The binding energy of a system where components A and B bind together is defined as
E_binding(A,B) = E_tot(A+B) - E_tot(A) - E_tot(B) where E_tot(A+B), E_tot(A) and E_tot(B) are the total energies of the bound system A+B, component A and component B as obtained from three different total energy calculations. Warning: the three calculations must be done at the same level of convergence (same ecutwfc, ecutrho, etc.). Giovanni PS People writing to this forum are usually kindly requested to add an affiliation to their messages > On 26 Jan 2016, at 01:16, Mohssine El Bachra <[email protected]> wrote: > > Dear QE Users, > > I want to calculate the binding energy, but I have no idea how to get or > calculate it from my output. > Thanks a lot for your patiency in advance. > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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