[gpaw-users] AssertionError in transformers.py

[Jens Jørgen Mortensen]

On 01-02-2012 10:40, Falco Hüser wrote:
> Hi,
> can anyone tell me why I get this error in a regular groundstate
> calculation:
>
> GPAW CLEANUP (node 13): exceptions.AssertionError occurred.  Calling
> MPI_Abort!
>    File "/home/niflheim/falh/mygpaw/gpaw/transformers.py", line 48, in
> __init__
>      assert ((gdin.n_c[0] + 2 * nn - 1) * (gdin.n_c[1] + 2 * nn - 1)<=
> AssertionError

This happens when there are too few grid points per cpu - I think.  Try 
with smaller h or fewer cpu's.

Jens Jørgen

> the script is:
>
> import numpy as np
> from ase import Atom, Atoms
> from ase.structure import bulk
> from ase.units import Hartree, Bohr
> from gpaw import GPAW, FermiDirac
>
> a = 3.567
>
> atoms = bulk('C', 'diamond', a=a)
> calc = GPAW(
>              h=0.20,
>              kpts=(9,9,9),
>              xc='LDA',
>              basis='dzp',
>              txt='groundstate.txt',
>              nbands=300,
>              eigensolver='cg',
>              occupations=FermiDirac(0.001),
>              convergence={'bands':250}
>             )
>
> atoms.set_calculator(calc)
> atoms.get_potential_energy()
> calc.write('C_kpt9.gpw','all')
>
> I used exactly the same script with 7x7x7 kpoints and had no problems.
> The same happens also for other structures.
>
> Thanks,
> Falco
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