I think you mean case.in2 instead of case.inst.

Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove 8.5 d valence electrons by reducing the total number of electrons from 176 to 167.5 [= 176 - 8.5] in case.in2 to get NiO.in2_+.50.

Similarly for 4.5 up + 4 dn in NiO.incup/incdn_+.5-1 and 168.5 in NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3].

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf

[2] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html

[3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html

On 3/2/2018 6:35 PM, karima Physique wrote:
Dear Prof. P. Blaha and Wien2k users:

When using the method described by Georg K. H. Madsen and Pavel Novak for the calculation of Ueff, should we add the electrons of d-orbital in case.inst file that we removed from the case.incup/dn file or we only modify case.incup/dn .?.

Wien mailing list

Reply via email to