CASTEP file formats - task-specific files
CASTEP produces additional output files only when certain tasks are selected:
.geom- Geometry optimization.md- Molecular dynamics.ts- Transition state search
These files contain trajectory information and have the following format:
-1.82539879E+002 -1.82539879E+002 <-- E
Values are always specified in atomic units and one of the following letter codes will be present:
- E - total energy and enthalpy
- T - temperature
- R - atomic coordinates (Cartesian)
- h - cell matrix
- hv - derivatives (velocities) of the cell matrix
- F - forces
- V - velocities
- S - stress tensor
- P - pressure