README.md

phonon-dispersion-projections

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** 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