[Pw_forum] about U value determination in DFT+U calculation

[jia chen]

Dear All,

I am doing a calculation to determine U value for DFT+U calculation
following method of Prof Cococcioni by pw 4.2. I did the similar work
several months before and I always could get making sense values, so I
think I can handle this method. But this time, results I obtained are
very wired. Because I am using semi-core pseudopotential which
contains both 3d and 4d atomic orbitals, I wonder if this can cause a
problem. When projecting KS states to atomic orbitals in order to
calculate occupation number, if it is possible that pw code could mess
up 3d and 4d orbitals? In my case, 3d is occupied and 4d should be
empty. If pw code can pick up 3d orbitals without any problem, I made
some mistakes and apologize here. Any suggestion is greatly
appreciate!

Best Wishes
-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544