Dear?Gabriele Sclauzero, Thank you so much for you help, it took me a while to test and to do calculations. Now, I think, at least, pw can choose 3d instead of 4d without any problem. Now I can get U values and other properties which are reasonable even though different from results calculated from ultrasoft pseudo-potential. I really appreciate your help.
Just one thing I would like to make sure. If offset_atom_wfc.f90 is the only place we need to change something, I am not familiar with pw code, I still not 100% sure everything is all rigorous right now. One thing I noticed is that the initial guess is not correct, because the occupation number after the first step is always 0, anyway, it is not a big problem as long as we can get correct ground state. Thank you in advance. Bests Jia -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544
