CRYSTALClear

Contents

  • Introduction
  • Installation
    • Installing via Pypi
    • Installing from GitHub Source Code
    • Verification
  • Usage
  • Example Notebooks
    • Elastic Properties: A Quick Overview
      • Young Modulus
      • Linear Compressibility
      • Shear Modulus
      • Poisson Ratio
      • Comparison Between Plots
  • Docs
    • CRYSTALClear.adsorb
      • sub_ads_indices()
    • CRYSTALClear.calculate
      • cry_ads_energy()
      • cry_shrink()
    • CRYSTALClear.convert
      • cry_ase2gui()
      • cry_bands2pmg()
      • cry_gui2ase()
      • cry_gui2cif()
      • cry_gui2pmg()
      • cry_gui2xyz()
      • cry_out2ase()
      • cry_out2cif()
      • cry_out2pmg()
      • cry_out2xyz()
      • cry_pmg2gui()
    • CRYSTALClear.crystal_io
      • Crystal_input
      • Crystal_output
      • Properties_input
      • Properties_output
      • Crystal_gui
      • Crystal_density
      • cry_combine_density()
      • write_cry_density()
      • External_unit
    • CRYSTALClear.execute
      • set_runcry_path()
      • set_runprop_path()
      • runcry()
      • runprop()
    • CRYSTALClear.flatmaps
      • ElectricChargeDensity
      • OrbitalMagnetizationField
      • ChargeCurrentField
      • SpinCurrentField
    • CRYSTALClear.geometry
      • rotate_lattice()
      • refine_geometry()
      • get_pcel()
      • get_scel()
      • get_sg_symmops()
      • Miller_norm()
    • CRYSTALClear.plot
      • plot_dens_ECHG()
      • plot_vecfield2D_m()
      • plot_vecfield2D_j()
      • plot_vecfield2D_J()
      • plot_phonon_band()
      • plot_electron_band()
      • plot_electron_dos()
      • plot_phonon_dos()
      • plot_electron_banddos()
      • plot_phonon_banddos()
      • plot_cry_contour()
      • plot_cry_contour_differences()
      • plot_cry_xrd()
      • plot_cry_rholine()
      • plot_cry_lapl_profile()
      • plot_cry_density_profile()
      • plot_cry_seebeck_potential()
      • plot_cry_seebeck_carrier()
      • plot_cry_multiseebeck()
      • plot_cry_sigma_potential()
      • plot_cry_sigma_carrier()
      • plot_cry_multisigma()
      • plot_cry_powerfactor_potential()
      • plot_cry_powerfactor_carrier()
      • plot_cry_zt()
      • plot_cry_young()
      • plot_cry_comp()
      • plot_cry_shear()
      • plot_cry_poisson()
      • plot_cry_ela()
      • plot_cry_irspec()
      • plot_cry_ramspec()
      • plot_cry_spec()
      • plot_cry_spec_multi()
      • plot_cry_anscan()
    • CRYSTALClear.thermodynamics
      • Mode
      • Harmonic
      • Quasi_harmonic
      • Phonopy
      • Output
    • CRYSTALClear.unit_test
      • crystal_input_test()
      • crystal_output_test()
      • convert_test()
      • test_all()
    • CRYSTALClear.units
      • H_to_eV()
      • eV_to_H()
      • H_to_kjmol()
      • kjmol_to_H()
      • au_to_angstrom()
      • angstrom_to_au()
      • cm_to_thz()
      • thz_to_cm()
      • hartree_to_thz()
      • thz_to_hartree()
      • amu_to_me()
      • me_to_amu()
  • How to Cite CRYSTALClear
    • Reference
CRYSTALClear
  • Example Notebooks
  • Edit on GitHub

\(\newcommand{\AA}{\text{Å}}\)

Example Notebooks

Contents:

  • Elastic Properties: A Quick Overview
    • Young Modulus
    • Linear Compressibility
    • Shear Modulus
    • Poisson Ratio
    • Comparison Between Plots
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