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. Best, On Tue, Jan 12, 2016 at 4:40 AM, Abir Shadman <[email protected]> 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. > > ᐧ > -- Abir Shadman Dept. of EEE,BUET. ᐧ
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
