[QE-users] Addition of an electron.

[大谷実]

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

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Minoru Otani
National Institute of Advanced Industrial Science and Technology,
Research Centre for Computational Design of Advanced Functional Materials
E-mail: minoru.otani at aist.go.jp
tel : +81-29-861-5202
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On 2018/09/06 20:32, "users on behalf of Andrey Chibisov" <users-bounces at lists.quantum-espresso.org on behalf of andreichibisov at 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
    
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