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<p>You are confused, the Cr structure is B, and you can easily separate the up and dn, while the NiO is F and there you have a clear "frustration".</p>
<p>In what I have just sent the problem is not as simple.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Abed Reg <jazairdz@gmail.com><br>
<b>Enviado:</b> domingo, 30 de noviembre de 2014 05:53 p.m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation</font>
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Thank you Mr Delamora for your reply<br>
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First, we can create the structure of Cr with 2 ways:<br>
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1- with one atom and bcc lattice (0,0,0) or<br>
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2- with two atoms and P lattice (0,0,0) and (.5,.5,.5)<br>
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But the second way allows us to do the antiferromagnetic calculation by flipping the spins of one atom.<br>
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Sceond, the same thing, normally, for the Ni element.<br>
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We can prodce the structure with 2 ways:<br>
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1- with one atom and fcc lattice (0,0,0) or<br>
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2- with four atoms and P lattice (0,0,0) (1/2,1/2,0) <span style="color:red; font-size:x-large">
<span style="color:black; font-size:large"><span style="font-size:small">(0,1/2,1/2) (1/2,0,1/2)<br>
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<span style="color:red; font-size:x-large"><span style="color:black; font-size:large"><span style="font-size:small">Here we can flip the spins of the two atoms of Ni to do the antiferromagnetic calculation.<br>
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<span style="color:red; font-size:x-large"><span style="color:black; font-size:large"><span style="font-size:small">Third, i want to do the same thing with the NaCl structure (NiO) . I have to get two atoms of Ni at least to reproduce te same crystal structure.
And starting with this structure i will determine the equilibrium parameters.<br>
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<span style="color:red; font-size:x-large"><span style="color:black; font-size:large"><span style="font-size:small">the question still how to reproduce the NaCl structure with two or four atoms of Ni so we can do antiferromagnetic calculation with this structure.<br>
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<div><font><span style="color:rgb(0,0,255)">Mr: A.Reggad</span>
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<span style="background-color:rgb(238,238,238)"><span style="color:blue">Laboratoire de Génie Physique</span></span><br>
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<font><span style="color:rgb(0,0,255)">Université Ibn Khaldoun - Tiaret</span><br>
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<div><font><span style="font-family:monospace"><span style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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