File size: 1,351 Bytes
a65f762 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 | {
"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"
}
}
|