[Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms?

2018-10-06 Thread Dinesh Yadav
Dear WIEN2k experts and users, I want to vary spin magnetic moment of individual atoms with changing in case.dmatup/dn files. For now, I want to perform on EuTiO3. In GGA calculation spin mag. moment of Eu=6.68 But I want to reduce magnetic moment of Eu by 2 by GGA+U calculations. What

[Wien] eigenstates issue for -SO calculations

2018-10-06 Thread Dr. K. C. Bhamu
Dear Wien2k Experts and users, I want to see effect of -SO on a d state of Cs in a structure (there are different structure too where I have other heavy elements) with Wien2k_18.2. To be at safe side one can optimize the EMAX value to include sufficient number of "eigenstates". When I go from 5