ASE2SPRKKR

Contents

  • How to use the package
  • More about the package installation
  • Philosophy of the package (for developers)
  • Changelog
  • Hastily written ASE2SPRKKR slides
  • Examples

Links

  • ASE2SPRKKR homepage
  • ASE - atomic simulation environment
  • SPR-KKR
  • GitHub repository
  • PyPI package
  • SPR-KKR manual

Class documentation

  • ase2sprkkr
    • bindings
    • version
    • config
    • sprkkr
    • tools
    • input_parameters
    • outputs
    • potentials
    • physics
    • ase
    • asr
    • visualise
    • output_files
    • common
    • examples
      • A1_Fe_scf_simple
      • A2_Fe_scf_input_modifications
      • A3_Fe_dos
      • A4_CPA_Example
      • A5_Al_EOS
      • A6_Cu_MSSPEC
      • A7_SrTiO3_MSSPEC
      • A8_ARPES_and_plotting
ASE2SPRKKR
  • ase2sprkkr
  • examples
  • View page source

examples

Full name: ase2sprkkr.examples

Description

Examples of the usage of ase2sprkkr. See the sumodules of the package.

Modules

ase2sprkkr.examples.A1_Fe_scf_simple

ase2sprkkr.examples.A2_Fe_scf_input_modifications

ase2sprkkr.examples.A3_Fe_dos

ase2sprkkr.examples.A4_CPA_Example

ase2sprkkr.examples.A5_Al_EOS

ase2sprkkr.examples.A6_Cu_MSSPEC

ase2sprkkr.examples.A7_SrTiO3_MSSPEC

ase2sprkkr.examples.A8_ARPES_and_plotting

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© Copyright 2021, Matyáš Novák & Jano Minár.

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