<div>Dear QE developers,</div><div><br></div><div>I have encountered an internal error regarding symmetry with QE 5.0.2, for a calculation with 8 atoms of Si. The scf calculation with pw.x runs fine, but then ph.x crashes immediately with the following message. This happened in serial and parallel with ifort, as well as in serial with gfortran. Input files <a href="http://scf.in">scf.in</a> and <a href="http://ph.in">ph.in</a> are below also. I tried with the patch to 5.0.3 emailed out by Dr. Gianozzi a few weeks, and got the same error.</div>
<div><br></div><div>David Strubbe</div><div>MIT</div><div><br></div><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine divide_class (1):</div><div>     Wrong classes for C_3v</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div>$ cat <a href="http://scf.in">scf.in</a></div><div>&control</div><div>   prefix = 'silicon'</div>
<div>   calculation = 'scf'</div><div>   restart_mode = 'from_scratch'</div><div>   pseudo_dir = '/home/dstrubbe/raman_Si/pseudo'</div><div>/</div><div>&system</div><div>   ibrav = 0</div><div>
   celldm(1) = 1.88972613</div><div>   nat = 8</div><div>   ntyp = 1</div><div>   nbnd = 32</div><div>   ecutwfc = 50.0</div><div>/</div><div>&electrons</div><div>/</div><div>CELL_PARAMETERS</div><div>5.427632 0.0 0.0</div>
<div>0.0 5.42763 0.0</div><div>0.0 0.0 5.42763</div><div>ATOMIC_SPECIES</div><div>  Si  28.086  Si.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>Si     0.542763    0.542763    0.542763</div><div>Si     3.256579    3.256579    0.542763</div>
<div>Si     0.542763    3.256579    3.256579</div><div>Si     3.256579    0.542763    3.256579</div><div>Si     1.899671    1.899671    1.899671</div><div>Si     4.613487    4.613487    1.899671</div><div>Si     1.899671    4.613487    4.613487</div>
<div>Si     4.613487    1.899671    4.613487</div><div>K_POINTS automatic</div><div>1 1 1 0 0 0</div><div><br></div><div>$ cat <a href="http://ph.in">ph.in</a></div><div>phonons of Si at Gamma</div><div> &inputph</div>
<div>  tr2_ph=1.0d-12,</div><div>  prefix='silicon',</div><div>  epsil=.true.,</div><div>  trans=.true.,</div><div>  amass(1)=28.0855,</div><div> /</div><div>0.0 0.0 0.0</div><div><br></div>