{
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "\n# External calculators - CP2K\n\n\nCP2K is a program to perform atomistic and molecular simulations of solid\nstate, liquid, molecular, and biological systems. It provides a general\nframework for different methods such as e.g., density functional theory\n(DFT) using a mixed Gaussian and plane waves approach (GPW).\n"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "We perform an example CP2K DFT calculation by first importing the calculator\nfor CP2K and creating a bulk silicon example atoms object.\n\n"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "collapsed": false
      },
      "outputs": [],
      "source": [
        "from ase.build import bulk\nfrom ase.calculators.cp2k import CP2K\n\natoms = bulk('Si')"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "Next, we set up a calculator object and specify CP2K's calculation parameters.\n\n"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "collapsed": false
      },
      "outputs": [],
      "source": [
        "calc = CP2K(\n    xc='LDA',  # Exchange-correlation functional\n    cutoff=400,  # Plane-wave energy cutoff\n)"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "and run the calculation:\n\n"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "collapsed": false
      },
      "outputs": [],
      "source": [
        "atoms.calc = calc\nenergy = atoms.get_potential_energy()\nprint(energy)"
      ]
    }
  ],
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      "file_extension": ".py",
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      "pygments_lexer": "ipython3",
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