[Wien] Convergence tests

Please, I'm trying to reproduce a result obtained with WIEN2k from a publication. I'm using the same structure, which is a monoclinic cell with the C2/c space group. So, I used the program SETSTRU to transform it from the space group C12/c1 to B112/b. Regarding the WIEN2k calculation, the authors

Re: [Wien] Convergence tests

Hi, What do you mean by "exactly"? What are the differences between the published results and yours? F. Tran On Sun, 5 Apr 2015, Ary Ferreira wrote: Please, I'm trying to reproduce a result obtained with WIEN2k from a publication. I'm using the same structure, which is a monoclinic cell wit

Re: [Wien] Convergence tests

Hi, The experimental values for the quadrupolar frequencies and the asymmetry parameter could be obtained with high accuracy for the material under study. The point is that in this work, these properties are being reported for the experimental structure and also for the equilibrium structure with

Re: [Wien] Convergence tests

Without details we cannot make any statement. Only: i) SMALL changes are possible due to different WIEN2k versions or some parameters not mentioned in the paper. ii) If there is "real" disagreement, either the authors of the paper or you have made an error. iii) Quoting: "the asymmetry paramet