[Wien] space group p-3m1 (164)

[Laurence Marks]

What you sent is P3M1, the conversion is right, this is "operator
error". In Wien2k you cannot have two types of atom at a site, so if
you want to do a random alloy such as this you have to generate a
supercell with 50-50 occupancies of the Li/Na atom, which you can
arrange to have inversion symmetry.

2010/12/6 ahmed amine <ahmedamine_dz at hotmail.fr>:
>
> hi
> i have  a problem concerning the space group of my structure
>
> Ni       1b    -3m    0      0       0
> Li/Na  2d    3m   1/3   2/3   0.649    space group P-3M1(164)
> O         2d    3m   1/3   2/3   0.233
>
> i try to tun this structure
> but the code recognize it as P3M1 (156)
> because of the spleet of 3m Li/Na ( look like: 1 b 3m 1/3, 2/3 , z)
> so i try every think i know but always the same problem
> when i do relaxation the position 1b change became (0 0 z)
>
> so any adias please
>
>
>
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.