VASP 6.6.1 GPU Si vacancy: actual 16,54,128 site cells, q=-1,0,+1,+2.
Inputs and extracted own numeric data only. No POTCAR, WAVECAR, CHGCAR, OUTCAR or VASP executable included. Use your licensed Si PAW64 potential when running new DFT.
Bash setup.sh installs open-source pydefect0.10.1/vise0.9.6/PyYAML6.0.3 ONLY to .deps.
Run bash run.sh, bash verify.sh, bash plot.sh to reanalyze archived numbers; no fresh DFT.
Native eFNV is crosschecked by independent dielectric-metric Ewald for every site and point charge.
Original16to54 size target fails;54to128 passes original0.2eV transition test, not a complete materials convergence or spin-ground-state claim.
Potential convention: positive test charge potential is NEGATIVE VASP core-site potential. Never double-count separate manual alignment.
