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<p>In the paramagnetic state, as Prof. Blaha says, the atoms still have magnetic moments but they are randomly oriented. This arises when the thermal energy is sufficient to overcome the spin-spin coupling. I would expect a calculation on Gd at 0K to give you
a ferromagnetic state with very small spin-spin coupling. You can check the coupling by a run with one spin reversed.</p>
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<p>I am not convinced you can model a paramagnetic state with a DFT calculation and zero moments is not a good model. Your second example reads as though it is reporting experimental results on the magnetisation and does not seem to provide a model for calculations. </p>
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I would also agree with Prof. Blaha about the factors influencing efg. Interatomic distance is very important in calculating this.
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<div>Elaine A. Moore</div>
<div>The Open University</div>
<div>UK<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Abderrahmane Reggad <jazairdz@gmail.com><br>
<b>Sent:</b> 26 November 2016 21:30<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Discrepancy in the simulation of the paramagnetic state</font>
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<div>Thank you Prof Blaha for your quick answer.</div>
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<div>The Ni atom is 3d transition metal . But my question is about the simulation of the paramagnetic state. There are many people that considere that the paramagnetic state is the non-spin polarierd one and the magnetic moment is zero, but you say no and the
magnetic moments exist in arbitrary directions and my quoting is about that.</div>
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<div>I have given 2 examples for that discrepancy with your statement.</div>
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<div>Best regards</div>
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<div><font size="2"><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 size="2"><span style="color:rgb(0,0,255)">Université Ibn Khaldoun - Tiaret</span><br>
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<div><font size="2"><span style="font-family:monospace"><span style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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