[CP2K:6130] Non-integer total number of Alpha/Beta Electrons

Marcella Iannuzzi marci... at gmail.com
Wed Feb 18 07:58:11 UTC 2015


I do not agree. One uses the smearing for metallic systems, and the Fermi 
energy of the two spin channels has to be the same.
This is not the case if the electrons are not free to fill the lowest 
energy states, irrespective of the spin.


On Tuesday, February 17, 2015 at 10:01:04 PM UTC+1, M. Brehm wrote:
> Dear Matthias,
> thanks for your quick reply; this exactly addressed my issue. With 
> "FIXED_MAGNETIC_MOMENT -1" it is working as expected.
> I am not sure, but maybe this should be the default behavior. I suppose it 
> might lead to some confusion if someone explicitly specifies a certain spin 
> multiplicity, and in the end a completely different spin multiplicity comes 
> out...
> Best regards,
> Martin
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