Dear QE users, I have some problem in introducing a base-centered orthorhombic structure (ibrav=9) to QE.
I have entered the cell parameters in A, B, C, cosAB, cosBC, cosAC, and atomic positions in fractional coordinate (crystal) in my input file; however, Xcrysden does not show me what I expected to see. for example, not all the angles are 90 degrees. Lets say I have a crystal with space group Cmcm (#63) and a=2.406, b=4.615, c=2.749 (A), and one atom at (0, 0.0703, 0.25) Now, what do you put for A,B,C and the atomic positions? Thanks for your time! P.S: The numbers are taken from the table 2 of the supplemental material of: Phys. Rev. B 84, 104118 (2011) -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111128/cf440fe0/attachment.htm