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
&utm_medium=signature&utm_campaign=signaturevirality11&;>
03/28/23,
01:44:49 PM
On Tue, Mar 28, 2023 at 12:49 PM Camelia Enzevaee
wrote:
>
> Hello,
>
> I want to calculate formation energy and mixing enthalpy for high entropy
> ceramics (HEC) based on QE results.
> I n
