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

[Jens Jørgen Mortensen]

On Mon, 2011-04-04 at 16:32 +0200, Brian Knudsen wrote:
> 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

Could you send us your input script and the text output from the
calculation.  On how many cores did you run the calculation?

Jens Jørgen

> Best regards 
>  
> Brian