[gpaw-users] inverse_cholesky Failed to orthogonalize

[Jess Wellendorff Pedersen]

Hi Augustus,

I have forwarded this mail to the GPAW users mailing-list, since it will 
then reach a wider audience of GPAW experts...

/Jess

Augustus Low wrote:
Hi Jess,

When I was running my program, this error appeared:

Traceback (most recent call last):
  File "ha.py", line 142, in <module>
    ha.get_potential_energy()
  File "/home/lowt0008/ase/ase/atoms.py", line 494, in get_potential_energy
    return self.calc.get_potential_energy(self)
  File 
"/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/aseinterface.py", 
line 32, in get_potential_energy
    self.calculate(atoms, converge=True)
  File 
"/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/paw.py", 
line 265, in calculate
    self.occupations):
  File 
"/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/scf.py", 
line 46, in run
    wfs.eigensolver.iterate(hamiltonian, wfs)
  File 
"/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/eigensolvers/eigensolver.py", 
line 65, in iterate
    wfs.orthonormalize()
  File 
"/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/wavefunctions/fdpw.py", 
line 190, in orthonormalize
    self.overlap.orthonormalize(self, kpt)
  File 
"/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/overlap.py", 
line 76, in orthonormalize
    self.ksl.inverse_cholesky(S_nn)
  File 
"/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/blacs.py", 
line 620, in inverse_cholesky
    raise RuntimeError('Failed to orthogonalize: %d' % info)
RuntimeError: Failed to orthogonalize: 192

Any idea why this error message appeared?

Regards,
Augustus