[Wien] Wannier90 and the case_hr.dat file

Greetings, I am working with the new Wannier90 program (v2.0.1) and the program bkq in the crystal field parameters. I have done the following steps in step 3: x kgen -fbz x lapw1 -orb (-p) x joinvec write_inwf write_win x wannier90 -pp made the case.fermi with one line containing the fermi

[Wien] Ferromagnetic compound has non-magnetic moments

Greetings Prof. Blaha and all WIEN2k community, I have a compound which consists of 29 atoms and is made up of Nb-Ni-B [Mg3 Ni20B6-type, *cF*116, *Fm**-*3*m* (No. 225)] that has been found experimentally to be magnetic. But in my WIEN2k calculations using GGA and GGA+U with and without SO

Re: [Wien] Ferromagnetic compound has non-magnetic moments

a to > better understand which kind of magnetic properties are expected. Is the > compound metallic? > > Best wishes > > Xavier > > Le 12/06/2017 à 18:39, Tim Hackett a écrit : > > Greetings Prof. Blaha and all WIEN2k community, > > I have a compound which consists o