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

[Yuelin Li]

Duy,
Thanks. A large cell does help. Moving on.

Best,

Yuelin

On 1/16/2011 6:45 PM, Duy Le wrote:
> I think you have too small unitcell. Try a=15.  4 seems to be unphysical system.
>
> On Sunday, January 16, 2011, Ask Hjorth Larsen<askhl at fysik.dtu.dk>  wrote:
>> On Sun, 16 Jan 2011, Yuelin Li wrote:
>>
>>> this about spinpol:
>>>
>>> Traceback (most recent call last):
>>>   File "opt1.py", line 11, in<module>
>>>     cell=(a, a, a))
>>> TypeError: __init__() got an unexpected keyword argument 'spinpol'
>>> GPAW CLEANUP (node 0):<type 'exceptions.TypeError'>  occurred.  Calling
>>> MPI_Abort!
>>
>> Yeah, that's the explanation.  hund is specified to GPAW, not Atoms.
>>
>> Regards
>> Ask
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>