Available workflows
| Calculation | Purpose | Main tools |
|---|---|---|
| Total energy | SCF electronic ground state and energy. | pw.x |
| Structural relaxation | Optimize ions; optionally optimize permitted cell degrees of freedom. | pw.x relax / vc-relax |
| Band structure | Sample eigenvalues along a specified reciprocal-space path. | pw.x + bands.x |
| Density of states | Sample a uniform mesh for a DOS and optional projections. | pw.x + dos.x / projection inputs |
| Phonon dispersion | DFPT and real-space force constants, then a phonon path. | ph.x + q2r.x + matdyn.x |
| Thermoelectric properties | Interpolated electronic bands and semiclassical transport. | QE + BoltzTraP2 |
Build a calculation stack
- Select a structure and open Calculate / DFT.
- Choose Add calculation and select the task.
- Configure the setup and inspect its input files.
- For a calculation that should use a relaxed structure, select the appropriate structure source.
- Run one calculation, Run selected, or Run all. Required predecessors can be submitted first and reused when compatible.
- Inspect each individual run in Log; a dependency may keep a downstream job queued.
Dependencies and reruns
A downstream job waits until its declared prerequisites have completed. Reuse is based on compatible execution records, not merely a similar display name.
Changing a structure, functional, charge, spin state, or cutoff may invalidate scientific reuse. If in doubt, create a new run and retain the old one as a comparison.
Save selected stores the calculation configurations for reuse. It does not execute a solver. Figure Lab has its own automatic save flow and does not require a Save revision button.