[QE-users] Addition of an electron.

[Yue-Wen Fang]

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.otani at 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.otani at aist.go.jp
> tel : +81-29-861-5202
>
> --------------------------------------------------------------------------------------------------------
>
>
>
> 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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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD
Kyoto University, Japan
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