Thank you for your answer but i I noticed that Ueff is very sensitive with the change of RKmax and Kpoint it is for this I evoked this subject abd for example For K = 1 and RKmax 5 i found Ueff = 3.6 eV But For K = 100 Points and RKmax 8.5 i found Ueff = 5.4 eV
5.4 and 3.6 are relatively far What I really ask is that the choice of one point is it mandatory? (as is indicated in the paper of G. K. H. Madsen and P. Novak) or else I have to force these parameters (a large number of Kpoint and rkmax> 7) which of these two choices is good? 2017-03-27 17:08 GMT+02:00 Fecher, Gerhard <[email protected]>: > you should increase the number of k points (and/or rmtkmax) until the U > value does not change any longer within the limit that you set yourself > (say 0.1 eV) > that is what we call convergence. > > .. and as Laurence told, you should remember that you are doing an > approximation to estimate some value > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [[email protected]] im Auftrag von karima > Physique [[email protected]] > Gesendet: Montag, 27. März 2017 16:53 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Calculation of Ueff > > 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 G. K. H. Madsen and P. Novak? > > thank you in advance > > 2017-03-27 16:25 GMT+02:00 Fecher, Gerhard <[email protected]<mailto:fe > [email protected]>>: > "The two calculations converged but with more than 100 iteration (bad > convergence)" > ==> did you start them from scratch ? Try to run a calculation with the > unchanged inputs (regular setting of electron occupation) > 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) > > you also may increase the number of k-points (plane waves) and rerun the > calculation with the preconverged charge densities. > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [[email protected]<mailto:wien- > [email protected]>] im Auftrag von karima Physique [ > [email protected]<mailto:[email protected]>] > Gesendet: Montag, 27. März 2017 15:41 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Calculation of Ueff > > thank you very much Prof.Laurence Marks for your answer. > > 2017-03-27 15:33 GMT+02:00 Laurence Marks <[email protected]< > mailto:[email protected]><mailto:[email protected]<mailto:L- > [email protected]>>>: > 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. > > I would suggest that you use parameters representative of what you will > use in your +U calculations for the estimation of the +U value. > > 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. > > On Mon, Mar 27, 2017 at 8:20 AM, karima Physique < > [email protected]<mailto:[email protected]><mailto: > [email protected]<mailto:[email protected]>>> wrote: > Thank you for your answer, > > The two calculations converged but with more than 100 iteration (bad > convergence) > But in the paper presented by G. K. H. Madsen and P. Novak, they used a > single point and a value of RKmax = 5, > Can I force the calculation to 1000 Point for example and RKmax = 8. > > 2017-03-27 8:16 GMT+02:00 Fecher, Gerhard <[email protected]<mailto:fe > [email protected]><mailto:[email protected]<mailto:[email protected] > >>>: > your calciulataion is not converged with respect to the number of k-points > and/or plane waves, is it ? > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [[email protected]<mailto:wien- > [email protected]><mailto:wien-bounces@ > zeus.theochem.tuwien.ac.at<mailto:[email protected]>>] > im Auftrag von karima Physique [[email protected]<mailto: > [email protected]><mailto:[email protected]<mailto: > [email protected]>>] > Gesendet: Montag, 27. März 2017 02:09 > An: [email protected]<mailto:[email protected] > ><mailto:[email protected]<mailto:[email protected]. > tuwien.ac.at>> > Betreff: [Wien] Calculation of Ueff > > Dear Wien2k users, > > > 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 > > For K=1 Point and RKmax 5 i found Ueff=3.6 eV > but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV > > Do I use one point only ? otherwise I want to know why I had this > difference > _______________________________________________ > Wien mailing list > [email protected]<mailto:[email protected] > ><mailto:[email protected]<mailto:[email protected]. > tuwien.ac.at>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<ht > tps://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=O7- > 03TkSPbowoFoVcd14aXi40g0l5mDGsFeVmYbVYV4&s=KijjZx91su9ZvIQFZTQ0LMuOo95YPq > MYfws06uC2TXQ&e=> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html<https:// > urldefense.proofpoint.com/v2/url?u=http-3A__www.mail- > 2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=O7- > 03TkSPbowoFoVcd14aXi40g0l5mDGsFeVmYbVYV4&s=VVnzkIzm0smIF0UlCuqlN5OvFXUVo_ > w4_lLFF_q9Rb0&e=> > > > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu<http://www.numis.northwestern.edu>< > http://www.numis.northwestern.edu> ; Corrosion in 4D: > MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu>< > http://MURI4D.numis.northwestern.edu> > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > <http://www.cfw.org/100-percent><http://www.cfw.org/100-percent> > Co-Editor, Acta Cryst A > > _______________________________________________ > Wien mailing list > [email protected]<mailto:[email protected] > ><mailto:[email protected]<mailto:[email protected]. > tuwien.ac.at>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html > > > _______________________________________________ > Wien mailing list > [email protected]<mailto:[email protected]> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html >
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