Molecular Dynamics & Relaxation

This section controls the movement of atoms, allowing for geometry optimization (finding the lowest energy structure) or simulating the system's dynamics over time.

• TypeOfRun: The main switch. 'Static' performs a single-point energy calculation (0 steps). 'CG' (Conjugate Gradients) is a robust method for geometry optimization. 'Verlet' is a standard algorithm for microcanonical (NVE) molecular dynamics. 'Nose' enables canonical (NVT) MD with a thermostat. 'LUA' delegates control to an external Lua script.
• MaxForceTol: The convergence criterion for geometry optimizations. The relaxation will stop when the largest force on any atom falls below this value.
• VariableCell: Allows the lattice vectors (the simulation box) to relax along with the atomic positions. This is essential for finding the correct crystal structure under pressure.