20 lines
841 B
Text
20 lines
841 B
Text
Phonopy is an open source package for phonon calculations at harmonic and
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quasi-harmonic levels.
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The following features of phonopy are highlighted:
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* Phonon band structure, phonon DOS and partial-DOS
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* Phonon thermal properties: Free energy, heat capacity (Cv), and entropy
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* Phonon group velocity
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* Thermal ellipsoids / Mean square displacements
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* Irreducible representations of normal modes
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* Dynamic structure factor for INS and IXS
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* Non-analytical-term correction: LO-TO splitting (Born effective charges and
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dielectric constant are required.)
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* Mode Gruneisen parameters
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* Quasi-harmonic approximation: Thermal expansion, heat capacity at constant
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pressure (Cp),
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* Interfaces to calculators: VASP, VASP DFPT, ABINIT, Quantu ESPRESSO, SIESTA,
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Elk, FHI-aims, WIEN2k, CRYSTAL
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* Python APIs
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WWW: https://phonopy.github.io/phonopy/
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