Thangavel Subramani

3 Questions 9 Answers 0 Followers

Questions related from Thangavel Subramani

NEB Calculation Using Quantum Espresso?

Hello Eveyone, I am new to NEB(Nudged Elastic Band) calculation.Can anyone help me to understand and what is needed to do NEB calculation for MoS2.

09 January 2022 3,452 0 View

How to proceed Quantum Espresso calculation in a correct way?

Hello Everyone, I am a very beginner to Quantum Espresso. I create input file using Cif2QE (Qetoolkit) for 2H MoS2 monolayer supercell (221). First, I have done ‘scf’ calculation to converge the...

14 June 2021 2,211 13 View

How to Choose Cutoff Energy and k sampling points in unit cell and supercell in CASTEP Academic Version?

Hello Everyone, I am a beginner to DFT calculation using CASTEP Academic Version. I don't know how to choose cutoff energy and k points to unit cell, 221...

28 May 2021 7,990 1 View