[Wien] Regarding moniclinic structure

[Gavin Abo]

As the error tells you, beta should be 90 not 116.641 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012393.html].

Maybe you have put values for the wrong setting.  In Wien2k, you have to 
input the values for the B112/m setting 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-September/019819.html].

On 11/7/2013 4:00 AM, kalsoom Khan wrote:
> Dear All
> i possess some problem in making the structure file for the monoclinic 
> symetry for the space group 12. I put the correct valves but i get this
>
> error: beta = 116.641000  and not equal 90. Exiting now.
> diff: Hg3S2Bi2Cl6.outputsgroup: No such file or directory
> diff: Hg3S2Bi2Cl6.outputsgroup1: No such file or directory
> error: beta = 116.641000  and not equal 90. Exiting now.
> 0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
> error: command   /home/azam1/WIEN2k111-lopw/sgroup -wi 
> Hg3S2Bi2Cl6.struct -wo Hg3S2Bi2Cl6.struct_sgroup -set-TOL=0.00001   failed
>
>
>  so what should i do, please help me.
> with regards
> Kalsoom

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