[gpaw-users] convergence error for spin polarized calculation

[Punit Kumar]

Hello gpaw users

I am trying to do spin polarized calculation for la2o3 surface which is 3
layers deep. I have constructed my surface using surface function of
spacegroup module.

>>> surface0001 = surface(bulk, (0,0,1), 3, vacuum=15)
>>> surface0001.center(axis=2)
>>> surface0001.set_pbc((True, True, True))
>>> cell = surface0001.get_cell()

Then I have rotated my structure to make it O-terminated.
y1 = [0,1,0]
y2 = [0,-1,0]
z1 = [0,0,1]
z2 = [0,0,-1]

>>> surface0001.rotate(y1,y2,z1,z2)
 After that I started my calculation and set my gpaw calculator as

>>> calc = GPAW(mode=PW(600), xc='RPBE', spinpol=True, kpts=(6,6,1),
nbands=nbands, mixer=MixerSum(0.02, 5, 100), occupations=FermiDirac(0.1,
fixmagmom=True), eigensolver='rmm-diis', symmetry={'point_group': False},
convergence={'energy': 1.0e-5, 'density': 1.0e-5}, maxiter=300,
txt='3_layer.out' )

But my calculation was failed to converge. Below I have attached my output
file. Can any one help me in figuring out where am I doing wrong?

With Regards
Punit
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