GPAW26.7.0 legacyPW200 PBE primitive fccAl a4.05A,three valence electrons,12 actual metallicSCFs: FD.05/.20,MV.20,MPorder1.20,ordinary/improvedtetrahedra at k4/k6. These are coarse operation controls,not universal convergence settings.
Native get_occupation_numbers defaults include IBZ weight and spin degeneracy;raw=True removes both. Installed create_occ_calc.calculate uses eigenvalues/Fermi/entropy in eV,confirmed against caller and independent SCF reconstruction,although inherited docstring says Hartree. Paired spin degeneracy2 means standalone calculate uses nelectrons=1.5 and final weighted occupations=2*weight*raw. MP/MV/improvedtetrahedron not forced into artificial0-1 bounds.
CPU MPI1 OMP1;bash setup.sh;sbatch job.slurm;bash verify.sh;bash plot.sh. Full own numerical fields included,no PAW datasets,GPW or binaries.
