[Wien] Reg:structure generation

[Stefaan Cottenier]

I guess that when you say you expect 2 formula units per unit cell, you 
mean 2 formula units per *conventional* unit cell. However, WIEN2k needs 
only the *primitive* unit cell. For a body centered group as this one, 
the primitive cell is one half of the conventional one.

Stefaan


On 8/02/2012 17:37, Swetarekha Ram wrote:
> Dear Prof. Blaha and Wien2k users,
>
>       I want to generate structure file for LaRhSi3 compounds. This
> compound is a noncentrosymmetric system.
> And *2 formula unit per cell*.
> But when I am generating the structure, I am getting *one formula unit
> per cel*l.
> For this what should  I do ?
> Please  help me in this regard ?
> Here I am writing structural  details.
>
> This is having a space group I4mm(107),
> lattice parameter a= 4.27 A^0, c=9.8292 A^0
> Atomic position of La = 0, 0, 00265
>                              Rh = 0,0, 0.65771
>                              Si1=0,0,0.41350
>                              Si2=0,0.5,0.26503
>
> --
> Swetarekha Ram,
>
>
>
>
>
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