[Wien] [Wien2k User Group] [Wien2k] Clarification on case.outputsgroup

[Sergiu Arapan]

Hi Ghosh,

You have o body-centered lattice (tI116 ), therefore there are 116 atoms 
in the conventional unit cell and only 58 atoms in the primitive cell.

Regards,
Sergiu Arapan

Ghosh SUDDHASATTWA wrote:
>
> Dear Wien2k users,
>
> I am working on a system with space group I41/a: origin choice: 2 with 
> Pearson symbol tI116.
>
> The StructGen module generated 58 positions.
>
> During initialization, the space group found by sgroup was the same as 
> was entered during structure generation.
>
> In the case.outputsgroup, though
>
> The following line is seen
>
> No. of atoms in cell (only atoms in primitive cell): 58
>
> Should it not be 116 as per the Pearson symbol.
>
> I was also surprised that 58 positions only were generated in 
> StructGen, exactly half of 116.
>
> How is this so?
>
> Kindly clarify.
>
> Or I am making a mistake somewhere.
>
>  
>
> Suddhasattwa Ghosh
>
>  
>
>  
>
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