[Pw_forum] System Relaxation Containing Charged_molcule

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Tue Jan 12 09:46:14 CET 2016

On Tuesday, January 12, 2016 04:40:01 AM Abir Shadman wrote:
> 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?

I do not understand this question

> 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?

You can use the tot_charge keyword to add or remove charge from the unit cell, 
please see the input format documentation (PW/Doc/INPUT_PW.html) for more 

kind regards

Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

More information about the users mailing list