[gpaw-users] error when in LCAO mode

[Chengjun Jin]

Dear GPAW users,

I recently installed the stable version of GPAW_0.11.0 and ASE_3.9.1,  and running into a problem.
The the inputs and error message are below. If I switched to FD mode instead of the LCAO mode, the error goes away.
Since it is a pretty standard calculation I am running, I am puzzled by the error message. Any idea to solve the problem ?

Regards,
Chengjun


from ase import Atoms

from ase.io import read, write

from ase.visualize import view


from gpaw.mpi import rank, MASTER

from gpaw import GPAW, FermiDirac, PoissonSolver,Mixer

from gpaw.utilities import h2gpts


import numpy as np



cell = [[  3.18406646   0.           0.        ]

        [ -1.59203323   2.75748245   0.        ]

        [  0.           0.          23.1463    ]]


positions = [[  0.           0.          11.57315   ]

             [  1.59203323   0.91916082  10.00959368]

             [  1.59203323   0.91916082  13.13670632]]


atoms = Atoms('MoS2',

                  cell=cell,

                  positions=positions,

                  pbc=(1,1,1))


calc = GPAW(mode='lcao',

            #h=0.2,

            gpts=h2gpts(0.18, atoms.get_cell(), idiv=16),

            basis='dzp',

            xc='PBE',

            kpts = (30,30,1),

            nbands=-50,

            maxiter = 200,

            mixer=Mixer(0.05, 5, weight=50.0),

            spinpol=False,

            txt='output.txt')

atoms.set_calculator(calc)

atoms.get_potential_energy()

calc.write('atoms.gpw')




##############Error below##########

rank=3 L00: Traceback (most recent call last):

rank=3 L01:   File "run_scf.py", line 24, in <module>

rank=3 L02:     atoms.get_potential_energy()

rank=3 L03:   File "/kemi/chengjun/ase/ase/atoms.py", line 640, in get_potential_energy

rank=3 L04:     energy = self._calc.get_potential_energy(self)

rank=3 L05:   File "/kemi/chengjun/gpaw/gpaw/aseinterface.py", line 50, in get_potential_energy

rank=3 L06:     self.calculate(atoms, converge=True)

rank=3 L07:   File "/kemi/chengjun/gpaw/gpaw/paw.py", line 290, in calculate

rank=3 L08:     self.occupations, self.forces):

rank=3 L09:   File "/kemi/chengjun/gpaw/gpaw/scf.py", line 47, in run

rank=3 L10:     wfs.eigensolver.iterate(hamiltonian, wfs)

rank=3 L11:   File "/kemi/chengjun/gpaw/gpaw/lcao/eigensolver.py", line 97, in iterate

rank=3 L12:     self.iterate_one_k_point(hamiltonian, wfs, kpt, Vt_xMM)

rank=3 L13:   File "/kemi/chengjun/gpaw/gpaw/lcao/eigensolver.py", line 114, in iterate_one_k_point

rank=3 L14:     self.diagonalizer.diagonalize(H_MM, kpt.C_nM, kpt.eps_n, S_MM)

rank=3 L15:   File "/kemi/chengjun/gpaw/gpaw/kohnsham_layouts.py", line 554, in diagonalize

rank=3 L16:     eps_n[:] = eps_M[self.bd.get_slice()]

rank=3 L17: ValueError: could not broadcast input array from shape (41) into shape (61)

GPAW CLEANUP (node 3): <type 'exceptions.ValueError'> occurred.  Calling MPI_Abort!

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