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PyProcar Docs: v6.5.0
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PyProcar Docs: v6.5.0
  • Getting started
    • Installation
    • Authors & Citation
    • Why PyProcar?
  • User Guide
    • Atomic Projections
    • Band structure
    • Concatenating multiple calculations
    • Compare bands
    • Density of States
    • ElectronicBandStructure
    • 2D spin-texture
    • 3D Fermi surface
    • Filtering data
    • K Path
    • Repair
    • Structure
    • Band unfolding
  • DFT Prep
    • Quantum Espresso Preparation
    • VASP Preparation
    • Abinit Perperation
    • DFTB+ Preparation
    • Elk Perperation
    • Siesta Perperation
    • Lobster Perperation
  • PyProcar Examples
    • Getting Started: PyProcar’s bandsplot Function
    • Dealing with Spin in PyProcar bandsplot
    • Compare Bands
    • Band Unfolding Tutorial
    • Automated Band Structure Analysis (Autobands) Tutorial
    • Tutorial: Inverse Participation Ratio (IPR) Analysis
    • Tutorial: Plotting Atomic Energy Levels
    • Tutorial: 2D Band Structure Visualization
    • Getting Started: PyProcar’s dosplot Function
    • Dealing with Spin in PyProcar dosplot
    • Comparing DOS with PyProcar
    • Getting Started: PyProcar’s fermi2D Function
    • Dealing with Spin in PyProcar fermi2D
    • Rashba Spin Splitting
    • Getting Started: PyProcar’s Fermi Surface 3D Visualization
    • Dealing with Spin in Fermi Surface 3D Visualization
    • De Haas-van Alphen Frequencies from Fermi Surfaces
  • API Reference
    • Configuration Files
      • Band Structure Configuration API
      • band structure 2d plotting Options
      • dos plotting Options
      • unfold plotting Options
      • Fermi Surface 3D Configuration API
      • fermi surface 2d plotting Options
    • Core API
      • BrillouinZone
        • pyprocar.core.BrillouinZone
          • __init__
          • wigner_seitz
          • centers
          • faces_array
      • DensityOfStates
        • pyprocar.core.DensityOfStates
          • __init__
          • coupled_to_uncoupled_basis
          • dos_sum
          • get_current_basis
          • load
          • normalize_dos
          • save
          • is_non_collinear
          • n_dos
          • n_energies
          • n_spins
      • ElectronicBandStructure
        • pyprocar.core.ElectronicBandStructure
          • __init__
          • array_to_mesh
          • calculate_avg_inv_effective_mass
          • calculate_nd_scalar_derivatives
          • calculate_nd_scalar_integral
          • cartesian_to_reduced
          • ebs_ipr
          • ebs_ipr_atom
          • ebs_sum
          • expand_kpoints_to_supercell
          • expand_kpoints_to_supercell_by_axes
          • fix_collinear_spin
          • general_rotation
          • ibz2fbz
          • interpolate
          • load
          • mesh_to_array
          • mirror_x
          • plot_kpoints
          • ravel_array
          • reduce_bands_near_fermi
          • reduce_kpoints_to_plane
          • reduced_to_cartesian
          • rot_symmetry_z
          • save
          • shift_fermi_energy
          • translate
          • unfold
          • update_weights
          • avg_inv_effective_mass
          • avg_inv_effective_mass_mesh
          • bands
          • bands_gradient
          • bands_gradient_mesh
          • bands_hessian
          • bands_hessian_mesh
          • bands_integral
          • bands_mesh
          • efermi
          • fermi_speed
          • fermi_speed_mesh
          • fermi_velocity
          • fermi_velocity_mesh
          • inv_reciprocal_lattice
          • is_non_collinear
          • kpath
          • kpoints
          • kpoints_cartesian
          • kpoints_cartesian_mesh
          • kpoints_mesh
          • kx_map
          • ky_map
          • kz_map
          • n_kx
          • n_ky
          • n_kz
          • natoms
          • nbands
          • nkpoints
          • norbitals
          • nprincipals
          • nspins
          • projected
          • projected_mesh
          • projected_phase
          • projected_phase_mesh
          • reciprocal_lattice
          • spin_channels
          • weights
          • weights_mesh
      • FermiSurface
        • pyprocar.core.FermiSurface
          • __init__
          • add_axes_labels
          • add_legend
          • find_energy
          • plot
          • savefig
          • show
          • spin_texture
      • FermiSurface3D
        • pyprocar.core.FermiSurface3D
          • __init__
          • extend_surface
          • is_empty_mesh
          • project_atomic_projections
          • project_avg_inv_effective_mass
          • project_fermi_speed
          • project_fermi_velocity
          • project_spin_texture_atomic_projections
      • Isosurface
        • pyprocar.core.Isosurface
          • __init__
          • dxyz
          • nX
          • nY
          • nZ
          • surface_boundaries
      • KPath
        • pyprocar.core.KPath
          • __init__
          • get_kpoints_transformed
          • get_optimized_kpoints_transformed
          • write_to_file
          • kdistances
          • nsegments
          • tick_names
          • tick_positions
      • Structure
        • pyprocar.core.Structure
          • __init__
          • get_space_group_international
          • get_space_group_number
          • get_spglib_symmetry_dataset
          • get_wyckoff_positions
          • is_point_inside
          • load
          • plot_cell_convex_hull
          • save
          • supercell
          • transform
          • a
          • alpha
          • atomic_numbers
          • b
          • beta
          • c
          • cell_convex_hull
          • density
          • gamma
          • lattice_corners
          • masses
          • natoms
          • nspecies
          • reciprocal_lattice
          • species
          • volume
      • Surface
        • pyprocar.core.Surface
          • __init__
          • export
          • set_color_with_cmap
          • set_scalars
          • set_vectors
          • centers
          • faces_array
    • IO API
      • AbinitParser
        • pyprocar.io.abinit.AbinitProcar
          • __init__
        • pyprocar.io.abinit.AbinitOutput
          • __init__
        • pyprocar.io.abinit.AbinitKpoints
        • pyprocar.io.abinit.AbinitDOSParser
          • __init__
        • pyprocar.io.abinit.AbinitParser
          • __init__
          • dos
          • ebs
          • structure
          • version
          • version_tuple
      • BxsfParser
        • pyprocar.io.bxsf.BxsfParser
          • __init__
          • parse_bxsf
      • LobsterParser
        • pyprocar.io.lobster.LobsterParser
          • __init__
          • dos_parametric
          • parse_structure
          • dos
          • dos_projected
          • dos_to_dict
          • dos_total
          • final_structure
          • initial_structure
          • species
          • structure
          • structures
      • QEParser
        • pyprocar.io.qe.QEParser
          • __init__
          • kpoints_cart
          • final_structure
          • initial_structure
          • species
          • structure
          • structures
      • SiestaParser
        • pyprocar.io.siesta.SiestaParser
          • __init__
      • VaspParser
        • pyprocar.io.vasp.Outcar
          • __init__
          • get_symmetry_operations
          • to_dict
          • efermi
          • reciprocal_lattice
          • rotations
          • version
          • version_tuple
        • pyprocar.io.vasp.Poscar
          • __init__
        • pyprocar.io.vasp.Procar
          • __init__
          • kpoints_reduced
          • labels
          • orbital_names
          • orbital_names_old
          • orbital_names_short
        • pyprocar.io.vasp.Kpoints
          • __init__
        • pyprocar.io.vasp.VaspXML
          • __init__
          • conv
          • get_general
          • get_params
          • get_scstep
          • get_set
          • get_structure
          • get_varray
          • text_to_bool
          • bands
          • bands_projected
          • colinear_spins_dict
          • convergence
          • convergence_electronic
          • convergence_ionic
          • dos
          • dos_projected
          • dos_to_dict
          • dos_total
          • energies
          • energy
          • fermi
          • final_structure
          • forces
          • has_dos
          • incar
          • initial_structure
          • is_finished
          • is_noncolinear
          • iteration_data
          • kpoints
          • kpoints_list
          • last_energy
          • non_colinear_spins_dict
          • potcar_info
          • species
          • spins_dict
          • structure
          • structures
          • vasp_parameters
        • pyprocar.io.vasp.VaspParser
          • __init__
          • dos
          • ebs
          • structure
          • version
          • version_tuple
    • Plotter API
      • EBSPlot
        • pyprocar.plotter.EBSPlot
          • __init__
          • draw_fermi
          • export_data
          • grid
          • legend
          • plot_atomic_levels
          • plot_bands
          • plot_parameteric
          • plot_parameteric_overlay
          • plot_scatter
          • save
          • set_colorbar_title
          • set_title
          • set_xlabel
          • set_xlim
          • set_xticks
          • set_ylabel
          • set_ylim
          • set_yticks
          • show
      • DosPlot
        • pyprocar.plotter.DOSPlot
          • __init__
          • draw_baseline
          • draw_fermi
          • export_data
          • grid
          • legend
          • plot_dos
          • plot_parametric
          • plot_parametric_line
          • plot_stack
          • plot_stack_orbitals
          • plot_stack_species
          • save
          • set_xlabel
          • set_xlim
          • set_xticks
          • set_ylabel
          • set_ylim
          • set_yticks
          • show
          • update_config
      • ProcarPlot
        • pyprocar.plotter.ProcarPlot
          • __init__
          • atomicPlot
          • parametricPlot
          • plotBands
          • scatterPlot
    • Scripts API
      • bandgap
        • bandgap
      • bandsplot
        • bandsplot
      • bandsdosplot
        • bandsdosplot
      • cat
        • cat
      • dosplot
        • dosplot
      • fermi2D
        • fermi2D
      • FermiHandler
        • pyprocar.scripts.FermiHandler
          • __init__
          • create_isovalue_gif
          • plot_fermi_cross_section
          • plot_fermi_cross_section_box_widget
          • plot_fermi_isoslider
          • plot_fermi_surface
          • print_default_settings
      • generate2dkmesh
        • generate2dkmesh
      • kpath
        • kpath
      • reapir
        • repair
    • PyPoscar API
      • Poscar
        • pyprocar.pyposcar.Poscar
          • __init__
          • add
          • load_from_data
          • parse
          • remove
          • sort
          • write
          • xyz
      • poscarUtils
        • pyprocar.pyposcar.poscar_modify
          • __init__
          • add
          • change_elements
          • pos_multiply
          • pos_sum
          • remove
          • scale_lattice
          • shift
          • write
        • pyprocar.pyposcar.poscar_supercell
          • __init__
          • supercell
          • write
        • poscarDiff
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ElectronicBandStructure¶

The pyprocar.core.ElectronicBandStructure class is used to store and manipulate electronic band structure information. Electronic band structures expects kpoints, band values, fermi energy, projections, phase projections, kpath, weights, and reciprocal lattice.

See ElectronicBandStructure for further details.

pyprocar.core.ElectronicBandStructure(...[, ...])

This object stores electronic band structure informomration.

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