[gpaw-users] Problem with the Davidson eigensolver

[Ulrik Grønbjerg Vej-Hansen]

Dear list

I have just begun to use the Davidson eigensolver, in an attempt to handle semi-core p electrons without resorting to cg. However, I have a encountered an error which I do not know how to solve, and I hope you can help me out. I have attached the script and the output file from gpaw, and the wrror message is found below.

Best wishes
Ulrik

Traceback (most recent call last):
  File "relax-structure.py", line 72, in <module>
    qn.run(fmax=0.05)
  File "/home/camp/ugan/ase/ase/optimize/optimize.py", line 114, in run
    f = self.atoms.get_forces()
  File "/home/camp/ugan/ase/ase/atoms.py", line 685, in get_forces
    forces = self._calc.get_forces(self)
  File "/home/camp/ugan/gpaw/gpaw/aseinterface.py", line 69, in get_forces
    force_call_to_set_positions=force_call_to_set_positions)
  File "/home/camp/ugan/gpaw/gpaw/paw.py", line 270, in calculate
    self.occupations):
  File "/home/camp/ugan/gpaw/gpaw/scf.py", line 46, in run
    wfs.eigensolver.iterate(hamiltonian, wfs)
  File "/home/camp/ugan/gpaw/gpaw/eigensolvers/eigensolver.py", line 64, in iterate
    e, psit_nG = self.iterate_one_k_point(hamiltonian, wfs, kpt)
  File "/home/camp/ugan/gpaw/gpaw/eigensolvers/davidson.py", line 154, in iterate_one_k_point
    general_diagonalize(H_2n2n, eps_2n, S_2n2n)
  File "/home/camp/ugan/gpaw/gpaw/utilities/lapack.py", line 84, in general_diagonalize
    raise RuntimeError('general_diagonalize error: %d' % info)
RuntimeError: general_diagonalize error: 0
GPAW CLEANUP (node 0): <type 'exceptions.RuntimeError'> occurred.  Calling MPI_Abort!



Ulrik Grønbjerg Vej-Hansen
PhD student
DTU Physics


Technical University of Denmark


Department of Physics
Street
Building 307
DK - 2800 Kgs. Lyngby
Denmark
Direct +45 45253223
ulrik.groenbjerg at fysik.dtu.dk<mailto:ugan at fysik.dtu.dk>
www.fysik.dtu.dk<http://www.fysik.dtu.dk/>

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