[Pw_forum] ph.x: Wrong classes for C_3v

David Strubbe dstrubbe at berkeley.edu
Wed Jan 16 00:10:10 CET 2013


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 and 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
&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
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
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