CP2K — расчёт полной энергии методом GPW

★ 7.5 · general

cp2k-static is a Claude Code skill that runs a single-point total energy calculation for periodic systems in CP2K using the Gaussian and Plane Waves (GPW) method, without geometry optimization. The default setup uses GTH pseudopotentials and the DZVP-MOLOPT-SR-GTH basis set; options range from SZV to TZV2P, covering systems of 100+ atoms. It supports k-point grids for metals and small cells, DFT+U corrections for transition metal oxides such as NiO and FeO, and the HSE06 hybrid functional with a configurable HFX cutoff radius. Typical use cases include benchmarking XC functionals or plane-wave cutoffs, extracting atomic forces without relaxation, and computing the electronic density of states in crystalline materials — for molecular systems, ORCA is recommended instead.