Archana Sharma

2 Questions 5 Answers 0 Followers

Questions related from Archana Sharma

Can anyone provide an insight to the continuously decreasing value of total energy in NVT AIMD simulations ?

I am studying the stability of a system using ab initio molecular dynamics simulation (as implemented in VASP) at temperature of 500 K in the NVT ensemble with 1 fs time step. I find that the...

02 February 2018 4,122 6 View

Why we use single k point for single atom bulk calculations ?

It is always adviced to perform single point calculations for optimization of a single bulk atom and also for optimization of molecules. Can anybody explain the reason behind it.

06 June 2016 7,269 0 View