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

[Christian Glinsvad]

Vladislav Ivanistsev wrote:
> 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?
> 

This can happen e.g. when the atoms are re-positioned in such a way that
the numerical diagonalization eventually becomes an ill-posed problem.
Try including more unoccupied bands and/or coming up with a better
initial guess that's closer to the stable configuration (maybe begin
with a crude LCAO relaxation). You can also try other optimizers.

If you want us to debug this issue further, I'm afraid you'll have to 
post the full script and any input files needed to reproduce this.

Regards
Christian Glinsvad

> 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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