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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130427/d951a7d8/attachment.html
