Thank you very much Prof. Gavin Abo I have another question about this query case.inst file also contains the occupations with their spins, if we remove electrons from the valence layer, their occupations remain unchanged in case.inst file. I ask you to explain to me why we do not modify the file case.inst?
Thank you in advance 2018-03-03 4:03 GMT+01:00 Gavin Abo <gs...@crimson.ua.edu>: > Sorry about the typo, below it should be 3 dn for NiO.incdn_+.5-1. > On 3/2/2018 7:54 PM, Gavin Abo wrote: > > 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 + 3 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 Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html