[Wien] Querry in a resultant structure

Abderrahmane Reggad jazairdz at gmail.com
Sun Oct 22 20:57:54 CEST 2017


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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