Features

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

• Ewald summation
• Direct summation technique
• Mixed-space approach for the ab initio calculations

Interfaces to other codes

• LAMPPS
• VASP
• Quantum Espresso

Programming features

• Written in Fortran90
• Parallel via the MPI libraries
• Uses LAPACK set of libraries