<div dir="ltr">Thank you very much</div><br><div class="gmail_quote"><div dir="ltr">Le ven. 23 nov. 2018 à 00:24, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.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 dir="auto">Yes, for cLDA<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Nov 22, 2018, 5:18 PM karima Physique <<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr">
<div dir="ltr">Dear Prof. <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">
Laurence Marks</span>
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<div>do you mean that I have to be content with -ec 0.001 as a convergence criterion?<br>
</div>
</div>
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<br>
<div class="gmail_quote">
<div dir="ltr">Le jeu. 22 nov. 2018 à 23:58, Laurence Marks <<a href="mailto:L-marks@northwestern.edu" rel="noreferrer" target="_blank">L-marks@northwestern.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 dir="auto">Frankly, I think you have no problem!
<div dir="auto"><br>
</div>
<div dir="auto">The constrained approach will give you a spectroscopic Hubbard U within perhaps 0.25 eV. This is good enough. I doubt that higher convergence means anything real <br>
<br>
<div data-smartmail="gmail_signature" dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a></div>
</div>
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<br>
<div class="gmail_quote">
<div dir="ltr">On Thu, Nov 22, 2018, 3:33 PM karima Physique <<a href="mailto:physique.karima@gmail.com" rel="noreferrer" target="_blank">physique.karima@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<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="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563gmail-result_box" class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563gmail-" 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="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563gmail-" lang="en"><span id="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563gmail-result_box" class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563gmail-" lang="en"><span class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563gmail-">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="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563gmail-" 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" rel="noreferrer noreferrer" target="_blank">gsabo@crimson.ua.edu</a>> a écrit :<br>
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<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_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg14460.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=p4MhLFt6_SA6s3zr8VO8HbSzpoUSIdEU1u4lxeqqJ9g&e=" rel="noreferrer noreferrer" 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_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__wien2k-2Dalgerien1970.blogspot.com_2016_08_how-2Dto-2Dcalculate-2Du-2Dparameter-2Din-2Dnickel.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=jObyLMUDS3OySZ9DD-riRl8PlFL7TJtbf1gDphmLTSI&e=" rel="noreferrer noreferrer" 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_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg15599.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=uPmSanUx0s3G4HEZ_FPFJNjT3PA1cVrwxGpDFLO626g&e=" rel="noreferrer noreferrer" target="_blank">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html</a> ].<br>
</p>
<div class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-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_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152gmail-result_box" class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152gmail-" lang="en"><span class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152gmail-">Using
</span></span>cLDA method , I modified case.in2 according to the example in <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_Constraint-5FU.pdf&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU&s=HAtwkedIbcxYmZXO0-SVlXBqxslRqR0CSUj693VcKhM&e=" rel="noreferrer noreferrer" target="_blank">
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf</a> by <span id="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152gmail-result_box" class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152gmail-short_text" lang="en"><span class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-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_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152gmail-" lang="en"><span class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152gmail-">I ask you a solution for this problem</span><br>
<span class="m_4571969854932846200m_501437189935908876m_1309374893504044744m_103253020733944563m_-998550600289333152gmail-">Thank you in advance</span></span>
<br>
</div>
</div>
</div>
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