<div dir="ltr">Dear Dr. <span style="color:rgb(32,33,36);font-size:0.875rem;letter-spacing:0.2px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;white-space:nowrap">Gavin Abo;</span><div><span style="color:rgb(32,33,36);font-size:0.875rem;letter-spacing:0.2px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;white-space:nowrap"><br></span></div><div><span id="gmail-result_box" class="gmail-" lang="en">I use WIEN2k_18.2 and I have already tried this method on a material based on Iron and it works very
well but for another material based on Mn, the calculation did not converge.</span><span style="color:rgb(32,33,36);font-size:0.875rem;letter-spacing:0.2px;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;white-space:nowrap"><br></span></div><div><span class="gmail-" lang="en"><span id="gmail-result_box" class="gmail-" lang="en"><span class="gmail-">do I have to change semaring, or K-point (200 points have been chosen), mixing factor, Rkmax (8.5 was chosen)</span></span> ??</span></div><div><span class="gmail-" lang="en">do you have a proposal for this problem? <br></span></div></div><br><div class="gmail_quote"><div dir="ltr">Le jeu. 22 nov. 2018 à 20:02, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<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="m_-998550600289333152moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html" target="_blank">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="m_-998550600289333152moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html" target="_blank">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="m_-998550600289333152moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html</a>
].<br>
</p>
<div class="m_-998550600289333152moz-cite-prefix">On 11/22/2018 11:15 AM, karima Physique
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">Dear Wien2k user;
<div><br>
</div>
<div><span id="m_-998550600289333152gmail-result_box" class="m_-998550600289333152gmail-" lang="en"><span class="m_-998550600289333152gmail-">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" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf</a> by <span id="m_-998550600289333152gmail-result_box" class="m_-998550600289333152gmail-short_text" lang="en"><span class="m_-998550600289333152gmail-">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="m_-998550600289333152gmail-" lang="en"><span class="m_-998550600289333152gmail-">I ask
you a solution for this problem</span><br>
<span class="m_-998550600289333152gmail-">Thank you in advance</span></span> <br>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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