I guess this subject deserves an item in the "Frequently Asked Question" list. Short answer: no, there is no (simple) way to add an electron to a given atom. For a not-so-simple way, see this: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg26472.html
Paolo On Tue, Sep 18, 2018 at 7:01 AM, Yue-Wen Fang <yuewen.f...@gmail.com> wrote: > 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 <minoru.ot...@aist.go.jp> : > >> 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: minoru.ot...@aist.go.jp >> tel : +81-29-861-5202 >> ------------------------------------------------------------ >> -------------------------------------------- >> >> >> >> On 2018/09/06 20:32, "users on behalf of Andrey Chibisov" < >> users-boun...@lists.quantum-espresso.org on behalf of >> andreichibi...@yandex.ru> 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 >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > ------------------------------------------------------------ > ------------------------------------------------ > Yue-Wen FANG, PhD > Kyoto University, Japan > > > > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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