1.1 A reproducible installation, not just an executable
These are unexecuted teaching inputs and starting models. Original diagrams are schematics, not calculated results. Validate version-specific syntax, licensed or authorized data, numerical convergence and the scientific model before using this workflow.
1.1.1 Model, units and provenance
PW cutoffs and energies use Ry, common force output uses Ry/bohr, and pressure uses kbar. Geometry cards state their coordinate units. Different executables have distinct grammars and time-unit conventions.
Shared inputs, conventions and evidence
1.1.2 Unexecuted inputs and explicit deltas
Use the accompanying instructions to identify the parent calculation and placement of every delta; a snippet is not automatically a standalone input. Preserve all blank-line and file-provenance requirements.
1.1.2.1 Input block 1
# Run in a new course workspace; use your site's approved launcher.
mkdir -p qe-course/{pseudo,inputs,outputs,scratch,provenance}
command -v pw.x > qe-course/provenance/executable-path.txt
pw.x -h > qe-course/provenance/pw-help.txt 2>&1
command -v ph.x dos.x projwfc.x bands.x pp.x neb.x \
> qe-course/provenance/available-programs.txt
1.1.3 Worked investigation
1.1.3.1 Intuition and prerequisites
A successful launch proves that a binary runs, not that the environment is appropriate for your science. Compiler, math library, MPI and GPU choices can change performance and available features. The first exercise separates an installation smoke test from a scientific validation test. You need a supported Linux environment or cluster account, a QE release obtained from the official project, and permission to use the assigned compute resources. No administrator privileges are assumed.
1.1.3.2 Original workflow
See input block 1 above.
1.1.3.3 Read the result
Your deliverable is a manifest and a completed test log, not a benchmark headline. Check that the output identifies the intended QE version and that no library or pseudopotential lookup failed. “JOB DONE.” is useful evidence of orderly termination, but must be paired with the calculation's own convergence messages. A process exit code alone does not establish physical correctness.
1.1.3.4 Checks, pitfalls and exercise
Repeat the same tiny SCF with one and a few MPI ranks. Compare energies at a tolerance tighter than your intended scientific tolerance while allowing round-off-level differences. Do not run a many-core job on a login node. Do not conclude that an optional executable is unsupported merely because it is absent from PATH; inspect the build configuration. Exercise: write a five-line environment card that another student could use to distinguish two installations.