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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
