[gpaw-users] get_projections_error

[Ask Hjorth Larsen]

>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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>
>
>
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