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]> 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]>: > >> 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]] im Auftrag von >> karima Physique [[email protected]] >> Gesendet: Montag, 27. März 2017 02:09 >> An: [email protected] >> 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] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://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=KijjZx91su9ZvIQFZTQ0LMuOo95YPqMYfws06uC2TXQ&e=> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> [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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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