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

2017-06-12 Thread Fecher, Gerhard
] im Auftrag von Tim Hackett [thackett1...@gmail.com] Gesendet: Montag, 12. Juni 2017 20:01 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Ferromagnetic compound has non-magnetic moments Dear Xavier, Thank you for your quick reply. Yes, the compound is metallic experimentally in the fu

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

2017-06-12 Thread Tim Hackett
Dear Xavier, Thank you for your quick reply. Yes, the compound is metallic experimentally in the full temperature range from 300K to 2K. Sincerely, Tim H. On Mon, Jun 12, 2017 at 12:48 PM, Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > Dear Timothy > > The main problem here

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

2017-06-12 Thread Xavier Rocquefelte
Dear Timothy The main problem here is that in such intermetallic compound you must have both itinerant and localized magnetisms which is not so trivial to treat from DFT and adding an Hubbard correction will not help. To my point of view the problem can be solved by looking at the experimental

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

2017-06-12 Thread Xavier Rocquefelte
Dear Timothy The main problem here is that in such intermetallic compound you must have both itinerant and localized magnetisms which is not so trivial to treat from DFT and adding an Hubbard correction will not help. To my point of view the problem can be solved by looking at the experimental

[Wien] Ferromagnetic compound has non-magnetic moments

2017-06-12 Thread Tim Hackett
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 couplin