Dear Dominik Voigt: Thanks for your answer.
Regards El mié., 24 jun. 2020 a las 2:37, <[email protected]> escribió: > 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 > -- Felipe Toledo Carrasco Licenciado en Ciencias Químicas - Químico Concepción - Chile 2018
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