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 <<<<<<< , ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
