[gpaw-users] 'TypeError' error in plane-wave mode calculation

[Tristan Maxson]

Check your output,  is it failing to converge?  The code is failing when
you attempt to write the calculator which means it may be converging but
there could be an issue with writing a PW calculation to a file.


On Wed, Jul 16, 2014 at 9:16 AM, Alfredo Palace Carvalho <ajpalace at uevora.pt
> wrote:

> Hi,
>
> I've been using gpaw in 'fd' mode mostly, but now I was attempting the
> 'PW' mode. However I haven't been able to. I get the following error
> message:
>
> Traceback (most recent call last):
>   File "./sp_PBE_mol_PW.py", line 26, in <module>
>     system.calc.write(name + '.gpw')
>   File "/home/programs/gpaw-0.10.0.11364/lib/python/gpaw/paw.py", line
> 810, in write
>     gpaw.io.write(self, filename, mode, cmr_params=cmr_params, **kwargs)
>   File "/home/programs/gpaw-0.10.0.11364/lib/python/gpaw/io/__init__.py",
> line 162, in write
>     w.add('PotentialEnergy', (), hamiltonian.Etot + 0.5 * hamiltonian.S,
> TypeError: unsupported operand type(s) for *: 'float' and 'NoneType'
> GPAW CLEANUP (node 2): <type 'exceptions.TypeError'> occurred.  Calling
> MPI_Abort!
>
> I'm using the 0.10.0.11364 version of gpaw and the 0.9.11271 version of
> setups.
> I'm attaching the script which produces the error. I can't understand
> what's wrong with it.
> BTW, in regard to parallelization issues, I'm running in 16 cores. I'm
> assuming that the choice of nbands=64 is safe!
>
> Thanks in advance.
> Cheers,
> Alfredo
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