Phonon
The Phonon module computes temperature- dependent vibrational properties of solids, surfaces, interfaces, molecules and clusters represented in a periodic model.
Computational characteristics
- Automatic detection and use of any space-group symmetry
- Fully automatic determination of supercell and all necessary atomic displacements
- Fully automated setup, execution, and processing of VASP jobs
- Forces computed with VASP 4.6 or 5.2 with any of available functionals
- including GGA+U, hybrid functionals, and fully relativistic Hamiltonians)
- Partial freezing of atoms: obtain vibrational modes of molecules on surfaces
- Works with transition state search: vibrational partition functions for reaction and diffusion rates (Eyring’s transition state theory)
- Restart capabilities in case of hardware or communication failures
Required MedeA modules
- Basic MedeA environment
- MedeA VASP 4.6 or 5.2
- Job Server and Task Servers
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- Ab initio study of the structural stability of TiSi₂ compounds
- Lattice dynamics of skutterudites: Inelastic x-ray scattering on CoSb₃
- Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides
- First-Principles Determination of the Soft Mode in Cubic ZrO₂
- Superconductivity in Novel Ge-Based Skutterudites: {Sr,Ba}Pt₄Ge₁₂
- Alkaline-earth hydrides
- Temperature-Dependent Phase Transitions of ZrO₂
- Diffusion of Hydrogen in Nickel
- Practical Thermochemistry: Sodium Metal, Chlorine Gas, and Solid Sodium Chloride