[Wien] Querry in a resultant structure

[pieper]

I don't know what your question is, but hope that a comment might help.

Apparently you did not change size and shape of the unit cell (using a 
1*1*1 supercell), so the lattice constants and angles are the same. 
However, you told sgroup that there is not one type of Ni in the unit 
cell but two. This change in the decoration of the bricks your crystal 
is built of broke some symmetries in their arrangement - now you are 
down to monoclinic.

I don't know exactly what af wave vector you want to establish in your 
structure (+-+-, or ++--++--, or ... counting along which direction?). 
Is your problem that your Ni1 and Ni2 are not the two you actually 
wanted to have antiparallel moments?

If 'afIII' fits into this unit cell (Ni1 and Ni2 do have antiparallel 
moments), and if the atoms are where you want them, run symmetry, set 
spin directions in case.inst, run lstart ...

Type III sounds comlicated enough to not fit into this unit cell - 
meaning that you cannot complete one period of the +/- count in your 
chosen direction within the unit cell. In that case you have to change 
shape and/or size of the unit cell. Maybe the options provided by 
supercell (double the cell along basis directions ...) are sufficient. 
There is no guarantee for this to be the case. You may have to work out 
the fitting new shape and the positions of the atoms in the new unit 
cell using additional tools.

I hope this helps,

Martin Pieper


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


Am 22.10.2017 20:57, schrieb Abderrahmane Reggad:
> Dear wien users
> 
> I am studing the magnetic structure of type III for a orthorhombic
> structure.
> 
> After doing the supercell and labelling the independent atoms for
> spin-up and spin-dn atoms and using the sgroup command I got the
> following structure:
> 
> The space group of a monoclinic structure and the lattice parameters
> are those of orthorhombic structure.
> 
> NiS-MnP-afmIII
> 
> P   LATTICE,NONEQUIV.ATOMS:  4 11_P21/m
> 
> MODE OF CALC=RELA unit=bohr
> 
>  10.998349 10.005529  6.864228 90.000000 90.000000 90.000000
> 
> ATOM  -1: X=0.25021227 Y=0.99991424 Z=0.25000000
>           MULT= 2          ISPLIT= 8
>       -1: X=0.74978773 Y=0.00008576 Z=0.75000000
> Ni1        NPT=  781  R0=0.00005000 RMT= 2.21        Z: 28.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.75024661 Y=0.50012576 Z=0.75000000
>           MULT= 2          ISPLIT= 8
>       -2: X=0.24975339 Y=0.49987424 Z=0.25000000
> Ni2        NPT=  781  R0=0.00005000 RMT= 2.21        Z: 28.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.08986359 Y=0.75012482 Z=0.75000000
>           MULT= 2          ISPLIT= 8
>       -3: X=0.91013641 Y=0.24987518 Z=0.25000000
> S 1        NPT=  781  R0=0.00010000 RMT= 1.81        Z: 16.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.41013993 Y=0.25012471 Z=0.75000000
>           MULT= 2          ISPLIT= 8
>       -4: X=0.58986007 Y=0.74987529 Z=0.25000000
> S 2        NPT=  781  R0=0.00010000 RMT= 1.81        Z: 16.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    4      NUMBER OF SYMMETRY OPERATIONS
> 
> Best regards
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