<div dir="ltr">I think it's not allowed to add an electron to a specific site in the current implementations of QE. <div>We can only add a background charge to the system through 'tot_charge'.</div><br><div class="gmail_quote"><div dir="ltr">大谷実 <<a href="mailto:minoru.otani@aist.go.jp">minoru.otani@aist.go.jp</a>> ：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Andrey,<br>
<br>
I can only answer how the starting_charge(i) parameter works.<br>
<br>
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. <br>
<br>
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. <br>
<br>
Besrt regards,<br>
Minoru<br>
<br>
--------------------------------------------------------------------------------------------------------<br>
Minoru Otani<br>
National Institute of Advanced Industrial Science and Technology,<br>
Research Centre for Computational Design of Advanced Functional Materials<br>
E-mail: <a href="mailto:minoru.otani@aist.go.jp" target="_blank">minoru.otani@aist.go.jp</a><br>
tel : +81-29-861-5202<br>
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<br>
<br>
<br>
On 2018/09/06 20:32, "users on behalf of Andrey Chibisov" <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a> on behalf of <a href="mailto:andreichibisov@yandex.ru" target="_blank">andreichibisov@yandex.ru</a>> wrote:<br>
<br>
<br>
Dear users,<br>
Can I add or remove an electron on a particular atom, not to the whole system (as with tot_charge parameter)? <br>
How does the starting_charge(i) parameter work?<br>
<br>
-- <br>
Best regards,<br>
Dr. Andrey Chibisov, Ph.D.<br>
Senior Researcher,<br>
Computational Centre<br>
<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">------------------------------------------------------------------------------------------------------------</div><div dir="ltr"><font face="georgia, serif">Yue-Wen FANG, PhD</font></div><div><font face="georgia, serif">Kyoto University, Japan</font></div><div dir="ltr"><div><div style="color:rgb(80,0,80);font-family:georgia,serif;font-size:12.8px"></div><div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div></div></div></div></div></div></div></div>