[Pw_forum] System Relaxation Containing Charged_molcule

Abir Shadman abirshadman at gmail.com
Tue Jan 12 22:52:35 CET 2016

​Thanks Dr. Paulatto for your reply. However about my first question, I am
trying to relax a charged phosphate molecule (say doubly charged) over a
MoS2 Nanoribbon. They are attracted together by van der waals force as
reported in many papers. My question was how to do the bfgs relaxation
considering the charged molecule? I can simulate a, say neutral phosphoric
acid over the NR, but what I have to do incorporate the charge?

And about your reply to my second question, will tot_charge keyword
consider a sheet charge over neutral NR?

Thanks again. I look forward to hearing from you. It will be very helpful
from me to get responses from other QE users also.


On Tue, Jan 12, 2016 at 4:40 AM, Abir Shadman <abirshadman at gmail.com> wrote:

> Dear researchers,
> I have 2 questions:
> 1. I am trying to relax a charged phosphate molecule over a MoS2
> Nanoribbon and then do scf and bands calculation. I am informed of the such
> simulations for neutral multilayered TMDCs. That's why, I basically need to
> know how to incorporate these negative charges in simulation?
> 2. If I want to do bfgs,scf and bands simulation of a MoS2 NR with a sheet
> charge over it, will it be possible? How to consider sheet charge in QE?
> I am relatively new to QE. I have done some basic simulations in QE. If
> these types of questions with charged molecules are already answered, can
> anyone atleast provide me those links/sources?
> Thanks in advance.
> ​Best,
> Abir Shadman
> Dept. of EEE,BUET.

Abir Shadman
Dept. of EEE,BUET.

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