[gpaw-users] Trouble with spin-polarized calculation convergence NO molecule

[Marcin Dulak]

Hi,

if you aim at NO molecule, the main problem in the script is that you 
don't set initial magnetic moments.

Best regards,

Marcin

On 05/17/12 23:00, Clayborne, Penee A. wrote:
> Hello.  I am trying a spin polarized calculation for the NO molecule. However, after numerous attempts, I am having difficulty with the convergence.  Any recommendations?
>
> from ase import *
> from ase.all import *
> from ase.optimize import QuasiNewton
> from gpaw import GPAW, FermiDirac
> from ase import Atoms
> from ase.io import read, write, PickleTrajectory
> from gpaw import *
> import numpy
> import numpy as np
>
> atoms = read('NO.xyz')
> atoms.center(vacuum=6.0)
>
> calc = GPAW(h=0.18,
>              maxiter=450,
>              occupations=FermiDirac(0.05),
>              spinpol=True,
>              usesymm=False,
>              charge=00.0,
>              nbands=-20,
>              xc='PBE',
>              mixer=Mixer(0.2, 5),
>              convergence={'energy':0.05, 'density':1.0e-5, 'eigenstates':1.0e-7},
>             txt='NO.out')
>
> atoms.set_calculator(calc)
>
> traj = PickleTrajectory('NO.traj', 'w', atoms)
>
> calc.set(convergence={'bands':-20})
> e = atoms.get_potential_energy()
>
> relax = QuasiNewton(atoms, trajectory='NO.traj')
> relax.attach(traj.write)
> relax.run(fmax=0.05)
>
> write('relax_NO.xyz',atoms)
> calc.write('NO.gpw', mode='all')
>
> Thanks in advance!
>
> P. Andre Clayborne, Ph.D.
> Postdoctoral Appointee
> Center for Nanoscale Materials
> Argonne National Laboratory, Bldg. 440
> Argonne, IL 60439
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
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>


-- 
***********************************

Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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