[gpaw-users] error in geometry optimization of Cu(211)

[Brian Knudsen]

I’m trying to perform a geometry optimization of the Cu (211) surface with GPAW.

The first five geometry steps converge without any problems, but on the sixth , just after the first SCF cycle i get an asertion error: 

Number of Valence Electrons:            297
                     log10-error:    Total        Iterations:
           Time      WFS    Density  Energy       Fermi  Poisson
iter:   1  22:20:58  -1.2            -84.00705    10     47     

Traceback (most recent call last):
  File "Cu211.py", line 42, in ?
    relax.run(fmax=0.03)
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/ase/ase/optimize/optimize.py", line 114, in run
    f = self.atoms.get_forces()
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/ase/ase/atoms.py", line 536, in get_forces
    forces = self.calc.get_forces(self)
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/gpaw-0.7.2/gpaw/aseinterface.py", line 61, in get_
forces
    force_call_to_set_positions=force_call_to_set_positions)
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/gpaw-0.7.2/gpaw/paw.py", line 265, in calculate
    self.occupations):
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/gpaw/gpaw/scf.py", line 59, in run
    density.update(wfs)
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/gpaw/gpaw/density.py", line 164, in update
    wfs.calculate_atomic_density_matrices(self.D_asp)
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/gpaw/gpaw/wavefunctions/base.py", line 188, in cal
culate_atomic_density_matrices
    self.calculate_atomic_density_matrices_with_occupation(D_asp, f_un)
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/gpaw/gpaw/wavefunctions/base.py", line 200, in cal
culate_atomic_density_matrices_with_occupation
    D_sp[:] = [pack(D_ii) for D_ii in D_sii]
  File "/xbar/nas2/home2/s02/ashj/summerschool-env/gpaw-0.7.2/gpaw/utilities/__init__.py", line 217, 
in pack
    assert error < tolerance, 'Pack not symmetric by %s' % error + ' %'
AssertionError: Pack not symmetric by nan %
GPAW CLEANUP (node 15): exceptions.AssertionError occurred.  Calling MPI_Abort!

Could you please help my with a reason for this error, and possibly what i should do to get rid of it

Best regards 

Brian 
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