Анализ плотности состояний после DFT-расчётов

★ 7.5 · general

dos-analysis is a Claude Code skill that extracts electronic structure information from completed DFT calculations, producing total DOS, projected DOS (PDOS), d-band center, d-band width, d-band filling, and spin-resolved DOS via the catgo_analyze MCP tool. It covers the required VASP settings — ISMEAR=-5 (tetrahedron method), NEDOS=3001, and LORBIT=11 for orbital decomposition — and enforces the two-step workflow of geometry optimization followed by a dedicated single-point calculation, since DOS from a relaxation run is unreliable. Orbital projections span s, p, d, and f channels, including individual d sub-orbitals (dz2, dxy, dxz, dyz, dx2-y2), which is essential for transition-metal surface analysis. The skill is intended for researchers evaluating catalytic activity via the Hammer–Nørskov d-band model, studying magnetic ordering in Fe, Co, Ni, or oxide systems, and identifying band gaps from DFT results.