[Pw_forum] Binding Energy

Giovanni Cantele giovanni.cantele at spin.cnr.it
Tue Jan 26 10:01:33 CET 2016

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.).


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 <mohssmpi at gmail.com> 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
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


Giovanni Cantele, PhD
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: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160126/59ca8477/attachment.html>

More information about the users mailing list