[Wien] The magnetic structure for zinc blende non magnetic structure
Abderrahmane Reggad
jazairdz at gmail.com
Fri Oct 13 08:35:52 CEST 2017
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 <jazairdz at 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
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171013/320a1c6b/attachment.html>
More information about the Wien
mailing list