[QE-users] Addition of an electron.

[Paolo Giannozzi]

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.fang at 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.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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>>
>>
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>
>
>
> --
> ------------------------------------------------------------
> ------------------------------------------------
> Yue-Wen FANG, PhD
> Kyoto University, Japan
>
>
>
>
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-- 
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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