[QE-users] How to find ground state energy??

[Manu Hegde]

You have to use final energy from your relax calculations. If you have
 achieved convergence. That depends on many factors. You can find many
tutorials online.

On Wed, Sep 23, 2020 at 9:20 AM Vivek Christhunathan <vivekppn at gmail.com>
wrote:

>
>
>
>
>
>
>
>
>
>
>
>
> Hi Everyone,
>
>
>
>
>
>
>
>
>
> I want to find ground state energy of the HCP Ti and O atoms
> to do formation energy calculation. Is there any other individual
> calculation to get ground state energy for the above atoms or the total
>
> energy of a relax calculation is enough??
>
>
>
>
>
>
>
> please find the attached files for the reference.
>
>
>
>
>
>
>
>
>
>
>
>
>
> Your response is highly appreciated.
>
>
>
>
>
>
>
>
>
>
>
> Thanks in advance.
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> Kind Regards,
>
>
>
>
>
>
> Vivek C
>
>
>
>
>
>
>
> __________________________________
>
>
> Vivek Christhunathan
>
>
> PhD researcher
>
>
> Mechanical Engineering
>
>
> College of Engineering and Informatics
>
>
> Room 2053
>
>
> Alice Perry Engineering Building
>
>
> National University of Ireland Galway
>
>
> Ireland
>
>
>
>
> E-mail:
>
> v.christhunathan1 at nuigalway.ie
>
>
> Phone: +353 899811181, +91 9600752742
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> --
Sent from Gmail Mobile
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200923/7f9e9ea2/attachment.html>