[ase-users] RuntimeError: use fewer bands or more basis functions

[heineahansen]

Hello mailing list,

I have tried to do calculations in GPAW (v 0.10.0.11364) on a slab with stoichiometry H1C8O1Pt10.
GPAW crashes during or after the initial “memory estimate” with the following error

Traceback (most recent call last):
  File "relax_slab.py", line 55, in <module>
    dyn.run(fmax=0.02)
  File "/home/niflheim/xxx/usr/lib/svn/ase/ase/optimize/optimize.py", line 114, in run
    f = self.atoms.get_forces()
  File "/home/niflheim/xxx/usr/lib/svn/ase/ase/atoms.py", line 711, in get_forces
    forces = self._calc.get_forces(self)
  File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/aseinterface.py", line 69, in get_forces
    force_call_to_set_positions=force_call_to_set_positions)
  File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/paw.py", line 224, in calculate
    self.set_positions(atoms)
  File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/paw.py", line 304, in set_positions
    self.wfs.initialize(self.density, self.hamiltonian, spos_ac)
  File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/wavefunctions/fdpw.py", line 68, in initialize
    basis_functions, density, hamiltonian, spos_ac)
  File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/wavefunctions/fdpw.py", line 75, in initialize_wave_functions_from_basis_functions
    raise RuntimeError('use fewer bands or more basis functions')
RuntimeError: use fewer bands or more basis functions
GPAW CLEANUP (node 5): <type 'exceptions.RuntimeError'> occurred.  Calling MPI_Abort!

My calculator looks like this

calc = GPAW(mode=PW(pw),
            xc='BEEF-vdW',
            kpts=(6,6,1),
            eigensolver='rmm-diis',
            #eigensolver='dav',
            mixer=mymixer(beta=0.05, nmaxold=5, weight=50),
            occupations=FermiDirac(0.10),
            maxiter=400,
            spinpol=spinpol,
            txt=token+'.out')

Does anybody have suggestions how to deal with this error? Because of the very early crash, I have no idea how many bands or basis functions GPAW tried to use before crashing.

Best Regards,
Heine