With solids containing open d-shell, it is usually possible to stabilize several solutions corresponding to different occupations of the d-orbitals. Which solution one finds, may depends on the electron density used at the beginning of the SCF procedure. A good criteria is to choose the solution that has the most negative total energy (:ENE in case.scf).
F. Tran On Thu, 21 Jan 2016, Bin Shao wrote:
Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results with different sequence of doing +U and SOC were different, i.e., if you first do +U calculation and then +SOC, the result is different from that of first doing SOC and then +U. Shouldn't that be the same? What is the right way to do GGA+U+SOC calculation? Best, Bin Shao
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