My Community

Dear all,

I find the sequence of doing +U and spin-orbit coupling will affect the final ground state. For example, if you first do +U calculation and then spin-orbit coupling, the result is different to that of first doing spin-orbit coupling and then +u calculation. How to understand this difference and which is the result to be trusted, the former or the latter?

any comments will be appreciated.

Best,

Bin Shao

Final ground state should be independent on the order (LDA+U / SOC or SOC / LDA + U).
If results are different then numerical SCF procedure finds different minima.