以我目前的parm.json为例进行说明（分小节来说明），详细解释可参考《DFT 到 MD｜超详细「深度势能」材料计算上手指南》
{
"type_map": ["Be","Cu"],
"mass_map": [9.012182, 63.546],
"init_data_prefix": "/home/zxg/BeCu/dpgennew/deepmd_file/",
"init_data_sys": [ "Be108_fcc", "Be128_hcp", "Be16_hcp", "Be32_fcc", "Be54_hcp",
"Be127_Cu1_hcp", "Be15_Cu1_hcp", "Be52_Cu2_hcp", "Be53_Cu1_hcp", "Be53_Cu1_hcp_sa_plane", "Be52_Cu2_hcp_sp_plane",
"Be31_Cu2_fcc", "Be32_Cu1_fcc",
"Be52_Cu2_cubic", "Be53_Cu1_cubic", "Be46_Cu2_tetragonal", "Be47_Cu1_tetragonal"
],
"sys_format":"abacus/stru",
"sys_configs_prefix": "/home/zxg/BeCu/dpgennew/pertub_stru_file/",
"sys_configs": [
["Be108_fcc/scale-1.000/000000/STRU"],
["Be128_hcp/scale-1.000/000000/STRU"],
["Be16_hcp/scale-1.000/000000/STRU"],
["Be32_fcc/scale-1.000/000000/STRU"],
["Be54_hcp/scale-1.000/000000/STRU"],
["Be15_Cu1_hcp/scale-1.000/000000/STRU"],
["Be52_Cu2_hcp/scale-1.000/000000/STRU"],
["Be53_Cu1_hcp/scale-1.000/000000/STRU"],
["Be53_Cu1_hcp_sa_plane/scale-1.000/000000/STRU"],
["Be52_Cu2_hcp_sp_plane/scale-1.000/000000/STRU"],
["Be31_Cu2_fcc/scale-1.000/000000/STRU"],
["Be32_Cu1_fcc/scale-1.000/000000/STRU"],
["Be52_Cu2_cubic/scale-1.000/000000/STRU"],
["Be53_Cu1_cubic/scale-1.000/000000/STRU"],
["Be46_Cu2_tetragonal/scale-1.000/000000/STRU"],
["Be47_Cu1_tetragonal/scale-1.000/000000/STRU"],
["Be127_Cu1_hcp/scale-1.000/000000/STRU"]
],
"_comment": " that's all ",
"numb_models": 4,
"default_training_param": {
"model": {
"type_map": ["Be","Cu"],
"descriptor": {
"_comment": "se_e2_a",
"type": "se_e2_a",
"sel": "auto",
"rcut_smth": 0.5,
"rcut": 6.0,
"neuron": [25, 50, 100],
"resnet_dt": true,
"seed": 1
},
"fitting_net": {
"neuron": [240, 240, 240],
"resnet_dt": false,
"seed": 1
}
},
"learning_rate": {
"type": "exp",
"start_lr": 0.001,
"stop_lr": 3.5e-8,
"decay_steps": 2000
},
"loss": {
"start_pref_e": 0.02,
"limit_pref_e": 2,
"start_pref_f": 1000,
"limit_pref_f": 1,
"start_pref_v": 0.0,
"limit_pref_v": 0.0
},
"training": {
"numb_steps": 400000,
"disp_file": "lcurve.out",
"disp_freq": 100,
"numb_test": 10,
"save_freq": 1000,
"save_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
"profiling_file": "timeline.json",
"_comment": "that's all"
}
},
"model_devi_dt": 0.002,
"model_devi_skip": 1000,
"model_devi_f_trust_lo": 0.15,
"model_devi_f_trust_hi": 0.35,
"model_devi_clean_traj": true,
"model_devi_merge_traj": true,
"_comment": "Be 0-4 ; Be(Cu) hcp 5-9; Be(Cu) fcc 10 11; Be(Cu) other 12-15",
"model_devi_jobs": [
{"sys_idx": [0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15], "temps":[50, 250, 450, 650], "press": [0, 100, 1000, 5000, 10000], "trj_freq": 10, "nsteps": 2000, "ensemble": "npt-tri", "_idx": "00"},
{"sys_idx": [0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15], "temps":[50, 250, 450, 650], "press": [0, 100, 1000, 5000, 10000], "trj_freq": 10, "nsteps": 10000, "ensemble": "npt-tri", "_idx": "01"},
{"sys_idx": [0], "temps":[50, 250, 450, 650], "press": [0, 100, 1000, 5000, 10000], "trj_freq": 10, "nsteps": 10000, "ensemble": "npt-tri", "_idx": "02"},
{"sys_idx": [0,4,7], "temps":[50, 250, 450, 650], "press": [0, 100, 1000, 5000, 10000], "trj_freq": 10, "nsteps": 10000, "ensemble": "npt-tri", "_idx": "03"},
{"sys_idx": [0], "temps":[50, 250, 450, 650], "press": [0, 100, 1000, 5000, 10000], "trj_freq": 10, "nsteps": 10000, "ensemble": "npt-tri", "_idx": "04"},
{"sys_idx": [0], "temps":[50, 250, 450, 650], "press": [0, 100, 1000, 5000, 10000], "trj_freq": 10, "nsteps": 10000, "ensemble": "npt-tri", "_idx": "05"},
{"sys_idx": [0,16], "temps":[50, 250, 450, 650], "press": [0, 100, 1000, 5000, 10000], "trj_freq": 10, "nsteps": 10000, "ensemble": "npt-tri", "_idx": "06"}
],
"fp_style": "abacus",
"shuffle_poscar": false,
"fp_task_max": 60,
"fp_task_min": 5,
"fp_accurate_threshold": 0.999,
"fp_accurate_soft_threshold": 0.998,
"fp_pp_path": "/home/zxg/BeCu/SG15_v1.0_ONCVPP_and_Orbitals/",
"fp_pp_files": ["Be_ONCV_PBE-1.0.upf","Cu_ONCV_PBE-1.0.upf"],
"fp_orb_files": ["Be_gga_10au_100Ry_4s1p.orb","Cu_gga_9au_100Ry_4s2p2d1f.orb"],
"_k_points":[5, 5, 5, 0, 0, 0],
"user_fp_params":{
"symmetry": 0,
"basis_type": "lcao",
"ecutwfc": 100,
"scf_nmax": 100,
"smearing_method": "gauss",
"smearing_sigma": 0.002,
"mixing_type": "pulay",
"mixing_beta": 0.7,
"kspacing": 0.08,
"cal_force": 1,
"cal_stress": 1
}
}
