Datasets:
File size: 3,937 Bytes
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"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"
}
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