[Wien] Help on AFM Structure

[Rocquefelte]

If you know the experimental magnetic structure, then you must specify 
the spin state of each iron atoms in accordance.
If you don't know the experimental ground state magnetic structure, you 
will need to try a series of magnetic orderings.
In the second case, it must be done with care (same cell and space 
group) because the energy differences between two magnetic states can be 
quite small (few meV).

Cheers

Xavier


Le 1/19/2014 2:25 PM, Chinedu Ekuma a écrit :
> 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/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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