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

[Alfredo Palace Carvalho]

Well, it doesn't even get to the point to start the SCF iteration 
procedure. It blows just before that part begins.
I'm attaching the output.

On 2014-07-16 19:48, Tristan Maxson wrote:
> 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 [3]> 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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>> gpaw-users at listserv.fysik.dtu.dk [1]
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>
>
>
> Links:
> ------
> [1] mailto:gpaw-users at listserv.fysik.dtu.dk
> [2] https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> [3] mailto:ajpalace at uevora.pt
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