{
  "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"
}