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
