ms_prepare_castep_pl_package
Prepare hash-bound CASTEP PL/XSD folders for materials simulations, optionally integrating an adaptive plan for reproducible workflow.
Instructions
Prepare hash-bound CASTEP PL/XSD folders, optionally bound to an adaptive plan.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cores | No | ||
| spins | Yes | ||
| cutoff | No | ||
| dry_run | No | ||
| smearing | No | ||
| input_xsd | Yes | ||
| spin_mode | No | fixed | |
| allow_local | No | ||
| diis_history | No | ||
| input_sha256 | Yes | ||
| adaptive_plan | No | ||
| max_scf_cycles | No | ||
| scf_convergence | No | ||
| calculation_name | Yes | ||
| output_directory | Yes | ||
| dispersion_method | No | TS | |
| force_convergence | No | ||
| spin_mixing_amplitude | No | ||
| optimization_algorithm | No | BFGS | |
| max_geometry_iterations | No | ||
| density_mixing_amplitude | No |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||