Tutorials
In this section, you can find tutorials demonstrating how to run the different functionalities of Phoebe.
We assume a basic familiarity with Quantum ESPRESSO (see tutorials on phonons on Quantum ESPRESSO’s website, and a working knowledge of Wannier90, although you should still be able to follow this tutorial.
- Electron-Phonon Averaged (EPA) Transport Tutorial
- Electron Wannier Transport Tutorial
- Synopsis
- Step 1: Patch Quantum ESPRESSO
- Step 2: Run pw.x
- Step 3: Phonons and electron-phonon coupling
- Step 4: Run q2r.x
- Step 5: Non-self-consistent run
- Step 6: Wannierization
- Step 7: QE to Phoebe conversion
- Step 8: Electronic Transport from Wannier interpolation
- Output
- Convergence Checklist
- Parallelization
- Phonon Transport Tutorial
- Synopsis
- Step 1: Phono3py Installation
- Step 2: Calculation of Force Constants
- Step 3: Construct Force Constant Matrices
- Step 4: Calculate Lattice Thermal Conductivity
- Output
- Convergence Checklist
- Parallelization and performance
- Tradeoff between speed and memory
- Low temperature thermal conductivity
- Calculation of Harmonic-Only Phonopy Dispersion
- Running Phoebe with different fc2/fc3 supercells
- Using Phonopy for fc2 and ShengBTE for fc3
- Anharmonic Force Constants with thirdorder.py
- Accelerated Lattice Thermal Conductivity Calculations using Machine Learning Force Fields
- Phonon (ph-el+ph-ph) Transport Tutorial
- Linewidths Along a Band Path
- Basic Band Structure and DoS