[Wien] Querry in a resultant structure

[delamora]

Is the AFMIII structure or not?
**** I do not understand this question


NB:   What's mysterious is this AFM structure that the space group is monoclinic and the lattice parameters are orthorhombic.
**** My answer fits in this question; you have an orthorhombic cell, but it has atoms inside that break this symmetry, just as the example that I gave you, now the new symmetry is reduced.

Imagine a 2D square with atoms at

a,a

-a,a

a,-a

-a,-a

The symmetry is still square

Now if you associate, due to magnetic ordering, that is you put two atoms up and two down

Up; a,a   -a,-a

Dn; -a,a  a,-a

Then the structure is no longer square, it does not have 90 degrees rotations



________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane Reggad <jazairdz at gmail.com>
Enviado: sábado, 28 de octubre de 2017 06:22 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] Querry in a resultant structure

Thanks Delamora for your answer and this is not what i am looking for and I am sorry that I couldn't communicate what I want.

My problem is as follows:

1- I am considering this non magnetic structure (orthorhombic )

* the non-magnetic structure is in this link

https://ibb.co/nt2nFm

* The struct file is:


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



2- I want to construct the AFM structure of type III as in the following link



https://ibb.co/mqySFm



* I have used the supercell 1x1x1 P to make the four Ni atoms independent


* I have put the atoms (X=0.00500000 Y=0.25000000 Z=0.20000000) and (X=0.99500000 Y=0.75000000 Z=0.80000000) to UP


and the atoms (X=0.50500000 Y=0.25000000 Z=0.30000000) and (X=0.49500000 Y=0.75000000 Z=0.70000000) to DOWN


* I have used the sgroup


- I get the following AFM 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



My question is:

Is the AFMIII structure or not?



NB:   What's mysterious is this AFM structure that the space group is monoclinic and the lattice parameters are orthorhombic.


Best regards
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