Dear All, I am working on layered type material which crystallizes in rhombohedral structure with space group 166 ( ibrav =5). In the i/p file for VC-Relax, i used the lattice parameters and angle as celldm(1)=7.4870 and celldm(4)=0.586005.
In the first step of the of the o/p file shows the basis vectors as 0.454970 -0.262677 0.850884 0.000000 0.525354 0.850884 -0.4504970 -0.262677 0.850884 After completing the VC-Relax i got the basis vectors as CELL-PARAMETERS ( alat=7.4870) 0.441119855 -0.254680667 0.78874941 0.00000000 0.509361335 0.78874941 -0.441119855 -0.254680667 0.78874941 with this o/p values, how can i calculate lattice vector and angle for my material ( For orthorhombic and tetragonal structures i calculated lattice parametrs successfully but i am not able to do this structure ). i am requesting your favorable reply. with regards S.Appalakondaiah PhD Scholar University of Hyderabad Hyderabad India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120129/42fa564a/attachment.htm
