Run CP2K geometry relaxations with GPW for large bulk, slab, and adsorbate systems.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill cp2k-geo-opt
Please help me install this Agent Skill. Skill: cp2k-geo-opt Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/cp2k-relax Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill cp2k-geo-opt
CP2K geometry optimization addresses the need to efficiently relax large systems with GPW, enabling accurate structure predictions for catalysis and materials design.
Set up and submit a CP2K geo_opt workflow for a bulk MgO system using GPW.
High-intent search queries and answers about installing and using this skill.
CP2K geometry optimization performs efficient GPW relaxations for large bulk, slab, and adsorbate systems. It handles structures with 200+ atoms while providing workflow submission and convergence monitoring.
Yes, CP2K geometry relaxations support configurable cutoff, basis_set, and xc_functional parameters. Optional settings include cell_opt, freeze_layers, and poisson_solver for advanced control over the optimization process.
The best way to relax large CP2K systems with 200+ atoms is using GPW geometry optimization. It provides the necessary scalability and convergence monitoring for accurate structure predictions in catalysis and materials design.
Yes, CP2K geometry optimization supports freezing specific layers during slab relaxations using the optional freeze_layers parameter. This allows selective relaxation of surface atoms while keeping the bulk substrate fixed.
After CP2K geometry optimization, you can run downstream freq and gibbs_energy calculations. The workflow integrates seamlessly from structure_input through geo_opt to provide accurate thermodynamic and vibrational analysis.
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