[Pw_forum] DFT+U

[Kucukbenli Emine]

Hi Suza,

there are two places in the code which you would need to modify to be able to use a different angular momentum than the default.  Dont be scared though, they are fairly easy to understand and modify:

espresso/flib/set_Hubbard_l.f90
tells which angular momentum to use for each atom type (very transparent: Hubbard_l 2 is for d and 1 is for p)

espresso/PW/src/tabd.f90
tells how to distribute initial occupation on the Hubbard projector states

Change these files to your wish and re-make pw and you will be set.

best,
emine kucukbenli, postdoc at theos, epfl, switzerland

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