[Wien] error in DSTART

[Peter Blaha]

It cannot by "YGd", since it has 12 Gd atoms and 20 Y !!

I'm pretty sure you neglected previous recommendations by sgroup
(or error messages by symmetry).

You cannot have a position which is 20 fold. This does not exist in nature.

Is this not an FCC cell ???

You have to follow the suggestions of sgroup.

On 01/20/2014 05:29 AM, s07tf005 at mail.saitama-u.ac.jp wrote:
> Dear wien2k users and developer,
> 
> I am running this case (GdY.struct)
> Title
> Lattice type:P
> Lattice parameters in Å
> a=b=c=10.5034375
> α=β=γ=90.0000000
> Inequivalent Atoms:2
> Atom1:Gd Z=64.0 RMT=2.5
>   Pos 1:X=0.0000000 Y=0.0000000 Z=0.0000000
>   Pos 2:X=0.5000000 Y=0.0000000 Z=0.5000000
>   Pos 3:X=0.0000000 Y=0.5000000 Z=0.5000000
>   Pos 4:X=0.5000000 Y=0.5000000 Z=0.0000000
>   Pos 5:X=0.2500000 Y=0.2500000 Z=0.0000000
>   Pos 6:X=0.7500000 Y=0.2500000 Z=0.0000000
>   Pos 7:X=0.2500000 Y=0.7500000 Z=0.0000000
>   Pos 8:X=0.7500000 Y=0.7500000 Z=0.0000000
>   Pos 9:X=0.2500000 Y=0.2500000 Z=0.5000000
>   Pos 10:X=0.7500000 Y=0.2500000 Z=0.5000000
>   Pos 11:X=0.2500000 Y=0.7500000 Z=0.5000000
>   Pos 12:X=0.7500000 Y=0.7500000 Z=0.5000000
> Atom2:Y Z=39.0 RMT=2.5
>   Pos 1:X=0.5000000 Y=0.0000000 Z=0.0000000
>   Pos 2:X=0.0000000 Y=0.5000000 Z=0.0000000
>   Pos 3:X=0.0000000 Y=0.0000000 Z=0.5000000
>   Pos 4:X=0.5000000 Y=0.5000000 Z=0.5000000
>   Pos 5:X=0.2500000 Y=0.0000000 Z=0.2500000
>   Pos 6:X=0.2500000 Y=0.0000000 Z=0.7500000
>   Pos 7:X=0.7500000 Y=0.0000000 Z=0.2500000
>   Pos 8:X=0.7500000 Y=0.0000000 Z=0.7500000
>   Pos 9:X=0.2500000 Y=0.5000000 Z=0.2500000
>   Pos 10:X=0.2500000 Y=0.5000000 Z=0.7500000
>   Pos 11:X=0.7500000 Y=0.5000000 Z=0.2500000
>   Pos 12:X=0.7500000 Y=0.5000000 Z=0.7500000
>   Pos 13:X=0.0000000 Y=0.2500000 Z=0.2500000
>   Pos 14:X=0.0000000 Y=0.2500000 Z=0.7500000
>   Pos 15:X=0.0000000 Y=0.7500000 Z=0.2500000
>   Pos 16:X=0.0000000 Y=0.7500000 Z=0.7500000
>   Pos 17:X=0.5000000 Y=0.2500000 Z=0.2500000
>   Pos 18:X=0.5000000 Y=0.2500000 Z=0.7500000
>   Pos 19:X=0.5000000 Y=0.7500000 Z=0.2500000
>   Pos 20:X=0.5000000 Y=0.7500000 Z=0.7500000
> 
> 
> During the initialization ,I get the following error
> 
> error in DSTART
> 'ROTDEF'-no symmetry oprration found
> 'ROTDEF'-for jatom, index 1 2
> 'ROTDEF'-atomposition of jatom 0.0000000 0.0000000 0.0000000
> 'ROTDEF'-atomposition of index 0.5000000 0.0000000 0.5000000
> 
> 
> there is a solution?
> Thank you for reading this mail.
> Any comment will be very helpful for me.
> 
> 
> --
> Bachelor Student in Japan
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------