Kshitij Srivastava

2 Questions 2 Answers 0 Followers

Questions related from Kshitij Srivastava

How should I calculate Van Hove correlation using data obtained from AIMD simulation using VASP?

Hi I'm trying to calculate the Van Hove correlation using Pymatgen, but I'm unable to get the Van Hove correlation plot. I am using files obtained from AIMD simulation using VASP. Please let me...

20 March 2024 8,593 0 View

How should I avoid negative phonon frequencies?

Hi I tried to perform phonon calculations. Here are the following INCAR parameters: ######### ALGO = n PREC = Accurate IALGO = 38 LREAL = .False. ENCUT = 550 ISMEAR = 0 SIGMA = 0.1 NELM =...

11 August 2023 8,242 2 View