2020 Wannier tutorial “Virtual Edition”

Related resources
Virtual Machine	Quantum Mobile 20.03.1
python packages	aiida-core 1.1.0, aiida-quantumespresso 3.0.0a6 , aiida-wannier90 2.0.0, aiida-wannier90-workflows 1.0.1
codes	Quantum Espresso 6.5, Wannier90 3.1.0

Note

The credentials of the Quantum Mobile VM are the following: username: max, password: moritz. Also, when you start the VM, to make it more performant you might want to set 2 CPUs, and 2GB of RAM or more. If the machine becomes slow after a few hours of use, in VirtualBox 6 you can change the settings of the graphics controller to VMSVGA.

These are the hands-on materials from the 1-day AiiDA tutorial, part of the Wannier90 v3.0: new features and applications, that should have been held on March 25-27, 2020 in Oxford (UK) but was converted to a “Virtual Edition” (as discussed on the online page).

AiiDA-Wannier90 hands-on

Demo

• 1. Getting set up
  • 1.1. Start jupyter
  • 1.2. Additional useful notes
    • 1.2.1. Downloading files
    • 1.2.2. Troubleshooting
    • 1.2.3. Getting help
• 2. A first taste of AiiDA
  • 2.1. Importing a crystal structure from a file
  • 2.2. Running a job calculation
    • 2.2.1. Introduction and importing existing simulations
    • 2.2.2. Running Wannier90 with AiiDA
  • 2.3. Analyzing the outputs of a calculation
    • 2.3.1. Understanding the launcher script
      • 2.3.1.1. Choosing a structure
      • 2.3.1.2. Choosing the k-points
      • 2.3.1.3. Setting up input parameters
      • 2.3.1.4. Setting up the projections
      • 2.3.1.5. Setting up an (optional) list of k-points for the band plot
      • 2.3.1.6. Setting up the (optional) calculation settings
      • 2.3.1.7. Setting up all inputs in a builder
  • 2.4. From calculations to workflows
  • 2.5. How to continue from here
  • 2.6. Appendix: Get the primitive structure while preserving the provenance
    • 2.6.1. Getting the primitive structure
    • 2.6.2. Preserving the provenance
• 3. Automated high-throughput wannierisation
  • 3.1. Preparation
  • 3.2. Introduction
  • 3.3. Running the workflow
  • 3.4. Analyzing the outputs of the workflow
  • 3.5. Analyzing and comparing the band structure
  • 3.6. Analyzing the projectabilities
  • 3.7. Analyzing the provenance graph
  • 3.8. (Optional) Maximal localisation and SCDM
  • 3.9. (Optional) Browse your database with the REST API
  • 3.10. (Optional) More on AiiDA

In-depth tutorial

In this tutorial, no in-depth tutorial on AiiDA has been presented.

If you are interested, you can check the in-depth tutorial of the Xiamen 2019 tutorial or of the EPFL 2019 tutorial.