Re: [Wien] Question about ELAST

Hi, One guess: The energy changes are very small. It might be,that the default convergence (-ec 0.0001) is not sufficient to give energies with the required accuracy. Rerun the scripts, but increase the convergence parameter in the run_lapw statements. PS: When you have 5 data points and

Re: [Wien] Calculation of Ueff

Thank you very much for your detailed response. 2017-03-28 3:48 GMT+02:00 Gavin Abo : > The NiO example [1] with 1 k-point gave about 6 eV with the NiO_+.5-1 > calculation taking about 36 cycles [2,3]. N.B. [4], this is with 2.00 and > not 20.3 in case.in1. I believe the

Re: [Wien] Calculation of Ueff

The NiO example [1] with 1 k-point gave about 6 eV with the NiO_+.5-1 calculation taking about 36 cycles [2,3]. N.B. [4], this is with 2.00 and not 20.3 in case.in1. I believe the 20.3 in the paper may be a typographical error. At the bottom of [1], there is the statement: Usually, it is

Re: [Wien] Calculation of Ueff

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

Re: [Wien] Calculation of Ueff

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

Re: [Wien] Calculation of Ueff

"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

Re: [Wien] Calculation of Ueff

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;

Re: [Wien] Calculation of Ueff

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.

Re: [Wien] Discontinuity in Seebeck coefficient

Hi. I think that behavior refers to no doping case, i.e: (limit between doped and undoped cases).  ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria

[Wien] Bug for DFT+U in WIEN2k_16

Dear Wien2k users, Unfortunately there is a severe bug for DFT+U (or EECE) in WIEN2k_16. It concerns all cases, where you have for your correlated atom(s) (eg. Fe in Fe3O4) MULT > 1 Calculations with MULT=1 (eg. the standard AFM-NiO case) are not affected. Also calculations with

Re: [Wien] Calculation of Ueff

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."