Dear all, I try to understand how the atomic coordinates in crystallographic system are transformed into the orthogonal system by WIEN2k.
I am wondering if the atomic coordinates are transformed by WIEN2k using the following equations: In the general case with angles that can be different from 90 degrees: - the a-axis is depicted on the x-axis. - The b-axis lies in the xy-plane (with the angle gamma between the a- and b-axis). - The c-axis points towards you. So x-coordinate is easy to calculate, the z-coordinate is complicated! Here in total: (x1,y,1,z1) is crystal coordinates, (x2,y2,z2) is orthogonal coordinates. x2 = x1 * a y2 = x1 * b * cos(gamma) + y1 * b * sin(gamma) [when gamma == 90 deg -> y2 = y1 * b] z2 = x1 * c * cos(beta) + y1 * c * P + z1 * c * Q with: P = (cos(alpha) - cos(beta) * cos(gamma)) / sin(gamma) and: Q = sqrt(sin^2(beta) - P^2) Thank you in advance! Best wishes, Bing -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120703/f3fca9ca/attachment.htm>