Dear Felipe, you can try to calculate Lowdin charges with projwfc.x and see how the Lowdin partition reacts to changes in your system (or you calculate Bader charges).
These older Forum discussions may help: https://lists.quantum-espresso.org/pipermail/users/2016-February/034594.html https://lists.quantum-espresso.org/pipermail/users/2013-June/027414.html Also to further confirm charge transfer you can calculate electron density differences between your slab+molecule system and the stand alone components with pp.x. Best Regards Dominik Voigt Dominik Voigt PhD Student University of Applied Sciences Münster Department of Physical Chemistry > Dear Quantum Espresso community: > > I am a new QE user. > > For an adsorption study: How can the charge transfer between a > substrate and surface be calculated? > > Please, I will be grateful if you help me with this, > Regards, > > -- > _______________________________________________ > 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
