[ase-users] Broken Symmetry for NEB tutorial

[Peterson, Andrew]

Andre,

Most likely you just need to add "usesymm=False" to your GPAW calculator --
as the atoms move they are no longer in their initial symmetric positions
and this breaks the symmetry. See the documentation at the link below.

https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#use-of-symmetry

If this doesn't fix it, please send the exact script that causes the error
to the mailing list.

Andy

On Tue, Apr 17, 2012 at 1:47 PM, Clayborne, Penee A. <clayborne at anl.gov>wrote:

> 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
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>



-- 
Andrew Peterson
Assistant Professor
Brown University School of Engineering
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