<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">
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    </td><td><span style="color:transparent;font-size:0">03/28/23, 12:49:35 PM</span></td>

                
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