[QE-users] calculating formation energy

[Camelia Enzevaee]

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


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03/28/23,
12:49:35 PM
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