Input files

To run one a simulation using the gpumd executable, one has to prepare at least two input files that respectively define the simulation model, i.e., an atomic configuration (model.xyz), and specify the simulation protocol (run.in).

Contents

• Simulation protocol (run.in)
  • Simulation setup
• Simulation model (model.xyz)
  • File format
  • Units
  • Example
• Eigenvectors for modal analysis
• Primitive cell (basis.in)
  • File format
• k-points (kpoints.in)
  • File format