<div dir="ltr">Indeed, the calculation converges quickly when I use 100 points with rkmax 8 with an iteration number that does not exceed 25 but with one point the number of iteration exceeds 100. In your opinion I take 100 points or one point as indicated in the paper of <span style="color:rgb(80,0,80);font-size:12.8px">G. K. H. Madsen and P. Novak?</span><br><div><span style="color:rgb(80,0,80);font-size:12.8px"><br></span></div><div><font color="#500050"><span style="font-size:12.8px">thank you in advance</span></font></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-03-27 16:25 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"><span class="">"The two calculations converged but with more than 100 iteration (bad convergence)"<br>
</span>==> did you start them from scratch ? Try to run a calculation with the unchanged inputs (regular setting of electron occupation)<br>
then use the converged potential to run the calculations with changed input files, (I checked some of my old calculations, it never took more than 20-25 cycles)<br>
<br>
you also may increase the number of k-points (plane waves) and rerun the calculation with the preconverged charge densities.<br>
<span class=""><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">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von karima Physique [<a href="mailto:physique.karima@gmail.com">physique.karima@gmail.com</a>]<br>
</span>Gesendet: Montag, 27. März 2017 15:41<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Calculation of Ueff<br>
<span class=""><br>
thank you very much Prof.Laurence Marks for your answer.<br>
<br>
</span>2017-03-27 15:33 GMT+02:00 Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a><<wbr>mailto:<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.<wbr>edu</a>>>:<br>
<span class="">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.<br>
<br>
I would suggest that you use parameters representative of what you will use in your +U calculations for the estimation of the +U value.<br>
<br>
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.<br>
<br>
</span><span class="">On Mon, Mar 27, 2017 at 8:20 AM, karima Physique <<a href="mailto:physique.karima@gmail.com">physique.karima@gmail.com</a><<wbr>mailto:<a href="mailto:physique.karima@gmail.com">physique.karima@gmail.<wbr>com</a>>> wrote:<br>
Thank you for your answer,<br>
<br>
The two calculations converged but with more than 100 iteration (bad convergence)<br>
But in the paper presented by G. K. H. Madsen and P. Novak, they used a single point and a value of RKmax = 5,<br>
Can I force the calculation to 1000 Point for example and RKmax = 8.<br>
<br>
</span>2017-03-27 8:16 GMT+02:00 Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fe<wbr>cher@uni-mainz.de</a>>>:<br>
<span class="">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>
</span>Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>>] im Auftrag von karima Physique [<a href="mailto:physique.karima@gmail.com">physique.karima@gmail.com</a><<wbr>mailto:<a href="mailto:physique.karima@gmail.com">physique.karima@gmail.<wbr>com</a>>]<br>
<span class="">Gesendet: Montag, 27. März 2017 02:09<br>
</span>An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.<wbr>tuwien.ac.at</a>><br>
<span class="">Betreff: [Wien] Calculation of Ueff<br>
<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>
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Professor Laurence Marks<br>
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