Skip to main content

Density functional theory using Quantum Espresso - CBPF Python Camp

This tutorial will help you to get started with density functional theory (DFT) calculations. You will find numerous other resources and references cited through this material.

The quantum espresso input files, jupyter notebooks (containing python code for visualizations), and other source files related to this tutorial can be found on GitHub: coteo-cbpf/Quantum-Espresso-tutorial.

Filename conventions​

Mostly, we follow this pattern for the filenames, but you can choose whatever works best for you. Note that all example files in this tutorial does not follow this convention yet.

{program}.{calculation}.{system}.{in, out}
{program}.{calculation}.{system_description}.{in, out}
{pw, pp, ...}.{scf, bands, ...}.{silicon, al_slab}.{in, out}

Example: pw.bands.silicon.in → input file for the bands calculation using PWscf program for silicon.

Unit conversions​

  • 1 Bohr = 0.529177249 Å
  • 1 Rydberg (Ry) = 13.6056981 eV.

Angstrom to Bohr converter: lattice constants are often provided in angstrom, you can use following utility to convert to Bohr.

 Å = 1.8897259886 Bohr.