[Wien] Querry in a resultant structure

[pieper]

In my humble opinion YOU have to decide wether your structure looks like 
what you want. I only can/will expand somewhat on my previous advice to 
look at case.outputnn and to compare structures in xcrysden:

Since xcrysden is difficult about arrows, do this in colors: You have 4 
purple marbles in your unit cell. There are 3 ways to replace two of 
them by identical green marbles, depicted as AFM I - III in your figure. 
So, to avoid the fuss of talking xcrysden into plotting arrows, take the 
supercell generated .struct file and produce 3 different .struct files 
by replacing two Ni with, say, Co. Look at these with xcrysden and 
decide which is what. Rename all Ni-colored atoms Ni1, all Co-colored 
atoms Ni2 (and perhaps make all S identical) and ask sgroup what it 
thinks of the idea.

As for the mysterious downgrading from rhombohedral to monoclinic: Look 
at your structures along the (1,1,1) direction. Is there a 3-fold 
symmetry?

I hope this helps,


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 25.10.2017 22:39, schrieb Abderrahmane Reggad:
> Hello again
> 
> Here is the 3 different AFM configurations
> 
> https://ibb.co/mqySFm
> 
> Here are the 4 independent Ni atoms
> 
> https://ibb.co/nt2nFm
> 
> Now the big problem lies in if is it possible tp get a monoclinic
> structure (space group #11) with orthorhombic lattice parameters as we
> know that the rhombohedral structure in wien2k is represented bt a
> hexagonal lattice parameters.
> 
> Best regards
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