Before you begin
- Sign in with the invited account that will own the project and results.
- Connect Your computer with Docker and keep Docker running while the computer is awake. You may close the terminal once the container is running in the background.
- Have a diamond-cubic silicon structure in CIF, POSCAR, or another supported format. Keep its source and lattice parameter with your notes.
- Use a primitive two-atom cell for this exercise. A conventional eight-atom cell is physically valid but has different total energy, reciprocal vectors, and computational cost.
Create and inspect the project
- In Workspace, choose New project. Enter Silicon ground state and an optional description, then choose Create project.
- Open the new project from the confirmation or project list. Add your silicon structure.
- Confirm Si is the only species and the intended primitive cell has two atoms. Inspect cell lengths, angles, units, and nearest neighbors.
- Keep a, b, and c periodic for bulk silicon. The displayed repeated cells are a visualization, not extra atoms submitted to the solver.
- Give the structure a source-specific name. Retain the original file before changing its lattice.
Configure the exercise
| Choice | Starting point | Why to inspect it |
|---|---|---|
| Workflow | Total energy / SCF | Produces the self-consistent ground state; it does not produce a band-path figure by itself. |
| Method | PBE with matching Si pseudopotential | Changing the functional or pseudopotential changes the physical model and energy zero. |
| Wavefunction cutoff | Use the resolved pseudopotential recommendation | A remembered cutoff from another potential is not transferable evidence of convergence. |
| Charge-density cutoff | Use the matching recommendation | The appropriate ratio depends on the pseudopotential type. |
| Integration mesh | 4 × 4 × 4 as an initial exercise | Repeat with denser meshes before interpreting small energy differences. |
| Occupations | Review the resolved insulating occupation policy | Do not infer metallic behavior from a numerical smearing choice. |
| Resources | A small allocation within the displayed account limits | Allocation controls available worker resources, not the accuracy of the method. |
Run and inspect
- Inspect the generated input and select the intended compute destination.
- Run once. Open Log and follow Queued, Running, and the final state.
- Look for a converged SCF result in the solver output. A finished process without self-consistency is not an acceptable ground state.
- Record total energy, atom count, executed input, pseudopotential identity, and run ID.
- If you need a dispersion plot, add Band structure and configure a reciprocal path for this cell. Complete it, then choose Open in Figure Lab from its result.
Expected outcome
The project contains the original structure, an editable setup, and a historical execution record with output artifacts. A separate band or DOS run supplies plottable numerical data.
There is no universal target energy for this tutorial: the value depends on the potential, cell, cutoffs, and conventions. Verify internal convergence and consistent method identity instead of matching an unexplained number.
Failure and recovery
- If the worker is offline, reconnect it and wait for the queued job instead of submitting another.
- For Failed, inspect the saved input and first meaningful solver error in the log before changing a setting.
- For Cancelled, keep the partial log and submit a new run only after the prior job reaches a final state.