Re: [Spglib-users] Symmetry identification of POSCAR with corner atoms

[Atsushi T. <atz...@gm...>]

Hi,

Your POSCAR is wrong. It should be like this.

 Fe
   1.0
     1.0000000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000    1.0000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    1.0000000000000000
 Fe
   2
Direct
   0.500000    0.500000    0.500000
   0.000000    0.000000    0.000000

Togo

On Thu, Jan 14, 2016 at 2:14 PM, AP Jena <ap...@gm...> wrote:
> Dear all,
> For an ideal bcc conventional cell with all the corner atoms explicitly
> listed in POSCAR, I wanted to find the symmetry and reduce to primitive cell
> using spglib. I’m not able to manage spglib identify the symmetry. Any
> suggestion appreciated.
> POSCAR::
>
>  Fe
>    1.0
>      1.0000000000000000    0.0000000000000000    0.0000000000000000
>      0.0000000000000000    1.0000000000000000    0.0000000000000000
>      0.0000000000000000    0.0000000000000000    1.0000000000000000
>  Fe
>    9
> Direct
>    0.500000    0.500000    0.500000
>    0.000000    0.000000    0.000000
>    0.000000    0.000000    1.000000
>    0.000000    1.000000    0.000000
>    0.000000    1.000000    1.000000
>    1.000000    0.000000    0.000000
>    1.000000    0.000000    1.000000
>    1.000000    1.000000    0.000000
>    1.000000    1.000000    1.000000
>
> A P Jena,
> Kolkata,
> India.
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...