[CP2K-user] spin of unpaired electrons

[pavan kumar behara]

Hello CP2K developers,

I notice that excess electrons are always assigned to alpha channel, is it 
possible to generate a configuration where I can have more beta electrons? 
Let's consider a minimal example of hydrogen molecule with excess charge, 
H-H(-), making it a 3-electron system. I can always calculate [2 spin-up, 1 
spin-down] configuration

↑

↑*↓*


but never [1 spin-up, 2 spin-down]

↓

↓*↑*


I started with a spin-down hydrogen as initial atomic guess but the density 
matrix is re-scaled before starting the SCF iterations making it 2 alpha 
and 1 beta. 

Is there a way to get the second configuration or there is a reason not to 
do so? I attached the inputs and output for your reference.

Any help is appreciated, thank you very much for your time.


Best regards,
Pavan.

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