[Wien] initso_lapw preparation for spin-polarization plus SOC systems

Hello All, In wien2k version 18.2, for magentism plus SOC simulations, when I run symmetso spinpolarized cases in the initso_lapw step, an error occurs after entering "y" – 0: Event not found. This error occurs when the number of atomic types is changed due to the symmetry reduction.

Re: [Wien] DyFe3

Dear Professors Gavin , Blaha Dobysheva Thank you all for the kind advice and the clear clarifications. The wonderful cif2struct script gave two direction and now I am sure about the 166 R-3m space group. As Prof. Blaha advice I will start by optimizing the DyFe3 and see how it work

Re: [Wien] DyFe3

29.03.2019 1:24, sherif Yehia write:    I am interested in calculating magnetic properties for DyFe3 found two sources for the DyFe3.cif 1- got DyFe3.cif file ...  DyFe3.struct 2- another .cif file ...  DyFe3_mp-1101819_symmetrized.struct   My  question is  why they are not the same I look

Re: [Wien] DyFe3

Both cif files work properly with cif2struct. The "symmetrized" one has symmetry operations listed, so uses them and produces therefore the "conventional" hexagonal unit cell, which has 3 times as many atoms as the primitive R cell. When you take this struct file and run x sgroup, sgroup