[Pw_forum] System Relaxation Containing Charged_molcule

[Abir Shadman]

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.

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