[gpaw-users] get_projections_error

[Ask Hjorth Larsen]

2016-03-09 12:15 GMT+01:00  <d.davelou at materials.uoc.gr>:
> Hi again.
>
> I tried to run the job using only one node but 12 cores and I still get the
> same error.Would you suggest that I use only one core?Do you need more
> information about the program or the error that I get?

Yes, as I said, try in serial.

>
> Best Regards
> Davelou Daphne
>
>
> Quoting Ask Hjorth Larsen <asklarsen at gmail.com>:
>
>>> From the error it looks like you are running something in parallel
>>
>> over domains, but the function is only implemented in serial.
>>
>> It might be possible to run it in parallel over other quantities.  I
>> cannot say much without much more context of course.
>>
>> Best regards
>> Ask
>>
>> 2016-03-02 10:43 GMT+01:00  <d.davelou at materials.uoc.gr>:
>>>
>>> Hi!I don't know if this is enough but this is the loop that I get the
>>> error:
>>>
>>> ---------------------
>>> # first loop is nb
>>> # second loop is atoms number
>>> # third loop is the orbitals (s,p,d,f)
>>>
>>> c1 = []
>>> for i in range (0,nb):
>>>
>>>     c = []
>>>
>>>     for j in range (0,at):
>>>
>>>         s = 0
>>>
>>>         for k in range (0,4):
>>>
>>>             u = calc.get_projections([[j,k,0.2]])[t][i]
>>>             v = u.real*u.real + u.imag*u.imag
>>>             s = s + sum(v)
>>>
>>>         c.append(s)
>>>
>>>
>>>     c1.append(c)
>>> -------------------------------------
>>>
>>> I am trying to calculate the maximum wavefunction probability in response
>>> to
>>> the atoms number and the energy band.How could I check if there is any
>>> overlaping?
>>>
>>> Thank you very much.
>>> Davelou Daphne
>>>
>>>
>>>
>>>
>>> Quoting Tristan Maxson <tgmaxson at gmail.com>:
>>>
>>>> Can you include an input?  If i had to guess i believe this is a
>>>> possible
>>>> error when you have an overlapping atom,  please check for that.
>>>>
>>>> Tristan Maxson
>>>> On Mar 1, 2016 7:09 AM, <d.davelou at materials.uoc.gr> wrote:
>>>>
>>>>> Dear all,
>>>>>
>>>>> I try to calculate the probabilties of the wavefunctions of my
>>>>> structure
>>>>> and I keep getting this error:
>>>>>
>>>>> --------------------------------------
>>>>>  File
>>>>>
>>>>>
>>>>> "/gpfs/buildsets/eb150518/software/GPAW/0.10.0.11364-goolf-1.4.10-Python-2.7.3/lib/python2.7/site-packages/gpaw/aseinterface.py",
>>>>> line 621, in get_projections
>>>>> GPAW CLEANUP (node 11): <type 'exceptions.AssertionError'> occurred.
>>>>> Calling MPI_Abort!
>>>>>     assert wfs.gd.comm.size == 1
>>>>> ---------------------------------------
>>>>>
>>>>> Best regards,
>>>>> Davelou Daphne
>>>>>
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