I am trying to understand exactly what spin-oribit & U (or eece) is doing, so a very simple question which does not appear to be cleanly spelt out in the user guide. When spin-orbit is included does the definition of the density matrices change to represent the presence of the mixed states?
-- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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