Hi, Lex, When I specify the atomic positions in terms of the crystal basis vectors I get the wrong distribution of atoms (as seen e.g. in xcrysden). But if I consider the basis vectors to be those I have pointed out the configuration is OK.
Have you noticed something in this line? Thanks, 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 > 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 > >
