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Diagnose Failed Calculations

Page type: Task guide
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Find the first causal failure, correct it at the appropriate layer, and avoid turning a failed run into a plausible-looking but invalid result.

Diagnostic order

Calc panel for a failed water optimization: FAILED badge, zeroed STEPS and unreported ENERGY/FMAX, the terminal message "SCF did not converge within 500 cycles," and Energy/Forces analysis rows both marked failed

  1. Read the terminal error and final log.txt lines.
  2. Confirm model/runtime assets completed downloading.
  3. Reopen the saved input structure and settings.
  4. Classify the failure: parse/setup, unsupported capability, SCF, geometry/optimizer, operation convergence, memory/worker, or cancellation.
  5. Make one justified change and rerun under a new record.
  6. Compare logs to confirm the causal failure changed.

Failure matrix

FailureEvidenceFirst response
Asset/downloadMissing/partial model or fetch errorResume in Model Manager; check storage/network
Unsupported property/operationCapability validation messageChoose compatible calculator or remove request
SCFNonconvergence, density/energy oscillationInspect geometry, charge/spin, then SCF controls
OptimizationStep limit, rising energy, exploding geometryInspect trajectory and starting contacts
NEB/TSBad mapping, path, projected-force failurePreview images and correct endpoints/settings
Memory/workerTab crash, allocation, worker terminationReduce atoms, frames, supercell, states, or images
CancellationUser/reset/tab closureTreat artifacts as partial

Verify the fix

The rerun should remove the original causal error, reach a clean terminal state, meet operation-specific convergence, and produce geometry/artifacts consistent with the intended scientific question. A different error is a new failure to diagnose, and leaves the original result unusable.

Troubleshooting

ShortcutWhy it misleadsBetter action
Loosen every thresholdHides which condition matteredChange one justified control
Reuse partial energyMay be unconverged/incompleteReject unless contract explicitly marks it valid
Add many more steps blindlyCannot fix wrong chemistry or mappingInspect trajectory/path first
Switch model only to get a numberChanges the scientific surfaceReframe/validate a new method explicitly
Ignore browser constraintsRepeated crash loses time/dataReduce workload and export backups