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<p>There is no real difference. I think that it depends mainly at which lattice constant the calculations are done:</p>
<p>-If you reduce the lattice constant of FCC Fe, then at some point it won't be possible to have a non-zero moment.<br>
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<p>-If you increase the lattice constant of FCC Au, then at some point it will be possible to have a non-zero moment.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Abderrahmane Reggad <abde.reggad@gmail.com><br>
<b>Sent:</b> Friday, November 8, 2019 12:24 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Beween non spin polarized and spin polarized calculations</font>
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Sorry for the error</div>
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<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; margin:0px; color:rgb(0,0,0); font-style:normal; font-weight:400; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; word-spacing:0px; background-color:rgb(255,255,255)">What is the difference between the two cases: fcc Fe an fcc Au?</pre>
<pre style="font-family:courier,"courier new",monospace; font-size:14px; white-space:pre-wrap; margin:0px; color:rgb(0,0,0); font-style:normal; font-weight:400; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; word-spacing:0px; background-color:rgb(255,255,255)">In the first case (fcc Fe), there is a ferromagnetic solution with magnetic moment equal to 0.96 MB but it's higher in energy than NM solution <br><br>and <br><br>in the second case ( fcc Au) the spin polarized calculation converges to a zero moment solution
which should be identical to the non spin polarized one.</pre>
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<div><span style="color:rgb(92,92,92); font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif; font-size:13px; font-style:normal; font-weight:400; letter-spacing:normal; text-align:left; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; background-color:rgb(255,255,255); display:inline; float:none">Dr.
Abderrahmane Reggad<br>
Engineering Physics Laboratory</span></div>
<span style="color:rgb(92,92,92); font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif; font-size:13px; font-style:normal; font-weight:400; letter-spacing:normal; text-align:left; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; background-color:rgb(255,255,255); display:inline; float:none">Faculty
of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>
Tel: +213(0)561861963 - Algeria<br>
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