Tutorials

The following tutorials explain the method of InterPhon usage.

• Preparation
  • Preparation before phonon calculations
  • Phonon formalism
• Phonon calculations: Pre-process
  • Overview
  • Pre-process execution
    • 1. Command line
    • 2. Python interpreter
• Phonon calculations: Post-process
  • Overview
  • Post-process execution
    • 1. Command line
    • 2. Python interpreter
• Option tags
  • Basic option tags
    • 1. ––option_file, –option
    • 2. ––dft_code, –dft
    • 3. ––displacement, –disp
    • 4. ––enlargement, –enlarge
    • 5. ––periodicity, –pbc
    • 6. ––unitcell, –c
    • 7. ––supercell, –sc
    • 8. –symmetry_off, -sym_off
  • Density of state (DOS) option tags
    • 1. ––density_of_state, –dos
    • 2. ––kpoint_dos, –kdos
    • 3. ––sigma, –sig
    • 4. ––number_dos, –ndos
    • 5. ––projection_atom_dos, –atom_dos
    • 6. ––projection_legend_dos, –legend_dos
    • 7. ––energy_limit, –elimit
    • 8. ––tdos_color_dos, –color_dos
    • 9. ––projection_option_dos, –option_dos
    • 10. ––image_orientation_dos, –orientation_dos
    • 11. ––legend_location_dos, –legend_loc_dos
  • Thermal property option tags
    • 1. ––thermal_property, –thermal
    • 2. ––temperature_minimum, –tmin
    • 3. ––temperature_maximum, –tmax
    • 4. ––temperature_step, –tstep
  • Band structure option tags
    • 1. ––phonon_band, –band
    • 2. ––kpoint_band, –kband
    • 3. ––kpoint_label_band, –k_label_band
    • 4. ––projection_atom_band, –atom_band
    • 5. ––total_color_band, –color_band
    • 6. ––projection_option_band, –option_band
    • 7. ––colorbar_label_band, –bar_label_band
    • 8. ––colorbar_location_band, –bar_loc_band
  • phonon mode option tags
    • 1. ––phonon_mode, –mode
    • 2. ––index_mode, –ind_mode
    • 3. ––k_point_mode, –kpt_mode
    • 4. ––displacement_mode, –disp_mode
    • 5. ––displacement_amplitude_mode, –disp_amp_mode
• Input files
  • DFT structure file
  • DFT force file
  • K-point file
• Output files
  • Outputs of Pre-process
    • pre_process.yaml (Pre-process record file)
  • Outputs of Post-process
    • 1. post_process.yaml (Post-process record file)
    • 2. dos.png along with total_dos.dat and projected_dos.dat
      • 2.1. OPTION_DOS = stack:
      • 2.2. OPTION_DOS = line:
      • 2.3. OPTION_DOS = plain:
    • 3. thermal_properties.png along with thermal_properties.dat
    • 4. band.png along with band.dat
      • 4.1. OPTION_BAND = projection:
      • 4.2. OPTION_BAND = plain:
    • 5. band_dos.png
    • 6. ASE Visualization of Trajectory along with XDATCAR