<div dir="ltr">Thank you very much<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mar. 14 sept. 2021 à 19:39, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p>Both ways should in principle lead to exactly the same results, except maybe for systems like FeO with multiple low energy local minima.<br>
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<p><span style="font-size:12pt">May</span><span style="font-size:12pt">be the first way would in total require less iterations, since only one mBJ calculation is needed (mBJ converges faster than PBE).</span><br>
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<div id="gmail-m_2836884712550525412divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Wahid Kamal <<a href="mailto:kamal.wahhid@gmail.com" target="_blank">kamal.wahhid@gmail.com</a>><br>
<b>Sent:</b> Tuesday, September 14, 2021 8:15 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] mBJ+SOC</font>
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<div>Dear Wien2k users,</div>
<div><span lang="en"><span><span>For mBJ+SOC calculation, should I start with a SOC calculation (with PBE) and then I continue with mBJ (init_mbj and scf with -so) or else I have to start with an scf with
mBJ (without SOC) then I continue with SOC (init_so)?</span></span></span></div>
<div><span lang="en"><span><span>Thank you<br>
</span></span></span></div>
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