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

[heineahansen]

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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