CCL: One unpaired electron - Zero integrated spin density?




Could someone explain to me how a system can have one unpaired electron, but nearly zero integrated spin density?

I am using CASTEP (LDA functional) and am working on a periodic metallic system with 189 electrons.

I start the calculation with an estimate of 5 unpaired electrons. The SCF convergence cycle for the initial geometry finds a solution with the following spin densities:

 2*Integrated Spin Density   =   -0.533909E-01
 2*Integrated |Spin Density| =    0.972315    

The final, optimized geometry has the following spin densities:

 2*Integrated Spin Density   =   -0.337735E-03
 2*Integrated |Spin Density| =    0.612583E-02

This does not make much physical sense to me. How can a system have an unpaired electron but zero integrated absolute value(spin density)? What am I missing?

Thanks for you help and clarification.

Stephen

--
Stephen L. Garrison, Ph.D.
Senior Engineer
Engineering Modeling and Simulation
Savannah River National Laboratory
Savannah River Site
773-42A, Room 181
Aiken, SC 29808
803-725-2404
Stephen.Garrison]|[SRNL.doe.gov