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
