1_data_prepare/params.json

{
  "supercell_size": [2, 2, 2],
  "n_displacements": 50,
  "displacement_groups": [
    {"range": [1, 20],  "amplitude": 0.01},
    {"range": [21, 30], "amplitude": 0.03},
    {"range": [31, 40], "amplitude": 0.05},
    {"range": [41, 50], "amplitude": 0.08}
  ],
  "random_seed": 42,
  "qe": {
    "k_uc": [6, 6, 6],
    "k_sc": [2, 2, 2]
  },
  "hpro": {
    "ecutwfn": 30,
    "conda_env": "epc_ml"
  },
  "reconstruction": {
    "method": "original",
    "nbnd": 20,
    "nbnd_sc": 160,
    "npts_per_seg": 30,
    "_comment_method": "original uses real-space H(R); band-ri requires running nscf"
  },
  "execution": {
    "mpi_np": 8,
    "run_sh": null,
    "_comment": "set run_sh to path of cluster submission script for cluster runs"
  },
  "hamiltonian": {
    "conda_env": "deeph",
    "deeph_e3_dir": "/home/apolyukhin/Development/DeepH-E3",
    "train_size": 30,
    "val_size": 10,
    "num_epoch": 3000,
    "learning_rate": 0.002,
    "cutoff_radius": 7.4,
    "lmax": 4,
    "irreps_embed": "64x0e",
    "irreps_mid": "64x0e+32x1o+16x2e+8x3o+8x4e",
    "num_blocks": 3,
    "device": "cuda"
  },
  "forces": {
    "conda_env": "deeph",
    "device": "cuda"
  },
  "paths": {
    "qe_setup": "~/scripts/tools/qe.sh",
    "siesta": "/home/apolyukhin/soft/siesta-v4.1.5/Obj/siesta",
    "conda_base": "/home/apolyukhin/anaconda3"
  }
}