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<p class="MsoNormal">Thank you for your quick attention.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I added starting_magnetization to both atoms. It behaved similarly (attached). I didn’t remove from W and add to N. Should that factor in?<o:p></o:p></p>
<p class="MsoNormal">I had to reduce k-points to 444111 as at 888111 memory requirement was crossing 250 GBs.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Regards<o:p></o:p></p>
<p class="MsoNormal">Tejas<o:p></o:p></p>
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<p class="MsoNormal"><b>From:</b> users <users-bounces@lists.quantum-espresso.org>
<b>On Behalf Of </b>Mostafa Youssef via users<br>
<b>Sent:</b> Monday, February 1, 2021 09:13 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Convergence with interstitials<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">Dear Tejas,</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">Did you test giving an initial magnetic moment to N instead of W?</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">For example:</span><o:p></o:p></p>
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<pre style="margin-bottom:12.0pt;font-variant-ligatures:normal;font-variant-caps:normal;text-align:start;text-decoration-style:initial;text-decoration-color:initial;white-space:pre-wrap;word-spacing:0px"><span style="font-family:"Verdana",sans-serif;color:black">starting_magnetization(2)= 0.5</span><span style="color:black"><o:p></o:p></span></pre>
<pre style="font-variant-ligatures:normal;font-variant-caps:normal;text-align:start;text-decoration-style:initial;text-decoration-color:initial;white-space:pre-wrap;word-spacing:0px"><span style="font-family:"Verdana",sans-serif;color:black">Regards,</span><span style="color:black"><o:p></o:p></span></pre>
<pre style="font-variant-ligatures:normal;font-variant-caps:normal;text-align:start;text-decoration-style:initial;text-decoration-color:initial;white-space:pre-wrap;word-spacing:0px"><span style="font-family:"Verdana",sans-serif;color:black">Mostafa</span><span style="color:black"><o:p></o:p></span></pre>
<pre style="font-variant-ligatures:normal;font-variant-caps:normal;text-align:start;text-decoration-style:initial;text-decoration-color:initial;white-space:pre-wrap;word-spacing:0px"><span style="font-family:"Verdana",sans-serif;color:black">AUC</span><span style="color:black"><o:p></o:p></span></pre>
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