Sorry the link is http://wien2k-algerien1970.blogspot.com/2016/06/structural-and-magnetic-properties-of.html
2017-10-13 8:11 GMT+02:00 Abderrahmane Reggad <jazai...@gmail.com>: > 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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