[CP2K-user] Magnetic Fe

[Andrew Horsfield]

I am attempting to carry out a calculation for ferromagnetic bcc Fe using 
CP2K 6.1. Attached are the input and output files.

The calculation runs to completion, but I am confused by the output. The 
multiplicity is not 1

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    
Energy[eV]

                       1    alpha  0          1.000      -3.533760    
-96.158487
                       2    alpha  0          1.000      -0.171394     
-4.663878
                       1     beta  0          1.000      -3.422092    
-93.119858
                       2     beta  0          1.000      -0.151638     
-4.126285

                       1    alpha  1          3.000      -2.201116    
-59.895424
                       1     beta  1          3.000      -2.092954    
-56.952177

                       1    alpha  2          4.250      -0.282066     
-7.675405
                       1     beta  2          1.750      -0.191730     
-5.217225

yet the system appears to have zero spin moment:

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin 
moment
       1     Fe       1         8.000000     8.000000     0.000000     
0.000000
       2     Fe       1         8.000000     8.000000     0.000000    
-0.000000
 # Total charge and spin       16.000000    16.000000     0.000000    
-0.000000

 !-----------------------------------------------------------------------------!

Between these blocks of output seems to be a rescaling step which might 
explain the discrepancy:

Spin 1
 Re-scaling the density matrix to get the right number of electrons for 
spin 1
                  # Electrons              Trace(P)               Scaling 
factor
                           16                18.500                        
0.865

 Spin 2
 Re-scaling the density matrix to get the right number of electrons for 
spin 2
                  # Electrons              Trace(P)               Scaling 
factor
                           16                13.500                        
1.185

Can anyone explain what is happening here and how I allow the system to be 
magnetic? Is there a keyword I need to add?

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