[Wien] Help on AFM Structure

[Rocquefelte]

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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