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<p><font face="Times New Roman">What WIEN2k version are you using?
I expect it to run well in WIEN2k 18.2 but I haven't tried that
calculation with it yet.<br>
</font></p>
<p><font face="Times New Roman">Does the old NiO.sh script work,
which was given in the post:</font></p>
<p><font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html</a></font></p>
<p><font face="Times New Roman">There is also:</font></p>
<p><font face="Times New Roman"><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>
</font></p>
<p>N.B., there may be a typographical error with the d energy value
in case.in1 shown in Constraint_U.pdf but it worked after
following the "[3] Usually it is better to just set the d energy
2-4 Ry above the Fermi level..." in that same file [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html</a>
].<br>
</p>
<div class="moz-cite-prefix">On 11/22/2018 11:15 AM, karima Physique
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAB25O4kQpRz5UJgEP6bvyfNT-zfBWe4qmpHZuoSQknR_7RUZgA@mail.gmail.com">
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<div dir="ltr">Dear Wien2k user;
<div><br>
</div>
<div><span id="gmail-result_box" class="gmail-" lang="en"><span
class="gmail-">Using </span></span>cLDA method , I
modified case.in2 according to the example in <a
href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf"
moz-do-not-send="true">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf</a> by <span
id="gmail-result_box" class="gmail-short_text" lang="en"><span
class="gmail-">replacing</span></span>TETRA 0.000 by
GAUSS 0.006 but after more than 500 cycle, calculation does
not converge (the convergence does not exceed 0.001)</div>
<div><span class="gmail-" lang="en"><span class="gmail-">I ask
you a solution for this problem</span><br>
<span class="gmail-">Thank you in advance</span></span> <br>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAB25O4kQpRz5UJgEP6bvyfNT-zfBWe4qmpHZuoSQknR_7RUZgA@mail.gmail.com"></blockquote>
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