[Wien] Help on AFM Structure

[Chinedu Ekuma]

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.rocquefelte at 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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