<div dir="ltr"><div dir="ltr">For your consideration, one of the results of Thermo-pw.x and pw.x.<div><br></div><div>Thanks,</div><div>Camelia<br><br><br><br><div id="gmail-mt-signature">
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    </td><td><span style="color:transparent;font-size:0px">03/28/23, 01:44:49 PM</span></td>

                
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    </div></div></div><br><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/9941b65d418323f4e6f80b3d45820c05d51ac8ce.png?u=8431887"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 28, 2023 at 12:49 PM Camelia Enzevaee <<a href="mailto:enzevaee@ualberta.ca">enzevaee@ualberta.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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="m_817323514820098958mt-signature">
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    </td><td><span style="color:transparent;font-size:0px">03/28/23, 12:49:35 PM</span></td>

                
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