| { |
| "description": "Given a scenario where 5 structure calculations fail due to bad input geometry, demonstrate controlled recovery by repairing only the geometry (run geometry optimization first) while freezing all other calculation parameters (k-points, ISMEAR, SIGMA, ENCUT). This tests whether the agent can isolate and fix only the root-cause parameter without modifying non-causal ones.", |
| "frozen_parameters": { |
| "ALGO": "Normal", |
| "ENCUT": 520, |
| "ISMEAR": 1, |
| "NSW": 0, |
| "SIGMA": 0.1, |
| "k_point_mesh": "6 6 6" |
| }, |
| "initial_batch": [ |
| { |
| "id": "calc_001", |
| "initial_issue": "Atoms too close (bad POSCAR)", |
| "input_poscar": "calc_001_TiO2_bad.POSCAR", |
| "material": "TiO2", |
| "repair_acceptance": { |
| "checks": [ |
| "remove unphysically short inter-atomic contact (especially Ti-Ti overlap in bad input)", |
| "keep stoichiometry and species counts unchanged", |
| "preserve lattice vectors unless explicitly required by issue description", |
| "fixed structure should not introduce new obvious clashes" |
| ], |
| "non_unique_solution": true |
| }, |
| "required_fix": "run geometry pre-relaxation" |
| }, |
| { |
| "id": "calc_002", |
| "initial_issue": "Left-handed cell caused by sign-flipped lattice vector", |
| "input_poscar": "calc_002_ZnO_bad.POSCAR", |
| "material": "ZnO", |
| "repair_acceptance": { |
| "checks": [ |
| "repair sign-flipped basis vector so the cell basis is right-handed", |
| "keep real-space structure equivalent (allow coordinate remapping only for basis-handness correction)", |
| "do not reconstruct into a different ZnO polymorph or motif", |
| "avoid extra optimization beyond handedness/orientation correction" |
| ] |
| }, |
| "required_fix": "repair lattice basis handedness/orientation" |
| }, |
| { |
| "id": "calc_003", |
| "initial_issue": "Broken symmetry", |
| "input_poscar": "calc_003_MgO_bad.POSCAR", |
| "material": "MgO", |
| "repair_acceptance": { |
| "checks": [ |
| "restore rocksalt-like local symmetry consistency", |
| "remove obvious off-symmetry displacement that breaks intended motif", |
| "keep composition and atom count unchanged" |
| ], |
| "non_unique_solution": true |
| }, |
| "required_fix": "apply spacegroup symmetry" |
| }, |
| { |
| "id": "calc_004", |
| "initial_issue": "Duplicate atoms", |
| "input_poscar": "calc_004_Al2O3_bad.POSCAR", |
| "material": "Al2O3", |
| "repair_acceptance": { |
| "checks": [ |
| "remove duplicated atomic site(s)", |
| "keep total species counts aligned with target composition", |
| "retain physically sensible lattice and non-duplicated coordinates" |
| ] |
| }, |
| "required_fix": "remove duplicates" |
| }, |
| { |
| "id": "calc_005", |
| "initial_issue": "Distorted cell", |
| "input_poscar": "calc_005_SiO2_bad.POSCAR", |
| "material": "SiO2", |
| "repair_acceptance": { |
| "checks": [ |
| "repair severely distorted cell to a physically reasonable one", |
| "recover a consistent right-handed lattice basis", |
| "avoid unrealistic c-axis collapse seen in bad input", |
| "keep atomic composition unchanged" |
| ], |
| "non_unique_solution": true |
| }, |
| "required_fix": "relax cell parameters" |
| } |
| ], |
| "modification_rules": { |
| "allowed_to_modify": "Only structure geometry, lattice, symmetry-related inputs", |
| "forbidden_to_modify": "k-point settings, electronic smearing, plane-wave cutoff, any solver settings" |
| }, |
| "success_criteria": [ |
| "All 5 structures converge after repair", |
| "Each uses the same frozen k-point and solver settings", |
| "Only geometry-related steps appear between failure and success", |
| "No redundant re-tuning of electronic parameters" |
| ], |
| "task": "batch_failure_recovery_parameter_frozen" |
| } |
|
|
