[gpaw-users] scfsic_n2.py is failing on Mac OS X snow leopard

[Nichols A. Romero]

Hi,

Is scfsic_n2.py failing for anyone?
#############################################################################
RANK 0,1,2,3:
Traceback (most recent call last):
  File "/Users/naromero/gpaw/gpaw/test/__init__.py", line 362, in run_one
    execfile(filename, loc)
  File "/Users/naromero/gpaw/gpaw/test/scfsic_n2.py", line 20, in <module>
    e2 = molecule.get_potential_energy()
  File "/Users/naromero/ase/ase/atoms.py", line 525, in get_potential_energy
    return self._calc.get_potential_energy(self)
  File "/Users/naromero/gpaw/gpaw/aseinterface.py", line 33, in get_potential_energy
    self.calculate(atoms, converge=True)
  File "/Users/naromero/gpaw/gpaw/paw.py", line 272, in calculate
    raise KohnShamConvergenceError('Did not converge!')
KohnShamConvergenceError: Did not converge!

Interestingly, it does not fail for scfsic_h2.py. 

-- 
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441