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

M. Brehm brehmin... at googlemail.com
Tue Feb 17 21:01:04 UTC 2015

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 

Best regards,
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