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

[Jens Jørgen Mortensen]

On Tue, 2011-04-05 at 08:45 +0200, Jens Jørgen Mortensen wrote:
> 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?

I tried to reproduce this, but I can't.  Maybe you have some specific
version of ASE that I don't have.  Let me know if you see this error
again.

Jens Jørgen

> Jens Jørgen
> 
> > Best regards 
> >  
> > Brian 
> 
> 
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