Dear PWscf Developers and Users: I am using PWscf 4.3.1 at two computers, one is i7-860 with CentOS 5.6 x86_64, another Phenom 1090T with Scientific Linux 6 x86_64. These days, when I calculated phonon, a problem occurred in both of these two computers. After phonon calculation by ph.x, q2r.x showed error " from init : error # 1 q not allowed " while I was changing phonon to real space. My input file is: cat >A0.ph.in <<EOF Phonon Calculation &inputph outdir = '$TempDIR/' , prefix = 'A0' , nq1 = 3 , nq2 = 3 , nq3 = 3 , ldisp = .true. , fildyn = 'A0.dyn' , tr2_ph = 5.0D-11 , / EOF echo -e " DFPT for phonon calculation ... \c" $MPIBIN/mpirun -n 6 ph.x -npool 2 <A0.ph.in >A0.ph.out echo -e " done"
cat >A0.q2r.in <<EOF &input fildyn = 'A0.dyn' , flfrc = 'A0.fc' , zasr = 'crystal' , / EOF echo -e " Changing to real space ... \c" $MPIBIN/mpirun -n 6 q2r.x -npool 2 <A0.q2r.in >A0.q2r.out echo -e " done" The error information in A0.q2r.out is: reading grid info from file A0.dyn0 reading force constants from file A0.dyn1 Dielectric Tensor not found nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file A0.dyn2 nqs= 6 q= 0.00000000 0.00000000 0.33345931 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from init : error # 1 q not allowed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% The structure is SC with 8 atoms. What should I do to avoid such a problem and overcome it? Thank you. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110620/30baf55a/attachment.htm