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

[Duy Le]

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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-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"