Valerius Evan Ligasetiawan

3 Questions 9 Answers 0 Followers

Questions related from Valerius Evan Ligasetiawan

Why does some atom configuration in a system converge easier in scf while others don't?

I am doing graphene flake simulation. It has been a puzzle to me of why some atom configuration converge easier than the others, while it is only have 1 atom difference. For instance, 15 and 16...

04 August 2018 2,697 13 View

If I vary cutoff radii for pseudopotential, how do I know that the pseudopotential is optimized for a certain system I need?

I am doing a graphene flake system and I am using Quantum ESPRESSO. And I must do some set of simulation variation. I was asked to find a stable configuration of graphene flake system (probably...

24 July 2018 9,636 2 View

Will anyone kindly give me an explanation on what kind of input should I include to give edge effect in Quantum ESPRESSO calculation?

I recently started to do simulation with QE, and I have gone through all browsing and other things. There are some ideas that I'm not sure about. Right now, I wanted to do simulation of edge...

07 April 2018 2,944 3 View