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

[Yuelin Li]

Thanks for the reply.

I also tried without the line magmoms=[1] and even with out the line, 
same result.
Tried hund and spinpol and looks like the code recognize either.
I assume a neutral O atom has no spin, is this script right in doing it?

On 1/14/2011 19:41, Ask Hjorth Larsen wrote:
> Hi Yuelin
>
> On Fri, 14 Jan 2011, Yuelin Li 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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>> gpaw-users at listserv.fysik.dtu.dk
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>>
>
> This script performs a spin-paired calculation on an isolated O atom.
>
> You probably want a spin-polarized one, which you can perform by 
> specifying hund=True to the calculator (or more generally 
> spinpol=True). hund=True will use Hund's rule to establish the initial 
> guess, and will also result in a spin-polarized calculation.
>
> Regards
> Ask
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