QE7.6 practical examples. Work in an allocated working copy.
CPU pw/ph/PP workflows: bash run.sh si-cutoff-60 (choose an inputs/ folder).
GPU pw: sbatch gpu.sbatch si-cutoff-60
CP: sbatch cp-workflow.sbatch (NVHPC/P100 build, fresh electronic initialization followed by two timestep branches).
Do not substitute the Intel CPU cp.x in this CP example: use the stated NVHPC/P100 build and matching pseudopotentials.
No checkpoints or wavefunctions are bundled. All tmp/ restart data are regenerated.
Pseudopotentials retain original headers/licenses. Ga/N ONCV files contain CC-BY-SA4.0 attribution; model sources are recorded separately.
Si convergence/EOS uses NC; bands/DOS/projections uses US with atomic reference functions. Keep the two energy references separate.
GaN dispersion uses coarse2x2x2q and4x4x4k; Gamma controls6/8k demonstrate convergence limits and uncorrected charge-sum errors.
NEB optimizes both endpoints and interiors; linear geometry constraints are explicit in input.
CP initialization step/time is fictitious. Analyze only the subsequent ionic MD; CP time unit differs from PW by factor2.
