PyProcar
  • Installation
  • Developers
  • Contributors
  • How to cite
  • DFT Preparation
  • Tutorials
    • Generating a k-path
    • Repair
    • k-mesh generator
    • Band structure
    • Density of States
    • Bands Structure with Density of States
    • 2D spin-texture
    • 3D Fermi surface
    • Filtering data
    • Compare bands
    • Concatenating multiple calculations
    • Band unfolding
    • Band gap calculation
  • pyprocar API
PyProcar
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TutorialsΒΆ

The following set of tutorials explains the basic usage of PyProcar. Files required to run these calculations are available in the /examples directory in the github repo.

  • Generating a k-path
  • Repair
  • k-mesh generator
  • Band structure
    • 1. Plain band structure
    • 2. Spin projection
    • 3. Atom projection
    • 4. Orbital projection
    • Export plot as a matplotlib.pyplot object
    • Converting \(k\)-points from reduced to cartesian coordinates
    • Plotting band structures with a discontinuous \(k\)-path
  • Density of States
    • 1. mode='plain'
    • 2. mode='parametric'
    • 3. mode='parametric_line'
    • 4. mode='stack'
    • 5. mode='stack_species'
    • 6. mode='stack_orbitals'
  • Bands Structure with Density of States
    • Parameters
    • Modes and examples
      • 1. dos_mode='plain', bands_mode='plain'
      • 2. dos_mode='parametric', bands_mode='parametric'
      • 3. dos_mode='stack', bands_mode='plain'
  • 2D spin-texture
    • Translate and Rotate the 2D KPOINT mesh
    • Export plot as a matplotlib.pyplot object
  • 3D Fermi surface
    • 3D surfaces
    • Examples
      • 1. Plain Fermi surface
      • 2. Surface coloring based on properties from PROCAR
      • 3. Surface coloring based on properties obtained from an external file
  • Filtering data
    • To filter selected orbitals
    • To filter selected \(k\)-points
    • To filter selected spins
    • To filter selected atoms
  • Compare bands
  • Concatenating multiple calculations
  • Band unfolding
    • Export plot as a matplotlib.pyplot object
  • Band gap calculation
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