[gpaw-users] Failed to orthogonalize: %d' % info

[Vladislav Ivanistsev]

Hi!
I've got several times the same error by running a common script:
  calc = GPAW(h=0.16, kpts=(4, 4, 1), txt='BiH2O.txt',parallel={'domain':4},
xc='RPBE')
  slab.set_calculator(calc)
  slab.get_potential_energy()
  qn=optimize.QuasiNewton(slab,trajectory='BiH2O.traj',restart='BiH2O.pckl')
  qn.run(fmax=0.05)
What could be the reason and how to avoid it?

Greetings from Estonia,
Vlad

Output is the following:
mpirun -np 4 gpaw-python BiH2O.py
BFGS:   0  12:55:16      -42.675246       0.6915
BFGS:   1  13:47:46      -42.681960       0.0309
Traceback (most recent call last):
  File "BiH2O.py", line 32, in <module>
    qn.run(fmax=0.02)
  File "/usr/lib/python2.6/dist-packages/ase/optimize/optimize.py", line
114, in run
    f = self.atoms.get_forces()
  File "/usr/lib/python2.6/dist-packages/ase/atoms.py", line 536, in
get_forces
    forces = self.calc.get_forces(self)
  File "/usr/lib/python2.6/dist-packages/gpaw/aseinterface.py", line 61, in
get_forces
    force_call_to_set_positions=force_call_to_set_positions)
  File "/usr/lib/python2.6/dist-packages/gpaw/paw.py", line 265, in
calculate
    self.occupations):
  File "/usr/lib/python2.6/dist-packages/gpaw/scf.py", line 46, in run
    wfs.eigensolver.iterate(hamiltonian, wfs)
  File "/usr/lib/python2.6/dist-packages/gpaw/eigensolvers/eigensolver.py",
line 71, in iterate
    wfs.orthonormalize()
  File "/usr/lib/python2.6/dist-packages/gpaw/wavefunctions/fdpw.py", line
190, in orthonormalize
    self.overlap.orthonormalize(self, kpt)
  File "/usr/lib/python2.6/dist-packages/gpaw/overlap.py", line 76, in
orthonormalize
    self.ksl.inverse_cholesky(S_nn)
  File "/usr/lib/python2.6/dist-packages/gpaw/blacs.py", line 620, in
inverse_cholesky
    raise RuntimeError('Failed to orthogonalize: %d' % info)
RuntimeError: Failed to orthogonalize: 1
GPAW CLEANUP (node 0): <type 'exceptions.RuntimeError'> occurred.  Calling
MPI_Abort!
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 42.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 4368 on
node quantum-desktop exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
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