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

[Alfredo Palace Carvalho]

Hi,

[wrong thread, but useful answer nevertheless...] :)
Thanks. It seems that's it! The timing differences are reasonable.
gpaw 0.10 does take a bit more time (the SCF part takes ~ 1.25 x longer 
than in gpaw 0.9, and the statistics are not very good (2 calculations 
of each case)) which may be reasonable.
The changes between version 0.10 and 0.9 did seem to have made the 
calculations a bit slower for this particular case (I didn't check if 
this behavior extends to other different systems) but I wouldn't find 
these differences noteworthy, I know that some changes sometimes worsen 
some calculations for the benefit of improving a larger number of 
others.
It was the very striking difference in the number of iterations that I 
thought it was abnormal. But what you said explains it now.

Regards,
Alfredo

On 2014-07-17 12:58, heineahansen wrote:
> Hi,
>
> It seems the default number of wave function updates per scf step
> changed from two to one at some point.
> I think you should compare the time required to converge the density
> and wave functions rather than the number of scf steps.
> Point 3 here may be of interest:
> https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html.
>
> Best Regards,
> Heine
>
> On Jul 17, 2014, at 1:05 PM, gpaw-users-request at listserv.fysik.dtu.dk 
> wrote:
>
>> Date: Thu, 17 Jul 2014 11:56:15 +0100
>> From: Alfredo Palace Carvalho <ajpalace at uevora.pt>
>> To: Tristan Maxson <tgmaxson at gmail.com>
>> Cc: gpaw-users at listserv.fysik.dtu.dk
>> Subject: Re: [gpaw-users] 'TypeError' error in plane-wave mode
>> 	calculation
>> Message-ID: <5407374a65f5d6eabbf31ede122e50f6 at uevora.pt>
>> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>>
>> 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
>>>> _______________________________________________
>>>> gpaw-users mailing list
>>>> gpaw-users at listserv.fysik.dtu.dk [1]
>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users [2]
>>>
>>>
>>>
>>> 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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