In addition to what Fabien was saying:
If you are using 14.2 there was a fix for the off-diagonal
matrix-elements and when doing LDA+U AND spin-orbit, one should
probably change
runsp -orb -so to
runsp -orb -so -orbdu
This is a suggestion from Jan Kunes, personally I have no experience
with it, but it may be of importance for certain cases.
Regards
On 01/21/2016 11:04 AM, t...@theochem.tuwien.ac.at wrote:
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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