Dear developers, I have noticed what I believe to be an error in the user guide for PWSCF. In the section "Input Data Description", the basis vectors for the Body Centered Tetragonal Bravais Lattice are strange. I believe the correct expression for v1 would be
v1 = (a/2)(-1,1,c/a). Using the expression given in the user guide leads to errors in the crystal structure. The corrected expression seems to work just fine. I don't know if I can change the user guide myself or if it is alowed only for developers. Regards, Andr? Saraiva PhD Student @ Koiller - Capaz Group Universidade Federal do Rio de Janeiro Instituto de F?sica +55 21 25627343 also at if.ufrj.br
