[xcrysden] Wigner-Seitz cell

[Eyvaz Isaev]

Dear Pavel, 

Below is what you want. You have mistaken with basis
vectors and number of atoms in the unit cell. 

Bests,
Eyvaz.

#####################################################
 DIM-GROUP
 3   6
 PRIMVEC
    1.4350000000    1.4350000000    1.43500000000
    1.4350000000   -1.4350000000    1.43500000000
   -1.4350000000    1.4350000000    1.43500000000
 CONVVEC
    2.8700000000    0.000000000    0.0000000000
    0.0000000000    2.870000000    0.0000000000
    0.0000000000    0.000000000    2.8700000000
 PRIMCOORD
 1 1
 26     0.0000000000     0.0000000000     0.0000000000

--- psorokin@iph.krasn.ru wrote:

> Hi!
> 
> I have tried to visualize Wigner-Seitz cell of bcc
> structure (Fe) but
> I've got the wrong cubic shape of one. I wonder
> because Wigner-Seitz 
> cell of bcc lattice must has truncated octahedron
> shape. What did I do
> wrong?
> 
> ====
>  DIM-GROUP
>  3   6
>  PRIMVEC
>     2.8700000000    0.000000000    0.0000000000
>     0.0000000000    2.870000000    0.0000000000
>     0.0000000000    0.000000000    2.8700000000
>  CONVVEC
>     2.870000    0.000000    0.000000
>     0.000000    2.870000    0.000000
>     0.000000    0.000000    2.870000
>  PRIMCOORD
>  2 1
>  26     0.0000000000     0.0000000000    
> 0.0000000000
>  26     1.4350000000     1.4350000000    
> 1.4350000000
> ===
> 
> Thanks in advance,
> Pavel
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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev@fysik.uu.se, eyvaz_isaev@yahoo.com


       
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