Quantum Espresso

Quantum Espresso is a free suite of code hacked together to do amazing electronic structure calculations. It is modular and versatile but is also frustratingly fragmented. I will log here very detailed instructions to run different components of the code. I will by no means try to be comprehensive, but try my best to make each section self-contained.

  1. Compilation
  2. Single Atom Calculation (Pseudopotential Generation)
  3. Basic DFT Calculation (pwscf)
  4. Supercell Construction
  5. Visualization of Orbitals
  6. Phonon Package
    1. Dynamical Matrix
    2. Band Structure
    3. Calculate zero-point-energy with harmonic phonons
    4. Calculate Tc within Eliashberg formalism
  7. Understand Fast Fourier Transform
  • Note: I am using espresso-5.3