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, > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien