CP2K Module¶

The CP2K module provides tools for generating CP2K input files for a small set of calculations.

Supported Calculation Types¶

Geometry Optimization (GEO_OPT)
Cell Optimization (CELL_OPT)
Molecular Dynamics (MD)
Reference Trajectory Recalculation (REFTRAJ)
Single Point Energy Calculation (ENERGY)

Usage¶

Command Line Interface¶

Interactive Q&A Mode:

amaceing_cp2k

Direct Command Line Mode:

amaceing_cp2k -rt="RUN_TYPE" -c="{'parameter1': 'value1', 'parameter2': 'value2', ...}"

Example for GEO_OPT:

amaceing_cp2k --run_type="GEO_OPT" --config="{'project_name': 'koh_h2o_geoopt', 'coord_file': 'system.xyz', 'pbc_list': '[14.20670 0 0 0 14.2067 0 0 0 14.2067]', 'max_iter': 10, 'xc_functional': 'BLYP', 'print_forces': 'OFF', 'cp2k_newer_than_2023x': 'y'}"

Python API¶

from amaceing_toolkit.workflow import cp2k_api

config = {
    'project_name': 'koh_h2o_geoopt',
    'coord_file': 'system.xyz',
    'pbc_list': [14.2067, 0, 0, 0, 14.2067, 0, 0, 0, 14.2067],
    'max_iter': 100,
    'print_forces': 'OFF',
    'cp2k_newer_than_2023x': 'y',
    'xc_functional': 'BLYP'
}

cp2k_api(run_type='GEO_OPT', config=config)

Key Parameters¶

Common Parameters¶

project_name: Name for the calculation (used for output files)
coord_file: Path to the input geometry file (.xyz format)
pbc_list: Periodic boundary conditions, as a list of 9 values representing the cell vectors
xc_functional: Exchange-correlation functional (e.g., ‘PBE’, ‘BLYP’, ‘PBE_SR’, ‘BLYP_SR’)
cp2k_newer_than_2023x: Flag to enable features for CP2K versions newer than 2023.x

Run Type-Specific Parameters¶

GEO_OPT:

max_iter: Maximum optimization iterations
print_forces: Whether to print forces (‘ON’/’OFF’)

CELL_OPT:

max_iter: Maximum optimization iterations
keep_symmetry: Whether to preserve cell symmetry (‘TRUE’/’FALSE’)
symmetry: Type of cell symmetry to maintain (‘CUBIC’, ‘ORTHORHOMBIC’, ‘TRICLINIC’, …)

MD:

ensemble: Type of ensemble (‘NVE’, ‘NVT’, ‘NPT_F’, ‘NPT_I’)
nsteps: Number of MD steps
timestep: MD timestep in fs
temperature: Target temperature in K
equilibration_run: Whether to perform equilibration (‘y’/’n’)
equilibration_steps: Number of equilibration steps

REFTRAJ:

ref_traj: Path to the reference trajectory file
nsteps: Number of steps to process
stride: Step interval for processing
print_forces: Whether to print forces (‘ON’/’OFF’)

ENERGY:

No additional required parameters

Output Files¶

The module generates:

A CP2K input file (<run_type>_cp2k.inp)
A runscript for job submission (runscript.sh)
A log file documenting the configuration (cp2k_input.log)
For MD with equilibration, additional equilibration input, runscript files and a python script that extracts the last step from the equilibration trajectory

For MD:

amaceing_cp2k --run_type="MD" --config="{'project_name': 'koh_h2o_md', 'coord_file': 'system.xyz', 'pbc_list': '[14.2067 0 0 0 14.2067 0 0 0 14.2067]', 'ensemble': 'NVT', 'nsteps': '10', 'timestep': 0.5, 'temperature': 300, 'print_forces': 'ON', 'print_velocities': 'OFF', 'xc_functional': 'BLYP', 'equilibration_run': 'y', 'equilibration_steps': '5', 'cp2k_newer_than_2023x': 'y'}"

Note

Do NOT use double quotes inside the dictionary. Also do NOT use commas inside of lists in the dictionary.

Implementation Details¶

The CP2K module uses templates and configuration defaults that are stored in:

amaceing_toolkit/default_configs/cp2k_configs.py: Default settings for all CP2K calculations
amaceing_toolkit/default_configs/kind_data_functionals.py: Basis sets and pseudopotentials for different elements and functionals

Technical Details¶

Exchange-correlation functionals: Supports PBE, BLYP and others with optional short-range (SR) variants
Basis sets: MOLOPT basis sets used by default
SCF: OT method with DIIS minimizer and FULL_SINGLE_INVERSE preconditioner
For MD simulations, global thermostats are used for production, massive thermostats for equilibration