] 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
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
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
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
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
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