[QE-users] Final energy/atom calculation using SCF calculation

[Lorenzo Paulatto]

> Is it just the total energy divided by a total number of atoms/cell as declared in the SCF.in file.
Yes it is. It also does not make any physical sense as we are using pseudopotentials and periodic boundary conditions. Only energy differences are physical, i.e. you have to decide the zero.
kind regards
--
Lorenzo Paulatto - Paris
On May 28 2021, at 5:59 am, טנמוי פּאול <tanmoykent at gmail.com> wrote:
> Dear QE users,
>
> I am looking for a suggestion regarding the calculation of the final energy/atom.
> Is it just the total energy divided by a total number of atoms/cell as declared in the SCF.in file.
> For instance, the total energy of Si crystal comes around -76.70988314 Ry with 8 atoms in the unit cell after a SCF calculation. So the final energy/atom will be -9.588 Ry.
> Please help me to understand.
>
>
> --
> Regards,
>
> Dr. Tanmoy Paul
> Post-doc Research Associate III
> Centre for Condensed Matter Sciences and Materials Science
> S N Bose National Centre for Basic Sciences
> Kolkata, India
>
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