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

[Yuelin Li]

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!


Ph. D
Advanced Photon Source, Argonne National Laboratory
630 252 7863
http://sector7.xor.aps.anl.gov/~ylli/

On 1/16/2011 3:13 PM, Ask Hjorth Larsen wrote:
> Hi
>
> On Sun, 16 Jan 2011, Yuelin Li wrote:
>
>> 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?
>
> Did it converge with hund? Specify hund but not magmom.
>
> A neutral O atom is supposed to have a spin of +2.
>
> (If you want to converge the spin-paired atom you may need a nonzero
> Fermi smearing, but this is uninteresting)
>
>
> Regards
> Ask