On 20/08/2015 13:49, ZARA NBSH wrote: > Dear PWscf users, > > I would like to add (or remove) electron to my system > which is a layered semiconductor (ABA). > > Can I force the additional e (or h) to a specific layer or specific atom? >
Dear Zara, this would require constrained-DFT or penalty functionals. Even though these are not really implemented in PWSCF, you can force occopations on an atom following the instructions at http://theossrv1.epfl.ch/Main/OxidationStates Note that such procedure would make sense for an atom with localized orbitals - constraining an electron to a more general state would require you to build the projectors for that state. Please *sign* your postings. Please *sign* your postings. Please *sign* your postings. Best, nicola ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
