CCL: One unpaired electron - Zero integrated spin density?
- From: Stephen.Garrison*|*srnl.doe.gov
- Subject: CCL: One unpaired electron - Zero integrated spin
density?
- Date: Fri, 1 May 2009 07:44:34 -0400
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