[ase-users] Broken Symmetry for NEB tutorial

[Clayborne, Penee A.]

Hello Everyone,

  I am running the Diffusion of gold atom on Al(100) surface (NEB) with the exception of changing from the EMT to GPAW calculator. The script will run, but I am getting this error:  

GPAW CLEANUP (node 26): exceptions.RuntimeError occurred.  Calling MPI_Abort!
    WaveFunctions.set_positions(self, spos_ac)
  File "/opt/soft/gpaw-0.9.0-gcc-1/lib64/python/gpaw/wavefunctions/base.py", line 231, in set_positions
  File "/opt/soft/gpaw-0.9.0-gcc-1/lib64/python/gpaw/wavefunctions/base.py", line 231, in set_positions
    self.symmetry.check(spos_ac)
    self.symmetry.check(spos_ac)
  File "/opt/soft/gpaw-0.9.0-gcc-1/lib64/python/gpaw/symmetry.py", line 146, in check
  File "/opt/soft/gpaw-0.9.0-gcc-1/lib64/python/gpaw/symmetry.py", line 146, in check
    raise RuntimeError('Broken symmetry!')
    raise RuntimeError('Broken symmetry!')
RuntimeErrorRuntimeError: Broken symmetry!
GPAW CLEANUP (node 5): exceptions.RuntimeError occurred.  Calling MPI_Abort!


The 'final.traj' file is not being written. Any advice on how to fix this?

Best,

Andre Clayborne
Postdoctoral Appointee
Argonne National Laboratory
Argonne, IL 60439