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<pre style="font-family:courier,"courier new",monospace; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px"><div style=""><b style=""><font style="background-color:rgb(255,255,255)" color="#000000" size="4">Is the AFMIII structure or not?</font></b></div><div style="color:rgb(0,0,0); font-size:14px">**** I do not understand this question<br></div><div style="color:rgb(0,0,0); font-size:14px"><br></div></pre>
<div><b><u>NB: </u> What's mysterious is this AFM structure that the space group is monoclinic and the lattice parameters are orthorhombic.</b></div>
**** My answer fits in this question; you have an orthorhombic cell, but it has atoms inside that break this symmetry, just as the example that I gave you, now the new symmetry is reduced.
<p></p>
<p>Imagine a 2D square with atoms at <br>
</p>
<p>a,a</p>
<p>-a,a</p>
<p>a,-a</p>
<p>-a,-a</p>
<p>The symmetry is still square</p>
<p>Now if you associate, due to magnetic ordering, that is you put two atoms up and two down</p>
<p>Up; a,a -a,-a</p>
<p>Dn; -a,a a,-a</p>
<p>Then the structure is no longer square, it does not have 90 degrees rotations</p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane Reggad <jazairdz@gmail.com><br>
<b>Enviado:</b> sábado, 28 de octubre de 2017 06:22 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Re: [Wien] Querry in a resultant structure</font>
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<div dir="ltr">Thanks Delamora for your answer and this is not what i am looking for and I am sorry that I couldn't communicate what I want.
<div><br>
</div>
<div>My problem is as follows:</div>
<div><br>
</div>
<div>1- I am considering this non magnetic structure (orthorhombic )</div>
<div><br>
</div>
<div>* the non-magnetic structure is in this link</div>
<div><br>
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<div><a href="https://ibb.co/nt2nFm" target="_blank" id="LPlnk345518" previewremoved="true">https://ibb.co/nt2nFm</a><br>
</div>
<div><br>
</div>
<div>* The struct file is:</div>
<div><br>
</div>
<div>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)">NiS-MnP
P LATTICE,NONEQUIV.ATOMS: 2 62_Pnma
MODE OF CALC=RELA unit=ang
10.056514 6.692230 10.722761 90.000000 90.000000 90.000000
ATOM -1: X=0.00500000 Y=0.25000000 Z=0.20000000
MULT= 4 ISPLIT= 8
-1: X=0.99500000 Y=0.75000000 Z=0.80000000
-1: X=0.50500000 Y=0.25000000 Z=0.30000000
-1: X=0.49500000 Y=0.75000000 Z=0.70000000
Ni NPT= 781 R0=0.00005000 RMT= 2.08 Z:
28.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.20000000 Y=0.25000000 Z=0.57000000
MULT= 4 ISPLIT= 8
-2: X=0.80000000 Y=0.75000000 Z=0.43000000
-2: X=0.70000000 Y=0.25000000 Z=0.93000000
-2: X=0.30000000 Y=0.75000000 Z=0.07000000
S NPT= 781 R0=0.00010000 RMT= 1.70 Z:
16.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
</pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)">2- I want to construct the AFM structure of type III as in the following link</pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><a href="https://ibb.co/mqySFm" target="_blank" id="LPlnk221062" previewremoved="true">https://ibb.co/mqySFm</a><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)">* I have used the supercell 1x1x1 P to make the four Ni atoms independent </pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)">* I have put the atoms (X=0.00500000 Y=0.25000000 Z=0.20000000) and (X=0.99500000 Y=0.75000000 Z=0.80000000) to <b>UP</b></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)">and the atoms (X=0.50500000 Y=0.25000000 Z=0.30000000) and (X=0.49500000 Y=0.75000000 Z=0.70000000) to <b>DOWN</b></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><b><br></b></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)">* I have used the <b>sgroup</b></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)">- I get the following AFM structure </pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0)"><br></pre>
<pre style="font-family:courier,"courier new",monospace; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px"><pre style="color:rgb(0,0,0); font-size:14px; font-family:courier,"courier new",monospace; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px">NiS-MnP-afmIII
P LATTICE,NONEQUIV.ATOMS: 4
11_P21/m
MODE OF CALC=RELA
unit=bohr
10.998349 10.005529 6.864228 90.000000 90.000000
90.000000
ATOM -1: X=0.25021227 Y=0.99991424 Z=0.25000000
MULT= 2 ISPLIT= 8
-1: X=0.74978773 Y=0.00008576 Z=0.75000000
Ni1 NPT= 781 R0=0.00005000 RMT= 2.21 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=0.75024661 Y=0.50012576 Z=0.75000000
MULT= 2 ISPLIT= 8
-2: X=0.24975339 Y=0.49987424 Z=0.25000000
Ni2 NPT= 781 R0=0.00005000 RMT= 2.21 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=0.08986359 Y=0.75012482 Z=0.75000000
MULT= 2 ISPLIT= 8
-3: X=0.91013641 Y=0.24987518 Z=0.25000000
S 1 NPT= 781 R0=0.00010000 RMT= 1.81 Z:
16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.41013993 Y=0.25012471 Z=0.75000000
MULT= 2 ISPLIT= 8
-4: X=0.58986007 Y=0.74987529 Z=0.25000000
S 2 NPT= 781 R0=0.00010000 RMT= 1.81 Z:
16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
</pre><div style="color:rgb(0,0,0); font-size:14px"><br></div><div style="color:rgb(0,0,0); font-size:14px"><br></div><div style="color:rgb(0,0,0); font-size:14px">My question is:</div><div style="color:rgb(0,0,0); font-size:14px"><br></div><div style=""><b style=""><font style="background-color:rgb(255,255,255)" color="#000000" size="4">Is the AFMIII structure or not?</font></b></div><div style="color:rgb(0,0,0); font-size:14px"><br></div><div style="color:rgb(0,0,0); font-size:14px"><br></div></pre>
</div>
<div><b><u>NB: </u> What's mysterious is this AFM structure that the space group is monoclinic and the lattice parameters are orthorhombic.</b></div>
<div><b><br>
</b></div>
<div><b><br>
</b></div>
<div><b>Best regards</b></div>
</div>
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