<div dir="ltr"><br>Hello,<div><br></div><div>I want to calculate formation energy and mixing enthalpy for high entropy ceramics (HEC) based on QE results. </div><div>I need the energy for HEC and constituent binary ceramics. I used "total energy" from pw.x but the results does not match. I also ran thermo_pw.x which gives .</div><div>I am totally confused and appreciate your help about which result (energy) from QE simulation should be used to calculate formation energy and mixing enthalpy for HECs.</div><div><br></div><div>Regards,</div><div>Camelia</div><br><br><div id="mt-signature">
<table border="0" cellpadding="8" cellspacing="0" style="user-select: none;">
<tbody><tr>
<td>
<a id="signatureLink-logo" href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&" class="" style="text-decoration:none">
<img src="https://s3.amazonaws.com/mailtrack-signature/sender-notified-72.gif" alt="Mailtrack" class="" width="32" height="32">
</a>
</td>
<td>
<span style="color:#777">Sender notified by</span> <br>
<a id="signatureLink-text" href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&" class="mt-install" style="color:#4374f7">Mailtrack</a>
</td><td><span style="color:transparent;font-size:0">03/28/23, 12:49:35 PM</span></td>
<td>
</td>
</tr>
</tbody></table>
</div><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/ae4024c7925d878a8f2e30c0ab7ac706777380a1.png?u=8431887"></div>