For your consideration, one of the results of Thermo-pw.x and pw.x. Thanks, 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, 01:44:49 PM On Tue, Mar 28, 2023 at 12:49 PM Camelia Enzevaee <enzev...@ualberta.ca> wrote: > > 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 >
output_therm.dat_debye.g1
Description: Binary data
Mo2_Hf-1.00_C-1.00_NA-2_BI-2_B32_scf.out
Description: Binary data
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