Dear all: we know that it is possible to study charged supercell ( supercell + charged defect or impurities) using espresso (pw) by fixing the cell (supercell) total charge, but i would ask if it is possible using pw to fixing the supercell charge or the defect charge in a given position, for example i would test the ZnS supercell which contain oxygen as impurity and i would test the positive charge (o+) or the (o-) by fixing the position of charge in the Oxygen atomic position .
- [Pw_forum] about charged defects in supercell calculation... patriot pershing
- [Pw_forum] about charged defects in supercell calcul... Paolo Giannozzi
