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

[Jens Jørgen Mortensen]

Den 18-05-2012 12:48, Marcin Dulak skrev:
> Hi,
>
> if you aim at NO molecule, the main problem in the script is that you
> don't set initial magnetic moments.

which you can do like this:

   atoms.set_initial_magnetic_moments([0.5, 0.5])

Jens Jørgen

> 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
>>
>>
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>