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

[Ask Hjorth Larsen]

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
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