[Pw_forum] ph.x: Wrong classes for C_3v

[Giovanni Pizzi]

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

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