<div dir="ltr">Many years ago I did some tests of the method in that paper. I remember that the value for Ueff one gets does depend a bit upon the parameters used, e.g. RKMAX, RMTs, k-points. This is not really a surprise, and the value of RKMAX 5 in the original paper was probably a compromise for speed; larger RKMAX will localize the electrons more inside the RMTs.<div><br></div><div>I would suggest that you use parameters representative of what you will use in your +U calculations for the estimation of the +U value. </div><div><br></div><div>And, always remember that what you are doing is estimating the value for an approximate correction of the exchange-correlation potential for use in your computational experiments. It is not truly ab-initio, it is a heuristic approach.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Mar 27, 2017 at 8:20 AM, karima Physique <span dir="ltr"><<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div>Thank you for your answer,<br>
<br>
</div>
<span id="m_6451582177433692495gmail-result_box" class="m_6451582177433692495gmail-" lang="en"><span>The two calculations converged but with more than 100 iteration (bad convergence)</span><br>
<span>But in the paper presented by </span></span><span id="m_6451582177433692495gmail-result_box" class="m_6451582177433692495gmail-" lang="en"><span>G. K. H. Madsen and P. Novak, they used a single point and a value of RKmax = 5,</span><br>
<span class="m_6451582177433692495gmail-">Can I force the calculation to 1000 Point for example and RKmax = 8.</span></span></div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2017-03-27 8:16 GMT+02:00 Fecher, Gerhard <span dir="ltr">
<<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
your calciulataion is not converged with respect to the number of k-points and/or plane waves, is it ?<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a>] im Auftrag von karima Physique [<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a>]<br>
Gesendet: Montag, 27. März 2017 02:09<br>
An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
Betreff: [Wien] Calculation of Ueff<br>
<div>
<div class="m_6451582177433692495h5"><br>
Dear Wien2k users,<br>
<br>
<br>
I used the method described by G. K. H. Madsen and P. Novak but I found two different values of Ueff when I changed the number of K-point and RKmax<br>
<br>
For K=1 Point and RKmax 5 i found Ueff=3.6 eV<br>
but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV<br>
<br>
Do I use one point only ? otherwise I want to know why I had this difference<br>
</div>
</div>
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