[CP2K-user] [CP2K:19449] FIXED_MAGNETIC_MOMENT can't work

[Qiang Yue]

Dear CP2K forum,

I did structure optimization simulations with restricted total 
magnetization.
There were 129 carbon atoms in my system with 0.3 μB/atom.
So I set MULTIPLICITY as 40, and FIXED_MAGNETIC_MOMENT as 39.
But the simulation stopped with error like this:

[image: 1.png]

So I turned off the keyword MULTIPLICITY, which will be set as 1 
automatically.
This time my calculation could work. But there were strange things in the 
output file:
[image: 2.png]
[image: 3.png]

As shown in two figure above, there are same numbers of up electrons and 
down electrons at every iteration, and the iteration converges. But after 
the iteration over, Mulliken population analysis shows there are difference 
in the number of  up electrons and down electrons as my prediction. 

My question is whether the parameters (MULTIPLICITY=1 and 
FIXED_MAGNETIC_MOMENT =39 ) are right for my calculation? 
If not, could you please give me some suggestions ? Thank you.

Sincerely yours,
Yue Qiang

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