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
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