aimstools
latest

Introduction:

  • Tools for FHI-aims - aimstools
  • FHI-aims python environment
    • How to set up an FHI-aims environment
    • Compiling a local version of FHI-aims
    • Interface to BoltzTraP2

Command-line tools:

  • Preparing FHI-aims calculations
  • Automated Workflows
  • Visualizing Results

Workflows:

  • Converging the k-point density
  • Geometry Optimizations

Examples:

  • Structure Analysis
  • Plotting Band Structures
  • Plotting DOS Projections
  • Plotting Mulliken-Projected Band Structures
  • Plotting Phonons
  • Absorption spectra via the linear macroscopic dielectric function

Modules

  • Structuretools
  • Preparation
  • Postprocessing
  • Bandstructures
  • Density of States
  • Phonons
  • Dielectric Function
  • Workflows
aimstools
  • Docs »
  • FHI-aims python environment
  • Edit on GitHub

FHI-aims python environmentΒΆ

  • How to set up an FHI-aims environment
    • Install a python package management system
    • Create a virtual environment
    • Install aimstools
    • Install FHI-vibes
    • Optional configurations
    • Setting up an X server in the Windows Subsystem for Linux 2 (WSL 2)
  • Compiling a local version of FHI-aims
    • Prerequisites
    • Step-by-Step-Guide
  • Interface to BoltzTraP2
Next Previous

© Copyright 2019, Roman Kempt Revision b9e2c4fb.

Built with Sphinx using a theme provided by Read the Docs.