Тест сходимости ENCUT и k-сетки в VASP

★ 7.5 · general

convergence-test is a Claude Code skill that automates ENCUT and k-point convergence testing before production DFT calculations in VASP. It launches a fan-out DAG of independent single_point tasks — sweeping ENCUT from 300 to 800 eV or k-meshes from 2×2×1 to 10×10×1 — and determines where the target property (total energy, forces, band gap) drops below a convergence threshold (1 meV/atom for energy, 5 meV/Å for forces). A two-stage strategy is built in: converge ENCUT first with a fixed k-mesh, then converge KPOINTS with the settled ENCUT, avoiding a combinatorial parameter explosion. Both an MCP interface via catgo_workflow_engine and catgo_analyze and a Python API through the catgo library are supported. The skill is aimed at materials scientists and quantum chemists who need reliable computational settings for oxides, nitrides, slabs, and other periodic systems.