[QE-users] Formation energy calculation of silicon - Reg

[dv009200 at fh-muenster.de]

Dear Singaravelan,

the energy of formation is defined as: E_form = E_products - E_educts

For the educts you calculate the scf energy of the elements in their
standard state (so for example for SiO2 you would use Si(s) and O2(g)).
Formation energies for elements in their standard states (like you want to
calculate for Silicon) are per definition zero (as there is no change
involved in their formation).

Hope this helps.

Best regards

Dominik


Dominik Voigt
PhD Student University of Applied Sciences Münster
Department of Physical Chemistry

> Dear all,
> I want to calculate the formation energy of silicon using quantum espresso
> , can you tell me the procedure or things I have to learn .
> With thanks,
> Singaravelan T R
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users