Hi Rocqueflte,
Thank you very much for your explanations. Do I repeat it all through in pairs
as you showed or just for the Fe1 and Fe2?. My concerns was that due to the
structure, I couldn't identify a plane for the AFM. Assuming up is u and down
is d, do I just do: ududududud... for the whole Fe in the structure? If this is
the case, how then do one differentiate this from other AFM configurations like
A-type or bicollinear?
Once again, thank you for your time and explanations.
C. Ekuma
On Sunday, January 19, 2014 2:07 AM, Rocquefelte
<xavier.rocquefe...@cnrs-imn.fr> wrote:
Here is one way to do it.
Keep the P1 symmetry (if really needed for the AFM collinear
magnetic order you need).
Generate the file case.inst (input file of lstart created after
symmetry).
Here I provide the beginning of this file. You can see the
electronic configuration of Fe1 and Fe2.
Imagine that in your collinear magnetic phase Fe1 and Fe2 are
respectively up and down.
Thus you must change the case.inst file in the following manner.
Fe
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,2.5 N
3,-3,0.0 N
4,-1,1.0 N
4,-1,0.5 N
Fe
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,0.0 N
3,-3,2.5 N
4,-1,1.0 N
4,-1,0.5 N
For Ga atoms, if they are non-magnetic (or not far) the best is to
start with a non-magnetic atomic configuration as below:
Ga
Ar 4
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,0.5 N
4, 1,0.5 N
Then you must run "x lstart", and continue initialization "x
dstart -up / x dstart -dn" ... It will generate the proper
collinear magnetic order ...
At this stage you don't need to use the option "run_afm" ... this
option is needed only if you cannot keep the magnetic order you
have previously defined.
More details are available in the userguide and here:
http://www.wien2k.at/reg_user/faq/afm.html
www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/magnetism.pdf
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Relativity-NCM.pdf
Best Regards
Xavier
Le 1/19/2014 1:41 AM, Chinedu Ekuma a écrit :
Dear All,
>I am trying to construct a collinear AFM structure from the
attached file. Please, any help will be greatly appreciated.
>
>
>
> Thanks.
>C. Ekuma
>
>
>
>
>
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