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

[טנמוי פּאול]

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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