[Pw_forum] System Relaxation Containing Charged_molcule
abirshadman at gmail.com
Wed Jan 13 23:25:58 CET 2016
Thanks Oliviero Andreussi for your reply. Yes I also think that tot_charge
may not consider sheet charge over nano ribbon. However I may be wrong. I
will definitely check the new Environ module whether it fits my purpose or
Now I am simplifying my first question since I suppose many users didn't
understand my initial question. For example, I want to relax a charged
molecule say a doubly charged phosphate, not the neutral phosphoric acid.
What I have to do in order to incorporate the charge in my simulation.
And secondly apart from the Environ module, is there any module available
in QE which can include sheet charges?
As I have already said I am relatively new to QE. Any suggestion will be
helpful for me.
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.
> Abir Shadman
> Dept. of EEE,BUET.
Dept. of EEE,BUET.
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