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