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

Interfaces to other codes

Programming features

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