[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

[tran at theochem.tuwien.ac.at]

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
> 
> 
> 
>