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This is an example of atomic Green's function solving for graphene's phonon transmission. Below are the detailed steps.

  1. Calculate harmonic force constant using phonopy. ----> FORCE_CONSTANTS
  2. Convert SPOSCAR files to lammps format (data file) and divide the system into five regions (left lead1, left lead0, scattering region, right lead0, right lead1) according to your system. ----> layer_map
  3. Run the script hm.py to obtain the interaction matrix.
  4. Run the script agf.py to obtain the phonon transmission.
  5. There are good reference links here. (https://github.com/brucefan1983/AGF-phonon-transport and https://github.com/araghukas/agf/tree/main/agf)
  6. Any discussion is welcomed. (email: [email protected])
  7. Warning! Warning! Warning! This is just an example of the phonon Green's function.