External calculators - CP2K

CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW).

We perform an example CP2K DFT calculation by first importing the calculator for CP2K and creating a bulk silicon example atoms object.

from ase.build import bulk
from ase.calculators.cp2k import CP2K

atoms = bulk('Si')

Next, we set up a calculator object and specify CP2K’s calculation parameters.

calc = CP2K(
    xc='LDA',  # Exchange-correlation functional
    cutoff=400,  # Plane-wave energy cutoff
)

and run the calculation:

atoms.calc = calc
energy = atoms.get_potential_energy()
print(energy)

-198.42147599595