Valerius Evan Ligasetiawan

4 Questions 9 Answers 0 Followers

Questions related from Valerius Evan Ligasetiawan

Does decreasing cutoff energy means faster convergence in scf calculation?

I am running the scf calculation but it takes too long, how can I make it faster while keeping accuracy?

22 August 2018 8,133 0 View

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 2,726 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 9,664 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 2,974 3 View