Hi Emine, Thanks a ton for your kind reply.
For lead (Pb), if one gives Hubbard_5d = y eV, is this enough ? Or, one also has to have a Pb pseudopotential where 10 electrons of 5d-state must be treated as valence states ? I mean, is this acceptable, if one has a Pb pseudo with 6s2 6p2 (only four electrons in valence) and then she/he wants to apply Hubbard_5d = y eV for the 5d-orbital which is fully frozen inside the core ? Furthermore, is this at all permitted to give Hubbard U_f and Hubbard U_d together for the same element ? In some cases in the literature, the Hubbard U_p and Hubbard U_d together have been used for the same Titanium (Ti) element. Is this physically meaningful ? Regards, Suza On Sat, Apr 27, 2013 at 11:16 PM, Kucukbenli Emine <emine.kucukbenli at epfl.ch > wrote: > 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/20130428/1be20229/attachment.html
