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

[jia chen]

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