GPAW 26.7.0, fixed H2O geometry, legacy complex LCAO dzp/PBE, 0.25 angstrom grid, 4 angstrom vacuum.
Scaled variational PZ-SIC: Hartree and XC factors both 0.5. These are not spin channels.
Run bash setup.sh, then sbatch job.slurm, then bash verify.sh and bash plot.sh.
The package runs matching PBE, SIC seeds 42 and 43, and two actual displaced SIC geometries for forces.
The explicit native calc.initialize(atoms) prepares the replacement direct-minimization eigensolver before position updates. No GPAW code is patched.
Frozen PAW core remains frozen; this branch differs from atomic non-self-consistent core-plus-valence SIC. Fixed geometry and small basis/grid are for practical operation, not universal convergence.
No PAW datasets, GPW checkpoints, binaries or private identifiers are included.
