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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
