exampleConfig.json

{
  "baseStrains": [0.75, 1.26],
  "baseStrainStep": 0.025,

  "mdLatticeConfigs": [
    [1, 1, 1],
    [1, 1, 2],
    [1, 1, 3],
    [1, 2, 2],
    [2, 2, 2],
    [3, 3, 3]
  ],
  "maxItersPerConfig": [50, 40, 40, 10, 10, 5],

  "qeCPUsPerConfig": [1, 1, 1, 1, 2, 4],
  "kPoints": [
    [8, 8, 8],
    [8, 8, 4],
    [8, 8, 3],
    [8, 4, 4],
    [4, 4, 4],
    [3, 3, 3]
  ],

  "maxProcs": 23,
  "mdTemperatureRange": [100, 800],
  "mdPressureRange": [0, 5000],
  "mode": "cfg",
  "selectThreshold": 2.1,
  "breakThreshold": 10.0,
  "mlpBinary": "/global/home/hpc5146/mlip-3/bin/mlp",
  "pseudopotentialDirectory": "/global/home/hpc5146",
  "lmpMPIFile": "/global/home/hpc5146/interface-lammps-mlip-3/lmp_mpi",
  "baseLatticeParameter": 4.76757,
  "baseEnergyReferences": [-1485.20896221133, -1536.644847],
  "ecutwfc": 90,
  "ecutrho": 450,
  "elements": ["Na", "K"],
  "atomicWeights": [22.989769, 39.0983],
  "pseudopotentials": [
    "Na.pbe-spn-kjpaw_psl.1.0.0.UPF",
    "K.pbe-spn-kjpaw_psl.1.0.0.UPF"
  ]
}