[gpaw-users] Zr atom fail to converge

[Jakob Blomqvist]

Dear list

My system is Ubuntu 12.04 on AMD opeteron interlagos machines.
I have gpaw rev 0.9.1.10646; gpaw-setups-0.9.9672
Python 2.7; ASE 3.8.0.3354; numpy 1.7.0;

I have trouble converging a singe spin polarized Zr atom in PW mode.
I have tried 'rmm-diis' with a range of mixer options but that didn't 
work, and 'cg' (see below) doesn't converge either.
Any ideas?

******
from ase import Atoms, Atom
from ase.parallel import parprint
from gpaw import GPAW, PW, MixerDif

zr = Atoms([Atom('Zr', [5.,5.,5.])], cell=(9.8,9.9,10.0))

calc = GPAW(txt='Zr_atom.txt',
             hund=True,
             maxiter=200,
             eigensolver='cg',
             kpts=(1,1,1),I
             mode=PW(700),
             mixer=MixerDif(beta=0.05,nmaxold=5,weight=70.),
             xc='PBE')

zr.set_calculator(calc)
E = zr.get_potential_energy()
parprint('Total Energy = %3.7f' %(E))
******

-- 
Jakob Blomquist
Assistant Professor
Dep. of Material Science
IMP, School of Technology
Malmo University
SWEDEN
+46(0)40 6657751
jakob.blomqvist at mah.se