[Wien] CORE electrons leak out of MT-sphere !!!!

[Gavin Abo]

For 12_B2/m, Wien2k requires Transform a structure to an alternative 
setting Transform a structure to an alternative setting B112/m, which is 
also called 12 (C 2/m) [unique axis c] cell choice 2 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017828.html]. 
You have used the B2/m11 setting.

On 1/15/2013 2:06 AM, Jinjan Ren wrote:
> Dear  Laurence Marks:
>                Thank you very much for your email.you are right. The structure
>                should be wrong. But I don't know where is the wrong of the
>                structure. The initinal structure of this C2/m (12). But in
>                wien2k, there is no such space. So I convert convert C2/m to
>                B2/m as  with setstru
>                (http://www.cryst.ehu.es/cryst/setstru.html).  Do you think this
>                is ok. The initial  and  fina structure is :
>
> Setting Transformation
> Initial structure
> Initial Setting: (12)    C2/m
> 12
> 4.278 10.099 15.375 130.97 90 90
> 6
> Au      1       -       0.000000        0.123880        0.911190
> La      1       -       0.500000        0.310770        0.131320
> La      2       -       0.000000        0.732630        0.672920
> P       1       -       0.000000        0.449600        0.046300
> P       2       -       0.500000        0.974100        0.852600
> O       1       -       0.000000        0.368300        0.221000
>
> Final structure
> Final Setting: B2/m11 (12)
> 12 #B2/m11
> 10.0990 15.3750 4.2780 90.00 90.00 130.97
> 6
> Au      1       -       0.123880        0.911190        0.000000
> La      1       -       0.310770        0.131320        0.500000
> La      2       -       0.732630        0.672920        0.000000
> P       1       -       0.449600        0.046300        0.000000
> P       2       -       0.974100        0.852600        0.500000
> O       1       -       0.368300        0.221000        0.000000

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