Thangavel Subramani

4 Questions 11 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 3,497 0 View

Band Structure shows linear lines in Quantum Espresso.Why?

Hello Everybody, I have done bandstructure calculation for 221MoS2 Monolayer. But it shows linear lines in the structure. How to rectify this?

30 June 2021 8,272 7 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 2,268 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 8,042 1 View