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

[Duy Le]

Sorry for my multiple emails. I am not sure why this happened. I did
not send more than one email. Perhaps my email program gets a unknown
problem.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Tue, Jan 18, 2011 at 8:56 AM, Duy Le <ttduyle at gmail.com> 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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>> gpaw-users at listserv.fysik.dtu.dk
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>>
>
> --
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>