Dennis Boakye

3 Questions 3 Answers 0 Followers

Questions related from Dennis Boakye

What is best way to get lowest adsorption site at subsurface of high entropy alloys?

I am currently studying diffusion of oxygen in high entropy alloys. I want to calculate the activation energy from an adsorption site on the surface to the subsurface. I placed the oxygen atom...

27 March 2024 3,297 0 View

Why is it that when I open a structure and I select atoms in Vesta it crashes immediately?

I am trying to work on a structure in Vesta. But after opening, it crashes when I select atoms to delete. Any help would be deeply appreciated

08 March 2023 5,832 4 View

How to calculate the Helmholtz vibrational energy from VASP output

Hello! I would like to calculate the Vibrational energy of adsorbed molecules on a surface. I am done with the phonon calculations using VASP. How do I extract the energy from the output file. A...

01 January 1970 8,428 0 View