[gpaw-users] LCAO overlap issue

[Pajerowski, Daniel]

Glen:
(CC gpaw-users)

This seems similar to a documented issue, but without your script it is hard to say.  Check out: https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2012-April/001394.html

Best,
Daniel

From: gpaw-users-bounces at listserv.fysik.dtu.dk [mailto:gpaw-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Glen Jenness
Sent: Thursday, September 26, 2013 1:14 PM
To: gpaw-users
Subject: [gpaw-users] LCAO overlap issue

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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