[gpaw-users] get_projections_error

[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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