Dear Dr. Cantele, thank you for your reply. I wanted to be sure of factor 2 in calculating the adhesion work and at the same time I was thinking of the same doubt you described. To be sure and remove this doubt, I will do a test even with just one interface in a vacuum and let's see if there is a difference. Thanks again! Best Regards,
Michele De Angelis PhD student, Dept. of Chemical Sciences and Technologies, Univesity of Rome Tor Vergata (Italy) ________________________________ Da: users <[email protected]> per conto di Giovanni Cantele <[email protected]> Inviato: mercoledì 22 ottobre 2025 14:32 A: Quantum ESPRESSO users Forum <[email protected]> Oggetto: Re: [QE-users] Adhesion Work Hi, I would say that you should divide by two, because you have two interfaces per unit cell. I'm just wondering what would happen for an "isolated" interface. In other words, what you are considering is actually a "superlattice" in that the A-B sequence is periodically repeated. Consecutive replicas are separated by only 2-3 A distance. How different would be the interface energy you compute after adding a, let's say, 10 Ang vacuum (in this case the interface energy should be computed without dividing by 2). In other words, I would compare the interface energy as computed from the A-B-A-B-A-B-..... superlattice [dividing by 2 as you said] with that computed from the A-B-10 Ang-A-B-10Ang-.....structure (10Ang = vacuum) [without dividing by 2]. Giovanni -- Prof. Giovanni Cantele Dipartimento di Fisica "Ettore Pancini" Universita' degli Studi di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele@unina Phone: +39 081 676910 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno mar 21 ott 2025 alle ore 14:07 michele de angelis <[email protected]<mailto:[email protected]>> ha scritto: Dear all, I built a periodic supercell (no vacuum along z) with ASE, containing YBCO and STO slabs with identical terminations (and identical vaccum) on top and bottom (symmetric slabs) along (001) direction. Furthermore, the lattice parameter of the substrate (for the lattice mismatch) was imposed on the interface area. After relaxing the structure, I perform an scf calculation to determine the energy of the interface (all details on the calculation are in the attached file). I compute energies E_A (slab A, symmetric), E_B (slab B, symmetric), and E_AB (full supercell ). Now, I want to determine the adhesion work for this interface (with these terminations). If you look at the structure of the supercell, in the attached input file that dispatches the interface, you only see one interface. The cell therefore contains two equivalent interfaces (A|B and B|A) by PBC. My question: to report the adhesion work per unit area for a *single* interface, should I use: W = (E_A + E_B - E_AB) / (2*A) (i.e. divide by 2 because there are two equivalent interfaces in the cell)? or not? Thank you in advance for your support. Best regards, Michele De Angelis PhD student, Dept. of Chemical Sciences and Technologies, Univesity of Rome Tor Vergata (Italy) _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
