Hello, I want to calculate formation energy and mixing enthalpy for high entropy ceramics (HEC) based on QE results. 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 . 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.
Regards, Camelia [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&> 03/28/23, 12:49:35 PM
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