Dear David, more interestingly, already the scf calculation crashes if the flag verbosity='high' is set, to print (among other stuff) the symmetry information.
Is there a specific reason for which your v1 cell vector has one more significant digit (5.427632) w.r.t. v2 and v3? In your specific case, setting v1_x to 5.42763 should solve the problem. But I agree that probably it is worth trying to go into the code to try to avoid the occurrence of such kind of errors. Best, Giovanni On 16 Jan 2013, at 12:10 AM, David Strubbe wrote: Dear QE developers, 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 scf.in<http://scf.in/> and ph.in<http://ph.in/> 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. David Strubbe MIT %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine divide_class (1): Wrong classes for C_3v %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% $ cat scf.in<http://scf.in/> &control prefix = 'silicon' calculation = 'scf' restart_mode = 'from_scratch' pseudo_dir = '/home/dstrubbe/raman_Si/pseudo' / &system ibrav = 0 celldm(1) = 1.88972613 nat = 8 ntyp = 1 nbnd = 32 ecutwfc = 50.0 / &electrons / CELL_PARAMETERS 5.427632 0.0 0.0 0.0 5.42763 0.0 0.0 0.0 5.42763 ATOMIC_SPECIES Si 28.086 Si.UPF ATOMIC_POSITIONS angstrom Si 0.542763 0.542763 0.542763 Si 3.256579 3.256579 0.542763 Si 0.542763 3.256579 3.256579 Si 3.256579 0.542763 3.256579 Si 1.899671 1.899671 1.899671 Si 4.613487 4.613487 1.899671 Si 1.899671 4.613487 4.613487 Si 4.613487 1.899671 4.613487 K_POINTS automatic 1 1 1 0 0 0 $ cat ph.in<http://ph.in/> phonons of Si at Gamma &inputph tr2_ph=1.0d-12, prefix='silicon', epsil=.true., trans=.true., amass(1)=28.0855, / 0.0 0.0 0.0 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130116/f72ebc6d/attachment.html
