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Phono3py v.3.7.0
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Installation
Workflow
Examples
Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
VASP & phono3py calculation
Quantum ESPRESSO (pw) & phono3py calculation
CRYSTAL & phono3py calculation
TURBOMOLE & phono3py calculation
Command options / Setting tags
Input / Output files
How to read the results stored in hdf5 files
Auxiliary tools
Direct solution of linearized phonon Boltzmann equation
Solution of the Wigner transport equation
Workload distribution
Force constants calculation with random displacements of atoms
Force constants calculation using pypolymlp (machine learning potential)
Force constants calculation with cutoff pair-distance
External tools
Phono3py API
phono3py-load command
Tips
How to cite phono3py
References
Change Log
Index