Dear All; Could any expert guy pay attention to Zyli's question ? > It's said that the PWSCF can determine the Hubbard U > parameter in LDA+U calculations automaticaly. But in the > INPUT.PW I also find that I need to give Hubbard_U as a > parameter, why? > > zyli
I feel that the "U" term should be calculated from another reference, and be adopted as a parameter for only a certain localized bands. However, if it is really automatically calculated by PWSCF, it might mean that the PWSCF increase the Hatree potential of a strongly localized bands ? Is there any systematic theory for doing that ? Would please anybody clarify my question ? Best regards, Noah
