about this.

PS: No errors exist when everything is recalculated again without including
so option. Even, I had the joke idea to make the so-calculations without
including the relativistic correction changing by hand the struct-file (but
I still same problem).

Can anyone can share an so-example? (with no scientific interest, just to
learn how-to because the examples not give you any one and, in my case,
there is no-way following the instructions in the guide)

I can share the wrong init files in my case if anyone is interested.

Best Regards
Cesar.

-----Mensaje original-----
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Torsten
Andersen
Enviado el: jueves, 19 de octubre de 2006 7:44
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Band structure calculations with spin-orbit coupling

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/
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