On Nov 28, 2011, at 15:19 , Amin Torabi wrote: > How come V1 and V2 are not orthogonal?
why should they be orthogonal? The three basis vectors are orthogonal only for simple orthorhombic. > And do I have to express the fractional atomic position in terms of > A,B,C > or V1, V2 and V3? this is something that you have to know. Atomic positions are sometimes given as cartesian coordinates, sometimes as fractional coordinates xV_1 + yV_2 + yV_3. Of course the values of x,y,z may depend upon the choice of V_1, V_2, V_3 P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222