[Pw_forum] q not allowed while using q2r.x
flux_ray12 at 163.com
Tue Jun 28 11:26:24 CEST 2011
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.
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
>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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users