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, -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120208/f74e7191/attachment.htm>