[gpaw-users] LCAO overlap issue

[Eric Hermes]

Glen,

Does your basis set include any f-type orbitals?  If so, you need to 
invoke gpaw with --gpaw=fprojectors=True, such as:

mpirun -np <number of processors> gpaw-python <input>.py 
--gpaw=fprojectors=True

Eric

On 9/26/2013 12:14 PM, Glen Jenness wrote:
> Dear users,
> I am trying to optimize a geometry of a zeolite using LCAO mode, but I 
> keep getting:
>
>     self.calculate_expansions()
>   File 
> "/opt/shared/gpaw/0.9.0.8965/lib/python2.7/site-packages/gpaw/lcao/overlap.py", 
> line 749, in calculate_expansions
> GPAW CLEANUP (node 6): <type 'exceptions.IndexError'> occurred. 
>  Calling MPI_Abort!
>     l_Ij, phit_Ijq)
>   File 
> "/opt/shared/gpaw/0.9.0.8965/lib/python2.7/site-packages/gpaw/lcao/overlap.py", 
> line 525, in calculate_expansions
>     tsoe = calc.calculate_expansions(l1_j, f1_jq, l2_j, f2_jq)
>   File 
> "/opt/shared/gpaw/0.9.0.8965/lib/python2.7/site-packages/gpaw/lcao/overlap.py", 
> line 488, in calculate_expansions
>     oe = self.transformer.calculate_overlap_expansion(a_q, la, lb)
>   File 
> "/opt/shared/gpaw/0.9.0.8965/lib/python2.7/site-packages/gpaw/lcao/overlap.py", 
> line 456, in calculate_overlap_expansion
>     a_g = (8 * fbt(l, a_q * k1**(-2 - lmax - l), self.k_q, R) /
>   File 
> "/opt/shared/gpaw/0.9.0.8965/lib/python2.7/site-packages/gpaw/lcao/overlap.py", 
> line 99, in fbt
>     ifft(C[l][n] * f * r**(1 + l - n), 2 * m)[:m].real)
> IndexError: list index out of range
> GPAW CLEANUP (node 4): <type 'exceptions.IndexError'> occurred. 
>  Calling MPI_Abort!
>
> Any ideas what can cause such an error?
>
> Thanks!
> Glen
>
> -- 
> Dr. Glen Jenness
> Catalysis Center for Energy Innovation (CCEI)
> University of Delaware
>
>
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-- 
Eric Hermes
J.R. Schmidt Group
Chemistry Department
University of Wisconsin - Madison

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