Re[2]: [xcrysden] Wigner-Seitz cell

[xcrysden at democritos.it]

Dear, Eyvaz,

Thank you very much! It exactly what I need.

> Below is what you want. You have mistaken with basis
> vectors and number of atoms in the unit cell.=20

> 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!
>>=20
>> 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=20
>> cell of bcc lattice must has truncated octahedron
>> shape. What did I do
>> wrong?



--
Sincerely yours,
Pavel B Sorokin