MgO-charge-buck-zbl.yaml

version: v1
kind: Potential
spec:
  constraint:
    charge_balance: MgO
  charge:
    Mg: 1.4
    O: -1.4
  kspace:
    type: pppm
    tollerance: 1e-5
  pair:
    - type: buckingham
      cutoff: [10.0]
      parameters:
        - elements: ['Mg', 'Mg']
          coefficients: [1309362.2766468062, 0.104, 0.0]
        - elements: ['Mg', 'O']
          coefficients: [9892.357, 0.20199, 0.0]
        - elements: ['O', 'O']
          coefficients: [2145.7345, 0.3, 30.2222]
    - type: zbl
      cutoff: [3.0, 4.0]
      parameters:
        - elements: ['Mg', 'Mg']
          coefficients: [12, 12]
        - elements: ['Mg', 'O']
          coefficients: [12, 8]
        - elements: ['O', 'O']
          coefficients: [8, 8]