[gpaw-users] Simple code, yet did not converge, please help

[Yuelin Li]

Thanks for help. Just want to calculate the energy of O atom.

the code does not take spinpol the way I tried ...


On 1/14/2011 7:42 PM, Duy Le wrote:
> Not sure what you are trying to do. Are you trying to calculate a
> cubic crystal Oxygen?
> You should try magmoms=[2.] to start and use spinpol=True in GPAW calculator.
>
> This link could help you
> https://wiki.fysik.dtu.dk/gpaw/documentation/convergence/convergence.html
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Fri, Jan 14, 2011 at 6:03 PM, Yuelin Li<ylli at aps.anl.gov>  wrote:
>> a very script:
>>
>>
>> from ase import Atoms, Atom
>> from gpaw import GPAW
>>
>> a = 4.  # Size of unit cell (Angstrom)
>> c = a / 2
>> # Oxygen atom:
>> atom1 = Atoms('O',
>>               positions=[(c, c, c)],
>>               magmoms=[0],
>>               cell=(a, a, a))
>> # gpaw calculator:
>> calc = GPAW(xc='PBE', txt='O.out')
>> atom1.set_calculator(calc)
>> e1 = atom1.get_potential_energy()
>> calc.write('O.gpw')
>>
>>
>> I get the following, please help.
>>
>>    File "opt1.py", line 14, in<module>
>>      e1 = atom1.get_potential_energy()
>>    File "/home/ylli/ase/ase/atoms.py", line 503, in get_potential_energy
>>      return self.calc.get_potential_energy(self)
>>    File "/home/ylli/gpaw/gpaw/aseinterface.py", line 33, in
>> get_potential_energy
>>      self.calculate(atoms, converge=True)
>>    File "/home/ylli/gpaw/gpaw/paw.py", line 272, in calculate
>>      raise KohnShamConvergenceError('Did not converge!')
>> gpaw.KohnShamConvergenceError: Did not converge!
>>
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