FABIO BERNARDINI

Dear all, I am tring to use WannierTools code to plot a spin texture map using the wannier_hr.dat file obtained running Wannier90 from the .MMN and .SPN files generated by Elk. I got a problem and I need an info about the .MMN and .SPN files produced by Elk. As stated in the WannierTools manual (see attatched file) the orbital order in wannier_hr.dat file depends on the way the DFT stored data on .MMN file. This is also evident in the way the code computes the S compoments by the Pauli matrices:...

Dear all I am asking your help becuse I have found a strange behavior using elk-w90-improved to get the wannierisation of BaAgAs with SO. I explain here the problem. I am accustomed with the use of elk and first I runned the bandstructure of BaAgAs and I did the wannierisation for the spinless system WITHOUT SOC. Both band dispersion and wannierisation were PERFECT. Then I switched on the SO in a spinless calculation. The band dispersion by direct DFT was PERFECT ! Then doing the wannierisation I...