I used the 'Program PWSCF v.6.5Max' version of Quantum Espresso earlier. I was getting a band gap of 0.38 eV. I switched to 'program PWSCF v.7.3.1' but got band gap = 0.207 eV for the same pseudopotential and input file. It's a noticeable difference. Can you please help what I should do to understand this?

#quantum espresso

Quantum espresso

DFT

Simulation QE

More Gulshan Kumar's questions See All
Similar questions and discussions