Qauntum ESPRESSO

Here are the collection of WorkGraphs for Quantum ESPRESSO.

Requirements

To run this tutorial, you need to install aiida-quantumespresso and aiida-pseudo. Open a terminal and run:

pip install aiida-quantumespresso aiida-pseudo
aiida-pseudo install sssp -x PBEsol

Contents:

• Equation of state (EOS)
• Bands Structure
• Projected density of states (PDOS)
• X-ray photoelectron spectroscopy (XPS)
• Bader Charge
• Wannier90
• Modules