[Wien] How to calculate U for 3d-fully filled

Thank Pro. Gavin Abo and Pro. Mehmet Topsakal i just read paper Calculating the effective U in APW methods. NiO // Georg K. H. Madsen and Pavel Novak For NiO , element Ni (3d^6 4s^2) - has 8 d electrons. we can make two calculations. One with 4.5 ↑, 4 ↓ and one with 4.5↑, 3 ↓ constrained

Re: [Wien] How to calculate U for 3d-fully filled

As far as I know, two methods are currently used to calculated U in WIEN2k [ http://www.cms.tuwien.ac.at/media/uploads/cms/psi-presentations/Blaha.ppt (Slide 10) ]: 1) Fitting method: Adjust U until the desired results are obtained (i.e., until the calculated results are matched to the

[Wien] How to calculate U for 3d-fully filled

Dear creators! I have come across a difficulty in realization your program. Can you explain, how to calculate the parameter U for the case, when the d-subshell is completely full filled.(example Zn, Ag or 5d Hg, Tl, Pb) I am grateful to you in advance. Yours sincerely, the third year