[gpaw-users] Negative atom energies?

[Yuelin Li]

With the attached script I have atom energy for O, Ca and Mn at 
-2,0.2,-5.5, are they right?

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
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: opt1.py
Url: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20110117/094d1342/attachment.pl