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

[Alfredo Palace Carvalho]

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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