Final Project: Si band structure using Quantum Espresso

The purpose of this project is to investigate the band structure of Silicon semiconductor using Quantum Espresso (QE) software. In the following sections I explain from an educational point of view the physics introduction, software required running steps, results and the relation with the lattice constant dependence on the band-gap.

The software is free and has very good documentation. It is installed on Tamnun server at Technion parallel computer and I will explain later how to run tasks directly from the command line with some parallel (multicores) options. PBS queuing system is not discussed in this project.

The project is based on different tutorials and presentations:

Ref 1: The Plane-Wave Pseudopotential Method

Ref 2: Electronic structure of solids: quantum espresso

Ref 3: Density functional theory in the solid state

Ref 4: PWSCF: first steps

Ref 5: Quantum Espresso website and forum

Go to the top