Hi, could you post your inputs (of pw.x and ph.x) and the two lists of q-points (the one produced by ph.x and the one accepted by q2r.x) ? all the best, stefano de Gironcoli
Quoting Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de>: > Dear Eyvaz, dear all, > > some time ago I posted a problem with some phonon calculation. I had some > additional dynamical matrices in the files which yield an error of q2r.x > "q-point not allowed". Here just some notes how I solved it for me. > > I circumvented this problem by removing the "not allowed" matrices and > everything worked well. My first attempt (as I wrote) failed due to the > fact that I removed by accidence also one "allowed" point, and this one > was missing then. > > Thus, q2r.x is working properly as expected. > > As I wrote, I circumvented the problem for me, I didn't solve it. > It seems to be, that the ph.x finds some equivalent q points which q2r.x > doesn't accept. They differ from the original one just by some "-". > If someone is interested in solving this problem (if it is really a > problem ...), then I would like to help if it is possible. > > All the best, > Katalin > > ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, > , >>>>>>> katalin.gaal-nagy at physik.uni-regensburg.de <<<<<<< , > ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, > , >>>>>>> Don't dream your life, live your dream <<<<<<< , > ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
