<div dir="ltr"><div>Sorry the link is <br><br><a href="http://wien2k-algerien1970.blogspot.com/2016/06/structural-and-magnetic-properties-of.html">http://wien2k-algerien1970.blogspot.com/2016/06/structural-and-magnetic-properties-of.html</a><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-10-13 8:11 GMT+02:00 Abderrahmane Reggad <span dir="ltr"><<a href="mailto:jazairdz@gmail.com" target="_blank">jazairdz@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear Delamora<br><br></div>It's up to now that I start to work with the magnetic structure of the zinc blende one.<br><br><br></div><div>- The zinc blende structure for NiS has not been studied before and I am studing the possibility of its existence.<br><br></div><div>- 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.<br><br></div><div>- 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.<br><br><a href="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" target="_blank">http://wien2k-algerien1970.<wbr>blogspot.com/search/label/<wbr>Magnetic%20structures?updated-<wbr>max=2016-06-27T02:29:00%2B01:<wbr>00&max-results=20&start=33&by-<wbr>date=false</a><br><br></div><div>My procedure is as follows:<br><br></div><div>supercell 1x1x2 P<br><br>NiS-ZB-afmIII                 <wbr>                              <wbr>                   <br>P  LATTICE,NONEQUIV. ATOMS 16    <br>MODE OF CALC=RELA unit=ang <br> 9.524223 9.524223 19.048446 90.000000 90.000000 90.000000<br>ATOM  1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>         MULT= 1         ISPLIT= 8<br>Ni        NPT= 781 R0=0.00005000 RMT=   2.2500  Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  2: X=0.00000000 Y=0.00000000 Z=0.50000000<br>         MULT= 1         ISPLIT= 8<br>Ni        NPT= 781 R0=0.00005000 RMT=   2.2500  Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  3: X=0.50000000 Y=0.50000000 Z=0.00000000<br>         MULT= 1         ISPLIT= 8<br>Ni        NPT= 781 R0=0.00005000 RMT=   2.2500  Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  4: X=0.50000000 Y=0.50000000 Z=0.50000000<br>         MULT= 1         ISPLIT= 8<br>Ni        NPT= 781 R0=0.00005000 RMT=   2.2500  Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  5: X=0.50000000 Y=0.00000000 Z=0.25000000<br>         MULT= 1         ISPLIT= 8<br>Ni        NPT= 781 R0=0.00005000 RMT=   2.2500  Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  6: X=0.50000000 Y=0.00000000 Z=0.75000000<br>         MULT= 1         ISPLIT= 8<br>Ni        NPT= 781 R0=0.00005000 RMT=   2.2500  Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  7: X=0.00000000 Y=0.50000000 Z=0.25000000<br>         MULT= 1         ISPLIT= 8<br>Ni        NPT= 781 R0=0.00005000 RMT=   2.2500  Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  8: X=0.00000000 Y=0.50000000 Z=0.75000000<br>         MULT= 1         ISPLIT= 8<br>Ni        NPT= 781 R0=0.00005000 RMT=   2.2500  Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  9: X=0.25000000 Y=0.25000000 Z=0.12500000<br>         MULT= 1         ISPLIT= 8<br>S         NPT= 781 R0=0.00010000 RMT=   1.8400  Z: 16.0<br>LOCAL ROT MATRIX:   0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>ATOM 10: X=0.25000000 Y=0.25000000 Z=0.62500000<br>         MULT= 1         ISPLIT= 8<br>S         NPT= 781 R0=0.00010000 RMT=   1.8400  Z: 16.0<br>LOCAL ROT MATRIX:   0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>ATOM 11: X=0.75000000 Y=0.75000000 Z=0.12500000<br>         MULT= 1         ISPLIT= 8<br>S         NPT= 781 R0=0.00010000 RMT=   1.8400  Z: 16.0<br>LOCAL ROT MATRIX:   0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>ATOM 12: X=0.75000000 Y=0.75000000 Z=0.62500000<br>         MULT= 1         ISPLIT= 8<br>S         NPT= 781 R0=0.00010000 RMT=   1.8400  Z: 16.0<br>LOCAL ROT MATRIX:   0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>ATOM 13: X=0.75000000 Y=0.25000000 Z=0.37500000<br>         MULT= 1         ISPLIT= 8<br>S         NPT= 781 R0=0.00010000 RMT=   1.8400  Z: 16.0<br>LOCAL ROT MATRIX:   0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>ATOM 14: X=0.75000000 Y=0.25000000 Z=0.87500000<br>         MULT= 1         ISPLIT= 8<br>S         NPT= 781 R0=0.00010000 RMT=   1.8400  Z: 16.0<br>LOCAL ROT MATRIX:   0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>ATOM 15: X=0.25000000 Y=0.75000000 Z=0.37500000<br>         MULT= 1         ISPLIT= 8<br>S         NPT= 781 R0=0.00010000 RMT=   1.8400  Z: 16.0<br>LOCAL ROT MATRIX:   0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>ATOM 16: X=0.25000000 Y=0.75000000 Z=0.87500000<br>         MULT= 1         ISPLIT= 8<br>S         NPT= 781 R0=0.00010000 RMT=   1.8400  Z: 16.0<br>LOCAL ROT MATRIX:   0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>                    0.0000000 0.0000000 0.0000000<br>  0     NUMBER OF SYMMETRY OPERATIONS<br><br><br></div><div>atom1 ----> 1<br></div><div>atom2----->2<br></div><div>atom3----->2<br></div><div>atom4----->1<br></div><div>atom5----->1<br></div><div>atom6----->2<br></div><div>atom7----->2<br></div><div>atom8----->1<br><br></div><div>with sgroup I got<br><br>NiS-ZB-afmIII                 <wbr>                             <br>B  LATTICE,NONEQUIV.ATOMS: 3 122 I-42d<br>MODE OF CALC=RELA unit=ang <br> 9.524223 9.524223 19.048446 90.000000 90.000000 90.000000<br>ATOM  1: X=0.00000000 Y=0.50000000 Z=0.25000000<br>         MULT= 2         ISPLIT= 8<br>      1: X=0.50000000 Y=0.50000000 Z=0.50000000<br>Ni1       NPT= 781 R0=0.00005000 RMT= 2.03       Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  2: X=0.50000000 Y=0.00000000 Z=0.25000000<br>         MULT= 2         ISPLIT= 8<br>      2: X=0.00000000 Y=0.00000000 Z=0.50000000<br>Ni2       NPT= 781 R0=0.00005000 RMT= 2.03       Z: 28.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>ATOM  3: X=0.75000000 Y=0.25000000 Z=0.62500000<br>         MULT= 4         ISPLIT= 8<br>      3: X=0.25000000 Y=0.75000000 Z=0.62500000<br>      3: X=0.25000000 Y=0.25000000 Z=0.37500000<br>      3: X=0.75000000 Y=0.75000000 Z=0.37500000<br>S 1       NPT= 781 R0=0.00010000 RMT= 1.66       Z: 16.0<br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>                    0.0000000 1.0000000 0.0000000<br>                    0.0000000 0.0000000 1.0000000<br>  8     NUMBER OF SYMMETRY OPERATIONS<br><br><br></div><div>I want to know if it's true or not<br><br></div><div>Best regards<br></div><div><br><br></div></div>
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