[gpaw-users] : gpaw.KohnShamConvergenceError: Did not converge!

[Christian Glinsvad]

Hi

Include more unoccupied bands in your calculation. 35 valence electrons
barely fit into the 18 bands - it converges just fine with 24 bands.

Regards
Christian Glinsvad

On Tue, 9 Nov 2010, Yuelin Li wrote:

> I have a simple script but could not find how to make the calculation
> converge. When encountering such problem, what is the general way to get
> around it? Thanks.
> ------------------------------------------
>
> from ase import Atoms, Atom
> from gpaw import GPAW
>
> from ase.visualize import view
> from ase.io import write
> a = 3.937
> d = a /2
> slab = Atoms(['Ca','Mn','O','O','O'],
>         positions=[(d, d, d),(0, 0, 0),(d, 0, 0),(0, d, 0),(0, 0, d)],
>         cell=(a, a, a),pbc=(1,1,1))
>
> write('slab.xyz', slab)
> view(slab)
>
> # gpaw calculator:
> calc = GPAW(h=0.18, nbands=18, xc='PBE', kpts=(6,6,6), txt='CMO.out')
> slab.set_calculator(calc)
>
> e1 = slab.get_potential_energy()
>
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