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

[Eyvaz Isaev]

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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