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CP2K single point energy calculation. Uses GTH pseudopotentials, Gaussian-plane-wave (GPW) method, and DZVP basis sets for periodic DFT.
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Based on SOC occupation classification
| name | single_point |
| description | CP2K single point energy calculation. Uses GTH pseudopotentials, Gaussian-plane-wave (GPW) method, and DZVP basis sets for periodic DFT. |
Use this skill when the user wants to:
CP2K uses the Gaussian and Plane Waves (GPW) method, which is efficient for large periodic systems (100+ atoms). For molecular systems, prefer ORCA.
| Parameter | Default | Description |
|---|---|---|
software | "cp2k" | Must be set to "cp2k" |
cp2k_functional | "PBE" | XC functional |
cp2k_basis | "DZVP-MOLOPT-SR-GTH" | Gaussian basis set |
cp2k_pseudo | "GTH-PBE" | Pseudopotential family |
cp2k_cutoff | 400 | Plane-wave cutoff in Ry |
cp2k_rel_cutoff | 60 | Relative cutoff in Ry |
kpoints | [1, 1, 1] | Gamma-point by default |
First, check the loaded structure:
catgo_view(action: "get_state")
Create workflow and add single point task:
catgo_workflow_v2(action: "create", params: {
name: "TiO2 rutile single point"
})
catgo_workflow_v2(action: "add_task", params: {
workflow_id: "<wf_id>",
task_type: "single_point",
params: {
software: "cp2k",
cp2k_functional: "PBE",
cp2k_basis: "DZVP-MOLOPT-SR-GTH",
cp2k_pseudo: "GTH-PBE",
cp2k_cutoff: 400
}
})
catgo_workflow_v2(action: "add_task", params: {
workflow_id: "<wf_id>",
task_type: "single_point",
params: {
software: "cp2k",
cp2k_functional: "PBE",
cp2k_basis: "DZVP-MOLOPT-SR-GTH",
cp2k_pseudo: "GTH-PBE",
cp2k_cutoff: 500,
kpoints: [4, 4, 4]
}
})
For systems where standard DFT fails (e.g., NiO, FeO, MnO):
catgo_workflow_v2(action: "add_task", params: {
workflow_id: "<wf_id>",
task_type: "single_point",
params: {
software: "cp2k",
cp2k_functional: "PBE",
cp2k_basis: "DZVP-MOLOPT-SR-GTH",
cp2k_pseudo: "GTH-PBE",
cp2k_cutoff: 500,
cp2k_dft_plus_u: true,
cp2k_u_values: {"Ni": 6.4, "Fe": 4.0}
}
})
More accurate but significantly more expensive:
catgo_workflow_v2(action: "add_task", params: {
workflow_id: "<wf_id>",
task_type: "single_point",
params: {
software: "cp2k",
cp2k_functional: "HSE06",
cp2k_basis: "DZVP-MOLOPT-SR-GTH",
cp2k_pseudo: "GTH-PBE",
cp2k_cutoff: 500,
cp2k_hfx_cutoff_radius: 6.0
}
})
catgo_workflow_v2(action: "submit", params: { workflow_id: "<wf_id>" })
catgo_workflow_v2(action: "status", params: { workflow_id: "<wf_id>" })
catgo_workflow_v2(action: "get_result", params: {
workflow_id: "<wf_id>",
task_id: "<task_id>"
})
CP2K uses Goedecker-Teter-Hutter (GTH) pseudopotentials. The pseudopotential family MUST match the functional:
| Functional | Pseudopotential |
|---|---|
| PBE | GTH-PBE |
| BLYP | GTH-BLYP |
| PBE0, HSE06 | GTH-PBE (same PP for hybrids) |
| SCAN | GTH-SCAN (if available, else GTH-PBE) |
| Basis | Quality | Atoms | Use |
|---|---|---|---|
| SZV-MOLOPT-SR-GTH | Single-zeta | All | Quick test only |
| DZVP-MOLOPT-SR-GTH | Double-zeta | All | Production default |
| TZVP-MOLOPT-SR-GTH | Triple-zeta | Most | Accurate energetics |
| TZV2P-MOLOPT-SR-GTH | Triple-zeta+2pol | Main group | Benchmark |
The -SR- (short range) variants are optimized for condensed phase and are
preferred for periodic calculations. -GTH suffix means they match GTH
pseudopotentials.
The plane-wave cutoff (cp2k_cutoff) controls the electron density grid. Test
convergence by running multiple single points:
catgo_workflow_v2(action: "add_task", params: {
workflow_id: "<wf_id>",
task_type: "single_point",
task_id: "cut300",
params: { software: "cp2k", cp2k_cutoff: 300 }
})
Repeat for 400, 500, 600 Ry. Energy should converge to within 1 meV/atom.
Typical converged values:
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