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
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