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

[Marcin Dulak]

Hi,

On 07/17/2014 12:56 PM, Alfredo Palace Carvalho wrote:
> 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.
the error should say that band-parallelization is not allowed with dav:
ValueError('Davidson eigensolver does not support band ...
or
RuntimeError('use fewer bands or more basis functions')

This error is discarded by the empty except (empty excepts are dangerous),
and you get only the error showing that writing of gpw fails.
Use: eigensolver='rmm-diis'.

Normally for a molecule you could use non-periodic calculation, but the 
structure looks shifted
(probably obtained from some periodic calculations).
If this is a molecule (non-periodic system) i would run it on 16 cores like:
...
system.calc = GPAW(mode=PW(450),
                    nbands = 64,
                    xc = 'PBE',
                    occupations = FermiDirac(0.0),
                    txt = name + '.out',
                    eigensolver='rmm-diis')
...

450 eV may be insufficient for Nitrogen.

Best regards,

Marcin

>
> 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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-- 
***********************************
  
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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