Skip to main content
Ctrl+K

AiiDA Vibroscopy

  • GitHub
Ctrl+K
  • Get started
  • Tutorials
    • Phonon band structure of Si
    • Dielectric properties of Si
    • Vibrational spectra of Si
    • Phonon and dielectric properties of AlAs
    • Infrared and Raman spectra using DFT+U+V
    • Clamped Pockels tensor of AlAs
  • Commands (CLI)

How-to guides

  • How-tos
    • Understand the input/builder structure
    • Post-process data
    • Protocols and overrides
    • How-to run workflows
      • DielectricWorkChain
      • NumericalDerivativesWorkChain
      • PhononWorkChain
      • HarmonicWorkChain
      • IRamanSpectraWorkChain
      • IntensitiesAverageWorkChain
  • Cite

Topic guides

  • Workflows
    • DielectricWorkChain
    • NumericalDerivativesWorkChain
    • PhononWorkChain
    • HarmonicWorkChain
    • IRamanSpectraWorkChain
    • IntensitiesAverageWorkChain
  • Formulation
  • On protocols and overrides
  • Conventions

Reference

  • Python API
  • .md

How-tos

How-tos#

Important

The following how-to guides assume that you are familiar with the basics of AiiDA and aiida-quantumespresso, such as creating data and running processes, as well as at least be able to run PwBaseWorkChain and PwRelaxWorkChain.

  • Understand the input/builder structure
  • Post-process data
    • Powder spectra
    • Single crystal polarized spectra
    • IR/Raman active modes
    • Clamped Pockels tensor
  • Protocols and overrides
    • General usage
    • Overrides (beginner)
    • Overrides (advanced)
    • Automated inputs for insulators, metals, and magnetism
  • How-to run workflows
    • DielectricWorkChain
    • NumericalDerivativesWorkChain
    • PhononWorkChain
    • HarmonicWorkChain
    • IRamanSpectraWorkChain
    • IntensitiesAverageWorkChain

previous

Commands (CLI)

next

Understand the input/builder structure

© Copyright 2023-2026, University of Bremen, Germany, U Bremen Excellence Chair. Paul Scherrer Institut, Switzerland, Laboratory of Materials Simulations. ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE, Switzerland, Laboratory of Theory and Simulation of Materials (THEOS)..