Hi Andre, I've used the bct unit vectors and believe the results to be okay. Could you point out specifically what problem you found?
Thanks, Lex Kemper Department of Physics and QTP University of Florida Andre Saraiva wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
