[Pw_forum] Binding Energy

[Giovanni Cantele]

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 <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.
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-- 

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: 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

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