[gpaw-users] error when in LCAO mode

[Ask Hjorth Larsen]

Hmm!  The error message could certainly be better so something should
probably be improved.  Anyway the code in the mail is not legal
python.  Could you attach (so e-mail clients do not reformat it) the
script please?  My guess is that 50 empty bands is more than there are
orbitals for.  A solution might be to generate a basis set with extra
functions, or calculate less states.

Anyway as much as I would like the LCAO code to be used, a system with
30x30 k-points and a very small cell may be a better fit for the
planewave mode.  LCAO is better for large systems and not well
optimized for small cells.

Best regards
Ask

2016-01-20 13:42 GMT+01:00 Chengjun Jin <chengjun at chem.ku.dk>:
> 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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