Shruthi Nair

2 Questions 5 Answers 0 Followers

Questions related from Shruthi Nair

How to obtain converged energy during optimization with vasp?

I am working on DFT calculations on halide perovskites using VASP. My system consists of 56 atoms and is reported to possess monoclinic symmetry. I am performing k mesh optimization for this...

16 August 2019 7,609 4 View

Can total energy Vs k-mesh increase to higher values in DFT-VASP?

I am performing DFT calculations on halide perovskites using VASP code. I began my calculations on CsPbI3 where I took 6.2 Angstrom as lattice parameter and built the cubic structure in VESTA....

17 September 2018 9,388 6 View