[gpaw-users] Problem with the Davidson eigensolver

[Jens Jørgen Mortensen]

Den 31-10-2013 09:17, Ulrik Grønbjerg Vej-Hansen skrev:
> 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.

Jussi:  What would you suggest that the Davidson algorithm should do 
when this happens?

Jens Jørgen

>
> 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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