DFT Research Workflow

DFT Research Workflow

Use this manual to turn a scientific question into a calculation you can execute and a conclusion you can scientifically defend. Choose the observable you need, then open the Research Workflow or a worked case below. Where execution evidence exists, practical guides and worked workflows identify the file to prepare, the command to run, the output to inspect, and what that evidence establishes. They also state what remains untested, so a finished job is not mistaken for a supported conclusion.

Move from a question to a defensible claim

  1. Scientific Question
  2. Required Observable
  3. AStructure & Model
  4. BMethod & Numerical Setup
  5. CReference State
  6. DTarget Calculation
  7. EValidation
  8. Supported Scientific Conclusion

This is not a one-way pipeline. Validation can return the study to the model, numerical setup, reference state, or calculation branch.

One boundary to remember

SCF convergence is one inner numerical condition.

Electronic self-consistency is the inner fixed-geometry solver, while program termination is a separate check. A Numerical convergence loop must still test the target observable. SCF convergence does not establish structural, observable, or scientific convergence.