Prim Examples

Examples constructing Prim with different types of degrees of freedom (DoF).

• Occupation DoF
  • Simple cubic binary
  • ZrO, binary with vacancies
  • Ising model
• Atomic displacement DoF
  • Simple cubic with atomic displacement DoF
• Magnetic spin DoF
  • Simple cubic with non-collinear magnetic spin DoF and spin-orbit coupling
• Strain DoF
  • Simple cubic with strain DoF
  • Simple cubic with strain DoF, symmetry-adapted basis
• Coupled DoF
  • Coupled occupation, displacement, and strain DoF