Dear Delamora It's up to now that I start to work with the magnetic structure of the zinc blende one.
- The zinc blende structure for NiS has not been studied before and I am studing the possibility of its existence. - In the literature, I found that the magnetic ground phase of the zinc blende is of type III unlike the one of the NaCl which is of type II. - I have tried to construct the magnetic structure of the zinc blende structure according to this link and I want to know if I am true or not. http://wien2k-algerien1970.blogspot.com/search/label/Magnetic%20structures?updated-max=2016-06-27T02:29:00%2B01:00&max-results=20&start=33&by-date=false My procedure is as follows: supercell 1x1x2 P NiS-ZB-afmIII P LATTICE,NONEQUIV. ATOMS 16 MODE OF CALC=RELA unit=ang 9.524223 9.524223 19.048446 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.2500 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=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.2500 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=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.2500 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 4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.2500 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 5: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.2500 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 6: X=0.50000000 Y=0.00000000 Z=0.75000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.2500 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 7: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.2500 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 8: X=0.00000000 Y=0.50000000 Z=0.75000000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.00005000 RMT= 2.2500 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 9: X=0.25000000 Y=0.25000000 Z=0.12500000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.00010000 RMT= 1.8400 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 10: X=0.25000000 Y=0.25000000 Z=0.62500000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.00010000 RMT= 1.8400 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 11: X=0.75000000 Y=0.75000000 Z=0.12500000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.00010000 RMT= 1.8400 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 12: X=0.75000000 Y=0.75000000 Z=0.62500000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.00010000 RMT= 1.8400 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 13: X=0.75000000 Y=0.25000000 Z=0.37500000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.00010000 RMT= 1.8400 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 14: X=0.75000000 Y=0.25000000 Z=0.87500000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.00010000 RMT= 1.8400 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 15: X=0.25000000 Y=0.75000000 Z=0.37500000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.00010000 RMT= 1.8400 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 16: X=0.25000000 Y=0.75000000 Z=0.87500000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.00010000 RMT= 1.8400 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0 NUMBER OF SYMMETRY OPERATIONS atom1 ----> 1 atom2----->2 atom3----->2 atom4----->1 atom5----->1 atom6----->2 atom7----->2 atom8----->1 with sgroup I got NiS-ZB-afmIII B LATTICE,NONEQUIV.ATOMS: 3 122 I-42d MODE OF CALC=RELA unit=ang 9.524223 9.524223 19.048446 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ni1 NPT= 781 R0=0.00005000 RMT= 2.03 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=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 2: X=0.00000000 Y=0.00000000 Z=0.50000000 Ni2 NPT= 781 R0=0.00005000 RMT= 2.03 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=0.75000000 Y=0.25000000 Z=0.62500000 MULT= 4 ISPLIT= 8 3: X=0.25000000 Y=0.75000000 Z=0.62500000 3: X=0.25000000 Y=0.25000000 Z=0.37500000 3: X=0.75000000 Y=0.75000000 Z=0.37500000 S 1 NPT= 781 R0=0.00010000 RMT= 1.66 Z: 16.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 8 NUMBER OF SYMMETRY OPERATIONS I want to know if it's true or not Best regards
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