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<p><a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/wien/wiendata/NiO/NiO_+.50$">username@computername:~/wien/wiendata/NiO/NiO_+.50$</a> grepline
:3dd001 'NiO.scf' 2 | head -2 | tail -1<br>
NiO.scf::3DD001: 3D* 0.109619395 Ry [1]<br>
</p>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/wien/wiendata/NiO/NiO_+.50$">username@computername:~/wien/wiendata/NiO/NiO_+.50$</a> grepline :3dd001
'NiO.scf' 2 | tail -1<br>
NiO.scf::3DD001: 3D* 0.142149349 Ry<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/wien/wiendata/NiO/NiO_+.50$">username@computername:~/wien/wiendata/NiO/NiO_+.50$</a> grepline :3dd001
'NiO.scf' 2<br>
NiO.scf::3DD001: 3D* 0.109619395 Ry<br>
NiO.scf::3DD001: 3D* 0.142149349 Ry<br>
<br>
I could be wrong, but check your :log file, you will likely see in
it:<br>
<br>
(x) lcore -up<br>
(x) lcore -dn<br>
<br>
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".<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html">http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf</a><br>
<br>
<div class="moz-cite-prefix">On 3/5/2018 4:00 PM, karima Physique
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAB25O4mc-g9UmYCRf5px9WC85FgX2iLUimDvtPamkjwO0C8CYQ@mail.gmail.com">
<div dir="ltr">Dear wien2k users:
<div><br>
</div>
<div>
<span id="gmail-result_box" class="gmail-" lang="en"><span
class="gmail-">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</span> <span class="gmail-">(tail
-1)?</span></span></div>
<div><span class="gmail-" lang="en"> <span class="gmail-">Thank
you in advance</span></span></div>
</div>
</blockquote>
<br>
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