Hi, > trying phonon calculation, i used a small grid > (331). but using q2r.x, the > code has given " q not allowed" > in the archive i saw this: > >there is a mismatch between what the q2r.x code > thinks q-points should be, > >and what you provided. Sorry, but quite stupid question: are these q-vectros you used in cartesian or wrt basis vescors? As far as I know q2r.x uses q-vectors in cartesian. Besides, it might be that you specified insufficent digits for q-vectors, so they do not coincide with those generated by q2r.x.
> what should i do? so i have to forget this grid? how > should i choose the grid not to have this error? > my case is base-centered tetragonal The best way is using of the latest version of QE where you can specify nx,ny,nz in ph.in file so that the program ph.x generates q-vectors and then calculates dynamical matrices for thes q-points. The next step is FFT by means of q2r.x. See example 6. Bests, Eyvaz. > thanx > > _________________________________________________________________ > Express yourself instantly with MSN Messenger! > Download today it's FREE! > http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ____________________________________________________________________________________ No need to miss a message. Get email on-the-go with Yahoo! Mail for Mobile. Get started. http://mobile.yahoo.com/mail
