GPAW 26.7.0, legacy FD, BEEF-vdW with libvdwxc. H2 and spin-polarized atomic H share a vacuum cell. Two fresh SCFs, then 2000 paired ensemble evaluations; six other vdW functionals evaluated non-self-consistently on the BEEF densities.
get_ensemble_energies returns TOTAL energies in the installed ASE. Use matched coefficient indices for relative energies. The paired standard deviation is a functional ensemble diagnostic, not a universal experimental confidence interval.
Two physical spin densities are extracted even for computational nspins=1; spin=None independently supplies the total.
CPU MPI1 OMP1. bash setup.sh;sbatch job.slurm;bash verify.sh;bash plot.sh. No PAW datasets, GPW checkpoints, or program binaries are included.
