Bader-анализ зарядов по DFT-расчётам VASP

★ 7.5 · general

charge-analysis is a Claude Code skill that runs Bader charge analysis on top of VASP DFT calculations, partitioning the continuous electron density into atomic basins defined by zero-flux surfaces and returning per-atom charges, charge transfer values, and basin volumes. The workflow follows a DAG: geometry optimization → single-point calculation with LAECHG=.TRUE. and LCHARG=.TRUE. → post-processing via catgo_workflow_engine using the charge_analysis task type. Comparing a clean slab and a slab-with-adsorbate run yields per-atom Δq values that quantify electron donation or back-donation. Output fields include bader_charge, net_charge, and basin volume for every atom. Useful for determining oxidation states, ionic versus covalent bond character, catalytic donor–acceptor interactions, and per-atom magnetic moments in spin-polarized systems.