[Wien] Reg:structure generation

Swetarekha Ram swetarekharam at gmail.com
Wed Feb 8 17:37:59 CET 2012


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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