Dear PWscf Developers and Users:<br>
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.<br>These days, when I calculated phonon, a problem occurred in both of these two computers.<br>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.<br>My input file is:<br><font color="#0000ff">cat >A0.ph.in <<EOF<br>Phonon Calculation<br>&inputph<br> outdir = '$TempDIR/' ,<br> prefix = 'A0' ,<br> nq1 = 3 ,<br> nq2 = 3 ,<br> nq3 = 3 ,<br> ldisp = .true. ,<br> fildyn = 'A0.dyn' ,<br> tr2_ph = 5.0D-11 ,<br>/<br>EOF<br>echo -e " DFPT for phonon calculation ... \c"<br>$MPIBIN/mpirun -n 6 ph.x -npool 2 <A0.ph.in >A0.ph.out<br>echo -e " done"<br><br>cat >A0.q2r.in <<EOF<br>&input<br> fildyn = 'A0.dyn' ,<br> flfrc = 'A0.fc' ,<br> zasr = 'crystal' ,<br>/<br>EOF<br>echo -e " Changing to real space ... \c"<br>$MPIBIN/mpirun -n 6 q2r.x -npool 2 <A0.q2r.in >A0.q2r.out<br>echo -e " done"</font><br>The error information in A0.q2r.out is:<br><font color="#0000ff"> reading grid info from file A0.dyn0<br> reading force constants from file A0.dyn1<br> Dielectric Tensor not found<br> nqs= 1<br> q= 0.00000000 0.00000000 0.00000000<br> reading force constants from file A0.dyn2<br> nqs= 6<br> q= 0.00000000 0.00000000 0.33345931<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from init : error # 1<br> q not allowed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font><br><div>The structure is SC with 8 atoms. What should I do to avoid such a problem and overcome it?<br>Thank you.<br>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
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