[QE-users] calculating formation energy

[Camelia Enzevaee]

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 <enzevaee at 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230328/172261cc/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: output_therm.dat_debye.g1
Type: application/octet-stream
Size: 20053 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230328/172261cc/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Mo2_Hf-1.00_C-1.00_NA-2_BI-2_B32_scf.out
Type: application/octet-stream
Size: 30699 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230328/172261cc/attachment-0001.obj>