Workflow Overview
Installation, Usage, and Outputs
Required Input Files
Input File Specification (input.toml)
0. Reference Energy Construction
1. Structure Generation
Sequential Doping Workflow
2. Symmetry-Reduced Energy Pre-screening (Scanning)
3. Candidate Relaxation
4. Relaxed-Candidate Filtering
5. Bandgap Prediction
6. Formation Energy Evaluation
7. Database Collection
Restricted One-Dimensional Alloy Hull
Phase Diagram and Energy Above Hull
Surface Generation and Relaxation
Explicit Example — Single Target Composition
Explicit Example — Single Target Composition using Oxide References
Multiple Oxide References and Relative Energies
Explicit Example — Multiple Target Compositions
Enumerate Example — Systematic Dopant Screening
Smoke Test — Minimal Fast Run
Sequential Example — Gradual Sb Doping
dopingflow
dopingflow
Search
Please activate JavaScript to enable the search functionality.