I think it's not allowed to add an electron to a specific site in the current implementations of QE. We can only add a background charge to the system through 'tot_charge'.
大谷実 <[email protected]> ： > Dear Andrey, > > I can only answer how the starting_charge(i) parameter works. > > If you want to calculate isolated NaCl pair in some case, you can start a > SCF calculation with ionized Na and Cl atoms by setting > starting_charge(i=Na)=1.0 and starting_charge(i=Cl)=-1.0. This initial > charge configuration might accelerate the SCF convergence. > > Please remember that starting_charge parameter just changes the "initial" > charge on certain atom. It is not a constraint for a population of an atom > during a SCF calculation. This parameter is atomic charge version of > starting_magnetization which changes the "initial" spin polarization on > certain atom. > > Besrt regards, > Minoru > > > -------------------------------------------------------------------------------------------------------- > Minoru Otani > National Institute of Advanced Industrial Science and Technology, > Research Centre for Computational Design of Advanced Functional Materials > E-mail: [email protected] > tel : +81-29-861-5202 > > -------------------------------------------------------------------------------------------------------- > > > > On 2018/09/06 20:32, "users on behalf of Andrey Chibisov" < > [email protected] on behalf of > [email protected]> wrote: > > > Dear users, > Can I add or remove an electron on a particular atom, not to the whole > system (as with tot_charge parameter)? > How does the starting_charge(i) parameter work? > > -- > Best regards, > Dr. Andrey Chibisov, Ph.D. > Senior Researcher, > Computational Centre > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD Kyoto University, Japan
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
