[gpaw-users] Zr atom fail to converge

[Ask Hjorth Larsen]

logfile?

2013/9/8 Jakob Blomqvist <jakob.blomqvist at mah.se>:
> 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
>
>
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