[Pw_forum] q not allowed while using q2r.x

[GAO Zhe]

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
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