[Wien] The magnetic structure for zinc blende non magnetic structure
Abderrahmane Reggad
jazairdz at gmail.com
Fri Oct 13 08:11:25 CEST 2017
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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