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

[Jinjan Ren]

Dear Gavin Abo:
                Thank your very much for your help. It works now!
Best,
Jinjun







 wrote on 2013-01-15:
> 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