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<div>Dear Toufik<br>
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<div>The derivation you refer to is specific to the semi-empirical approach used by DFTB and does not really make sense in the context of QE.</div>
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<div>I guess these spin constant coupling "parameters" have been determined for each atom in DFTB and are then used to model magnetic materials.</div>
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<div>good luck</div>
<div>Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
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</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
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6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
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<div id="divRpF619973" style="direction: ltr;"><font size="2" face="Tahoma" color="#000000"><b>De :</b> users [users-bounces@lists.quantum-espresso.org] de la part de taoufik espresso [tawf.espresso@gmail.com]<br>
<b>Envoyé :</b> lundi 22 février 2021 12:31<br>
<b>À :</b> users@lists.quantum-espresso.org<br>
<b>Objet :</b> [QE-users] spin constant<br>
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<div dir="ltr">Dear all,<br>
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Sorry for posting again
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I want to calculate the spin constant coupling for an atom (Wss, Wsp, Wsd, Wps, Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from Phys.Chem.Chem.Phys., 2001,3, 5109.<br>
Wll'=1/2(Elup/nl'up - Eldown/nl'down)<br>
Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic occupation number<br>
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My question is how to calculate the KS-eigenvalues for every orbital (s p d) and their occupation numbers?<br>
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Thank you<br>
<div>Toufik</div>
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