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

[Yuelin Li]

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.
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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()