You've activated the Fermi surface in-app guide.
In this guide, you will learn how to use the app to compute Fermi surface of Copper using Wannier interpolation as well as de Haas-van Alphen oscillations using the SKEAF code (see P. M. C Rourke and S. R. Julian, Comput. Phys. Commun. 189, 324-332, 2012).
Pre-requisite: This guide assumes that you already followed the Relaxation and electronic structure → Basic tutorial guide, or that you are already familiar with the app.
The guide also assumes that you followed the Wannier functions tutorial on Wannier functions, or that you are already familiar with the workflow for Wannier functions calculation in the app.
Click on Step 1: Select structure and follow the instructions to proceed.

Tasks

  1. Select the "Copper" example structure
  2. Click the Confirm to proceed

Tasks

  1. Select Structure as is - we skip optimizing the structure for this example
  2. Open Step 2.1 for further instructions

Tasks

  1. Select the Wannier functions
  2. Go to Step 2.2 for further instructions

Tasks

  1. Select the Fast protocol
  2. See further instructions in the Wannier functions panel

Tasks

  1. Tick Compute Fermi surface checkbox. Then you will be able to set the interpolation density, for the purpose of the tutorial, increase it to 0.06 Å-1. For actual simulations we recommend the default value of 0.04 Å-1)
  2. Tick Compute de Haas-van Alphen frequencies checkbox.
  3. Setup magnetic field rotation by specifying the azimuthal (φ) and polar (θ) angles for the start and the end of the rotation as well as the number of steps. for the tutorial, we will use the default values for the angles and reduce the number of steps to 45.
  4. Click Confirm to proceed

Tasks

  1. Keep the default resources (1 node/1 CPU per code)
  2. (Optional) customize the workflow label and description
  3. Click Submit to submit the workflow to the AiiDA engine

Tasks

  1. Switch to the Results panel for further instructions
  2. Click on the Wannier functions tab
  3. Click the Load results button once it becomes available
We can see that the Wannier-interpolated band structure (dashed red) reproduces well the DFT band structure (solid black) up to the Fermi level even at the Fast protocol. This ensures an accurate Fermi surface interpolation.
Here you can explore the angular dependence of the de Haas-van Alphen frequencies.
In the following section you can download desired files, such as the Fermi surface (in BXSF file format), the tight-binding Hamiltonian file or real-space Wannier function data.