[Wien] problem when including spin-orbit

[Peter Blaha]

I checked with your struct file.

The problems occur in symmetso because of your monoclinic angle beta.

As temporary fix, just edit case.struct and put beta to 89.9 degree; run initso; and
afterwards change it back to the desired angle.

Peter Blaha

王静 schrieb:
> Dear Prof. Blaha and Wien Users,
>    I am doing a spin-polarised calculation including spin-orbit. The GGA calculation I run first goes through without any problems, the results were saved then, when I try to execute “initso_lapw” and was asked “Do you have a spinpolarized case (and want to run symmetso) ? ” I say “y” ,it goes all right, then I was asked “Do you want to use the new structure for SO calculations ?” I say “y”, the problem occurred, The error message is :
> Image              PC                Routine            Line        Source             
> kgen               000000000045082F  Unknown               Unknown  Unknown
> kgen               000000000044E592  Unknown               Unknown  Unknown
> kgen               000000000044E518  Unknown               Unknown  Unknown
> kgen               0000000000430233  Unknown               Unknown  Unknown
> kgen               000000000042FE9C  Unknown               Unknown  Unknown
> kgen               000000000041A16F  Unknown               Unknown  Unknown
> kgen               000000000040454D  Unknown               Unknown  Unknown
> kgen               0000000000403C1A  Unknown               Unknown  Unknown
> libc.so.6            0000003B2561C40B  Unknown               Unknown  Unknown
> kgen                0000000000403B45  Unknown               Unknown  Unknown
> It is very strange that the file case.struct left only two inequivalent atoms after “initso_lapw” while it is four primitively, and the case.struct_so has only two inequivalent atoms, too. Does anyone meet this kind of problem? Thanks in advance for any help!
> 
> 	
> 
> 　　　　　　　　
>  				
> 
> 　　　　　　　　WangJing
> 　　　　　　　　wangjingjing at ciac.jl.cn
> 　　　　　　　　　　2009-12-08
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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