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phonon-dispersion-projections's Introduction

phonon-dispersion-projections

** work in progress **

  • plotting eigendisplacements of individual atoms onto a phonon dispersion
GaAs

ZnO

TODO + IDEAS
  • multiprocess? larger systems are quite intensive but could just be memory issues...
  • identify different sites and plot those, i.e. Octahedral vs Tetrahedral?
  • plotting rotations vs displacements of polyhedra?
Example Calculation Details
  • GaAs - VASP, PBEsol, Phonopy Finite Differences (4x4x4 supercell), ENCUT 400eV, KPOINTS = 8x8x8
  • ZnO - VASP, PBEsol, DFPT, ENCUT = 500eV, KPOINTS = 8x8x4

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