CP2K — геометрическая оптимизация структур

★ 7.5 · general

cp2k-relax is a Claude Code skill that sets up and submits geometry optimizations in CP2K using the Gaussian and Plane-Wave (GPW) method. It covers four scenarios: full cell and ionic relaxation for bulk crystals (cell_opt=True, equivalent to VASP ISIF=3), fixed-cell slab relaxation with frozen bottom layers (freeze_layers, Martyna-Tuckerman Poisson solver), adsorbate-on-slab calculations with DFTD3 or DFTD3(BJ) dispersion corrections, and large systems of 500+ atoms using the OT SCF solver for linear scaling or Fermi-Dirac smearing with diagonalization for metals. Default settings use the DZVP-MOLOPT-SR-GTH basis set, PBE functional, and 600 Ry cutoff; workflows are built via the catgo.workflow Python API or MCP catgo_workflow_v2 calls. CP2K is the preferred code over VASP for systems exceeding roughly 200 atoms due to memory constraints.