Thank you very much, Prof. Gavin Abo 2018-03-06 4:07 GMT+01:00 Gavin Abo <gs...@crimson.ua.edu>:
> username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 > 'NiO.scf' 2 | head -2 | tail -1 > NiO.scf::3DD001: 3D* 0.109619395 Ry [1] > username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 > 'NiO.scf' 2 | tail -1 > NiO.scf::3DD001: 3D* 0.142149349 Ry > > username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 > 'NiO.scf' 2 > NiO.scf::3DD001: 3D* 0.109619395 Ry > NiO.scf::3DD001: 3D* 0.142149349 Ry > > I could be wrong, but check your :log file, you will likely see in it: > > (x) lcore -up > (x) lcore -dn > > It may be that the 0.109619395 Ry (or similar value that you got) comes > from the "x lcore -up" while the 0.142149349 Ry comes from the "x lcore > -dn". Since the equation in section V of [2] has epsilon_3d_up, it may be > that the values are needed from the "-up" instead of the "-dn". > > [1] http://wien2k-algerien1970.blogspot.com/2016/08/how-to- > calculate-u-parameter-in-nickel.html > [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf > > > On 3/5/2018 4:00 PM, karima Physique wrote: > > Dear wien2k users: > > According to Georg K. H. Madsen and Pavel Novak method for the estimation > of Ueff, they use the penultimate eigenvalue of d orbital d (head -2 | tail > -1), I would be grateful if you can explain to me why they did not take the > last value (tail -1)? > Thank you in advance > > > > _______________________________________________ > 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 > >
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