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
Datasheet:
