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Types of calculations
- Phonon properties
- Boltzmann Transport Equation for phonons solution: provides thermal conductivity
- Full iterative solution
- Relaxation time aproximation: provides phonon lifetimes
- Variational solution
- Free energy minimization: Quasi-harmonic approximation (primitive, ZSISA approximation)
- Potential energy minimization (classical potentials only)
Available potentials
- Born-Mayer or Buckingham potential
- Morse potential
- Lennard-Jones potential
- Core-shell model
- Tersoff potential for C, Si and Ge (currently hard-coded)
- Stillinger-Weber potential for Si (currently hard-coded)
- Tiwary potential for UO2 (currently hard-coded, also possible to include (U,Pu,Np)O2 system)
- Ab initio is possible via the interfaces to first principles codes
Electrostatic treatment
Interfaces to other codes
Programming features
- Written in Fortran90
- Parallel via the MPI libraries
- Uses LAPACK set of libraries