Dear all,
I have some question on calculation including spin-orbit coupling (SOC).
In according to the manual, the second-variational procedure requires to
include many more unoccupied states to be calculated. And it can be controlled
by increasing the energy maximum (Emax) which eigenvalues s
Dear all,
I have some question on calculation including spin-orbit coupling (SOC).
In according to the manual, the second-variational procedure requires to
include many more unoccupied states to be calculated. And it can be controlled
by increasing the energy maximum (Emax) which eigenvalues s
Just as the total energy will decrease asymptotically (=forever) if you
increase RKMax, it will decrease asymptotically if you increase Emax.
How do you find the appropriate RKMax? ==> not by monitoring the total
energy as such, but either energy *differences* or your observable
property of in
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