Sean Nations

4 Questions 1 Answers 0 Followers

Questions related from Sean Nations

Why do so many computational chemistry packages use vasprun.xml for energies rather than OSZICAR or even OUTCAR?

I've been having trouble with a specific library and have been considering just writing something myself as the calculation isn't so complicated (just getting the energy as a function of a...

01 June 2023 2,462 1 View

What is the cause for potential oscillations in the middle of the vacuum slab of DFT calculations?

Hello, I've been generating vacuum potentials for a few work function calculations using VASP and p4vasp (20-30 angstrom slabs). I expected to see a rapid increase in average potential from the...

27 December 2021 6,077 3 View

How to interpret PhonoPy outputs?

Hello all, I'm attempting to use PhonoPy to analyze temperature-dependence of the phase diagram of a perovskite. Using VASP, I optimized the unit cell as recommended to high accuracy with little...

01 September 2021 1,580 1 View

How to best model adsorption onto quantum dots with DFT?

First, I'm using VASP. It's known that surface defects can degrade desirable properties of some quantum dots. There's a molecule which is suspected to regenerate the dots by interacting with the...

14 January 2021 3,199 4 View