GPAW26.7.0 CPU example. Module environment GCC13.3/OpenMPI5.0.10rc2/MKL2023.2/Libxc7.0/Python3.11.16.
Within allocated CPU resources:bash setup.sh;bash run.sh;bash verify.sh;bash plot.sh. Normal Slurm submission:sbatch job.slurm. MPI1/OMP1.
Own extracted numerical data only;no PAW XML,GPW,proprietary files or binaries bundled. Reference fields are actual cluster calculations;changed models require independent convergence checks.
