[Pw_forum] how to build a I43-d structure in pwscf?

[Wei Zhou]

thank you very much ,it is very kind of you

2008/9/2 Eyvaz Isaev <eyvaz_isaev at yahoo.com>

> Hi,
>
> See http://cst-www.nrl.navy.mil/lattice/struk/Li_cI16.html
> or
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=220
>
> > fractional coordinates (0.044 0.044 0.044)
> Most likely they are internal parameters.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
> --- On Tue, 9/2/08, Wei Zhou <zdw2000 at gmail.com> wrote:
>
> > From: Wei Zhou <zdw2000 at gmail.com>
> > Subject: [Pw_forum] how to build a I43-d structure in pwscf?
> > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > Date: Tuesday, September 2, 2008, 3:53 AM
>  > hello ,
> >        I want to build a body center unit cell with 16
> > atoms in convention
> > cell , 8 atoms in primitive cell, it has the I-43d group
> > space with wyckoff
> > 16c,and have a fractional coordinates( 0.044 0.044
> > 0.044),however ,I can not
> > build it with pwscf correctly .would some one help me? any
> > help will be
> > appreciated
> > best wishes
> >  the basic vector and crystal coordination  of atoms are
> > writed as follow
> > primitive cell,
> >       -4.999999999999993       5.000000000000001
> > 5.000000000000004
> >        5.000000000000001      -5.000000000000002
> > 4.999999999999996
> >        5.000000000000000       4.999999999999999
> > -4.999999999999999
> >
> >
> > coordination
> >    0.0880000293254852   0.0880000293254852
> > 0.0880000293254852
> >    0.4999999999999999   0.9999999999999998
> > 0.4119999706745147
> >    1.0000000000000000   0.4119999706745149
> > 0.4999999999999999
> >    0.4119999706745147   0.4999999999999998
> > 0.9999999999999998
> >    0.5880000293254851   0.5880000293254851
> > 0.5880000293254851
> >    1.5000000000000000   1.0000000000000000
> > 0.9119999706745148
> >    0.9119999706745149   1.5000000000000000
> > 0.9999999999999999
> >    0.9999999999999999   0.9119999706745147
> > 1.4999999999999998
> > .
> > --
> > ZhouDawei
> > JiLin Universiyt ,ChangChun ,China
> > zdw2000 at gmail.com
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
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-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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