Tutorials

These tutorials demonstrate how to utilize core features of pyEPFD.

• An isolated CO2 molecule
  • Cartesian Phonon Calculation
    • 1.1.1 Cartesian Phonon Calculation: Displacing the Atoms
    • 1.1.2 Preparing Qbox Input Files from the XYZ file with Displaced Coordinates
    • 1.1.3 Post-processing Qbox Outputs to compute dynamical matrix.
  • Normal-Mode Phonon Calculation
    • 1.2.1 Phonon Calculation: Displacing the Atoms along Normal Modes.
    • 2.2 Preparing Qbox Input Files from the XYZ file with Displaced Coordinates
    • 1.2.3 Post-processing Qbox Outputs to compute dynamical matrix.
  • EPCEs and ZPR Calculation using Frozen-Phonon
    • 1.4.1 EPCE and ZPR using FP: Preparing the input files
    • 1.4.2 EPCE and ZPR using FP: Post-processing the inputs.
  • Stochastic Method
    • 4.1 Stochastic Calculation of Band Gap Renormalization.
  • Trajectory Analysis
    • 1.5 Analysizing a Monte Carlo or Molecular Dynamics Trajectory.
    • 1.5.1. Vibrational Density along Normal Mode
    • 1.5.2. Calculation of Anharmonic Measure