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<p class="MsoNormal">Thank you. I will check those.<o:p></o:p></p>
<p class="MsoNormal">Thank you so much for your time, and comments.<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>
<p class="MsoNormal"><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> Tuesday, February 2, 2021 02:12 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"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif">Dear Tejas,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif">There are many tests to check and test here. But one thing that comes to my mind is the pseudopotentials you used. you could try to use another set of pseudopotentials (especially for N).
Try the recommended set here:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif"><a href="https://www.materialscloud.org/discover/sssp/table/efficiency">https://www.materialscloud.org/discover/sssp/table/efficiency</a>.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif">Also one needs to make sure that W lattice constant is close to experiment.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif">Lastly, I would reduce the starting magnetization on W to 0.1 and on N to 0.3 or so. No rationale here, just intuition.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif">Regards,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif">Mostafa<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif">AUC<o:p></o:p></span></p>
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