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<p class="MsoNormal">Dear Mustafa,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you for the comment. I will check both options.<o:p></o:p></p>
<p class="MsoNormal">I imagine with tungsten maybe large cells are needed.<o:p></o:p></p>
<p class="MsoNormal">My main concern was since the same converges easily if I use Fe in place of W.<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> Saturday, January 9, 2021 03:48 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [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">I see two issues:<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">1) Your supercell size is too small. This corresponds to a high concentration of N. I would go for 4x4x4 conventional cells of W. That is 128 atoms.<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">2) A magnetic moment on N is needed since the odd number of electrons is because of N.
<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"><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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<p class="MsoNormal"><o:p> </o:p></p>
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