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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Subject: [QE-users] Addition of an electron.
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,
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 configuratio
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 ：
> Dear Andrey,
>
> I can only answer how the starting_charge(i) parameter works.
>
> If you want to calculate isolate
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 a
