Dear Prof. Giannozzi: Thank you very much for your reply. I have solved the problem in the error of " q not allowed ": Having run q2r.x in MPI mode was one of my mistakes, but the major problem was that I ran ph.x after vc-relax. Since the lattice parameter matrix has been changed after vc-relax, q-vectors were not exact (0,0,0), (0,0,1/3), (0,1/3,1/3) and (1/3,1/3,1/3) for SC structure at q-mesh of 3x3x3. After changing lattice parameter by hand in a new scf calculation, " q not allowed " problem has been overcome. Best Regards.
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-06-27 14:32:13?"Paolo Giannozzi" <giannozz at democritos.it> wrote: > >On Jun 20, 2011, at 2:56 , GAO Zhe wrote: > >> $MPIBIN/mpirun -n 6 q2r.x -npool 2 <A0.q2r.in >A0.q2r.out > >you should not run q2r on more than 1 processor > >P. >--- >Paolo Giannozzi, Dept of Chemistry&Physics&Environment, >Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >Phone +39-0432-558216, fax +39-0432-558222 > > > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110628/a89d93ed/attachment-0001.htm
