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

2017-06-13 Thread Fecher, Gerhard 
what is the magnetic moment per Ni atom and the total magnetic moment per cell 
from the experiment ? (any reference available ?)
what type of "magnetic" does the experiment find: ferro-, ferri-, 
antiferro-magnetic, spiral spin structure or any other noncollinear spin 
structure ?

Was your initial magnetisation set up correctly ?

If your initial solution was not spin polarized and you use it for further 
methods, then the addition of SO (for example) will not result in a spin 
polarized solution. (Why should it ?)

Did you try to start with a fixed spin moment calculation using the total 
magnetic moment per cell from the experiment ? 
Were the Fermi energies of the two spin channeds from this calculations close 
to each other, or does it need a large field to stabilize the solution ?

By the way, there is no need that intermetallic compounds have both, itinerant 
and localized magnetism.
Indeed, LDA+U does not make sense if you do not have localized electrons.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] 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 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<mailto:xavier.rocquefe...@univ-rennes1.fr>> 
wrote:

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 data 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 of 29 atoms and is made up of Nb-Ni-B 
[Mg3Ni20B6-type, cF116, Fm•3m (No. 225)] that has been found experimentally to 
be magnetic.

But in my WIEN2k calculations using GGA and GGA+U with and without SO coupling, 
I found almost zero moment on each element with all formalism.

I used an RKmax = 7.5 in case.in1 (as per suggestion in the FAQ), 1000 k points 
(I also used 2000 and there is no difference) and I converged with at least 
10^-6 for both energy and charge criteria.

I searched extensively through the mailing list and have found no solution on 
this issue.

Please suggest how can I improve my calculations to match the experimental 
finding.

Best Regards-
--

Timothy A. Hackett

Assistant Scientist I

Division of Materials Science & Engineering

Ames Laboratory, Iowa State University, Ames, IA 50011



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--

Timothy A. Hackett

Assistant Scientist I

Division of Materials Science & Engineering

Ames Laboratory, Iowa State University, Ames, IA 50011

515/724-1762 thackett1...@gmail.com<mailto:thackett1...@gmail.com>

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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 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 data 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 of 29 atoms and is made up of Nb-Ni-B [Mg
> 3Ni20B6-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
> coupling, I found almost zero moment on each element with all formalism.
>
> I used an RKmax = 7.5 in case.in1 (as per suggestion in the FAQ), 1000 k
> points (I also used 2000 and there is no difference) and I converged with
> at least 10^-6 for both energy and charge criteria.
>
> I searched extensively through the mailing list and have found no solution
> on this issue.
>
> Please suggest how can I improve my calculations to match the experimental
> finding.
>
> Best Regards-
> --
>
> Timothy A. Hackett
>
> Assistant Scientist I
>
> Division of Materials Science & Engineering
>
> Ames Laboratory, Iowa State University, Ames, IA 50011
>
>
> ___
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>
>
>
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>
>


-- 

Timothy A. Hackett

Assistant Scientist I

Division of Materials Science & Engineering

Ames Laboratory, Iowa State University, Ames, IA 50011

515/724-1762 *thackett1...@gmail.com *
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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 
data 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 of 29 atoms and is made up of Nb-Ni-B 
[Mg_3 Ni_20 B_6 -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 
coupling, I found almost zero moment on each element with all formalism.


I used an RKmax = 7.5 in case.in1 (as per suggestion in the FAQ), 1000 
k points (I also used 2000 and there is no difference) and I converged 
with at least 10^-6 for both energy and charge criteria.


I searched extensively through the mailing list and have found no 
solution on this issue.


Please suggest how can I improve my calculations to match the 
experimental finding.


Best Regards-
--

Timothy A. Hackett

Assistant Scientist I

Division of Materials Science & Engineering

Ames Laboratory, Iowa State University, Ames, IA 50011



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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 
data 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 of 29 atoms and is made up of Nb-Ni-B 
[Mg_3 Ni_20 B_6 -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 
coupling, I found almost zero moment on each element with all formalism.


I used an RKmax = 7.5 in case.in1 (as per suggestion in the FAQ), 1000 
k points (I also used 2000 and there is no difference) and I converged 
with at least 10^-6 for both energy and charge criteria.


I searched extensively through the mailing list and have found no 
solution on this issue.


Please suggest how can I improve my calculations to match the 
experimental finding.


Best Regards-
--

Timothy A. Hackett

Assistant Scientist I

Division of Materials Science & Engineering

Ames Laboratory, Iowa State University, Ames, IA 50011



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[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
coupling, I found almost zero moment on each element with all formalism.

I used an RKmax = 7.5 in case.in1 (as per suggestion in the FAQ), 1000 k
points (I also used 2000 and there is no difference) and I converged with
at least 10^-6 for both energy and charge criteria.

I searched extensively through the mailing list and have found no solution
on this issue.

Please suggest how can I improve my calculations to match the experimental
finding.

Best Regards-
-- 

Timothy A. Hackett

Assistant Scientist I

Division of Materials Science & Engineering

Ames Laboratory, Iowa State University, Ames, IA 50011
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