[Wien] Querry in a resultant structure

[pieper]

It is a valid procedure to generate a unit cell that supports placing 
antiparallel spins on the two Ni sublattices containing Ni1 and Ni2 
atoms.

I cannot tell you wether the new structure is 'true' or not.

Concerning the crystal structure you simply should check youerself with 
xcrysden (or some similar program): There should be no visible change in 
the positions when viewing the two structures from the same angle. You 
also should compare the distances to nearest and next nearest neighbors 
for the old and new structure - they are listed in the respective 
case.outputnn and should be identical.

Concerning the magnetic structure I don't know what exactly you mean 
with 'type III' af. If you are uneasy with the concept of an 
antiferromagnetic wave vector you might try to visualize what the 
difference to type I and type II is. Then look into outputnn again and 
decide if you really want these neighbors being antiparallel, or if it's 
the neighbours at some other distance.

Best regards,

Martin Pieper


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


Am 24.10.2017 14:04, schrieb Abderrahmane Reggad:
> Thank you pieper for your answer
> 
> I am studying the magnetic order of type III with Ni1,Ni2 up and Ni3,
> Ni4 down according the figure included.
> 
> This is the procedure that I adopted:
> 
> -supercell 1x1x1 P to make the 4 atoms Ni indepedent a
> 
> -  I make the Ni1 and Ni2 to be the atom Ni1 and the atoms Ni3 and Ni4
> to be the atom Ni2.
> - sgroup to search a new space group
> 
> - I got the new strycture with monoclinic space group but with
> orthorhombic lattice parameters.
> 
> I want to know if this new structure is true or not.
> 
> The non magnetic structure is as follows:
> 
> NiS-MnP
> 
> P   LATTICE,NONEQUIV.ATOMS:  2 62_Pnma
> 
> MODE OF CALC=RELA unit=ang
> 
>  10.056514  6.692230 10.722761 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00500000 Y=0.25000000 Z=0.20000000
> 
>           MULT= 4          ISPLIT= 8
> 
>       -1: X=0.99500000 Y=0.75000000 Z=0.80000000
> 
>       -1: X=0.50500000 Y=0.25000000 Z=0.30000000
> 
>       -1: X=0.49500000 Y=0.75000000 Z=0.70000000
> 
> Ni         NPT=  781  R0=0.00005000 RMT= 2.08        Z: 28.0
> 
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
>                      1.0000000 0.0000000 0.0000000
> 
> ATOM  -2: X=0.20000000 Y=0.25000000 Z=0.57000000
> 
>           MULT= 4          ISPLIT= 8
> 
>       -2: X=0.80000000 Y=0.75000000 Z=0.43000000
> 
>       -2: X=0.70000000 Y=0.25000000 Z=0.93000000
> 
>       -2: X=0.30000000 Y=0.75000000 Z=0.07000000
> 
> S          NPT=  781  R0=0.00010000 RMT= 1.70        Z: 16.0
> 
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
>                      1.0000000 0.0000000 0.0000000
> 
>    8      NUMBER OF SYMMETRY OPERATIONS
> 
> Best regards
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