Structure optimizer

Structure optimizer

At least one optimizer is required.

• First-principles calculation
  • VASP
  • QUANTUM ESPRESSO
  • OpenMX (CrySPY 0.9.0 or later)
• Interatomic potential
  • soiap
  • LAMMPS
• Other
  • ASE (CrySPY 1.2.0 or later)