Contents

1. Introduction

   • Overview
   • What is DFT
   • What is QE

2. Productivity tools

   • Ubuntu command
   • JupyterLab
   • Install QE and JupyterLab on Ubuntu

3. Hands-on tutorials of QE I: Basics parameters

   • Total energy and self‐consistent field calculations
   • Plane‐wave cut‐off energy
   • k‐points for Brillouin‐zone integration
   • Optimizing structure

4. Hands-on tutorials of QE II: Electronic & Phonon

   • Energy band-structure calculation
   • Electronic density of states
   • Phonon calculation
   • Phonon density of states

5. Hands-on tutorials of QE III: Wannier90 & Optic

   • Wannier90 for graphene
   • Optical properties
   • Raman calculations

6. Hands-on tutorials of QE IV: Input generator

   • How to make vc-relax from a CIF file
   • Energy band structure
   • Phonon calculation