From c803019c40caa5ca1809166ac194efc523e1c648 Mon Sep 17 00:00:00 2001 From: root Date: Wed, 26 Oct 2022 19:19:07 +0800 Subject: [PATCH] modify dpgen init.json and run_param.json --- abacus-dpks-dpgen/init.json | 11 +++++------ abacus-dpks-dpgen/run_param.json | 2 ++ 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/abacus-dpks-dpgen/init.json b/abacus-dpks-dpgen/init.json index ca7f2a0..7542b9c 100644 --- a/abacus-dpks-dpgen/init.json +++ b/abacus-dpks-dpgen/init.json @@ -2,7 +2,6 @@ "init_fp_style": "ABACUS", "stages": [1,2,3,4], "cell_type": "fcc", - "latt": 4.04, "super_cell": [1,1,1], "elements": ["H","O"], "atom_masses": [1.0079,15.9994], @@ -11,16 +10,16 @@ "potcars": ["H_ONCV_PBE-1.0.upf","O_ONCV_PBE-1.0.upf"], "orb_files": ["H_gga_6au_60Ry_2s1p.orb","O_gga_6au_60Ry_2s2p1d.orb"], "relax_incar": "./INPUT.rlx", - "relax_kpt": "./KPT", + "_relax_kpt": "./KPT", "md_incar": "./INPUT.md", - "md_kpt": "./KPT", + "_md_kpt": "./KPT", "dpks_model": "model.ptg", "dpks_descriptor": "jle.orb", "md_nstep": 10, - "scale": [1.00], + "scale": [0.98,1.00], "skip_relax": false, - "pert_numb": 2, - "pert_box": 0, + "pert_numb": 5, + "pert_box": 0.03, "pert_atom": 0.005, "coll_ndata": 5000, "_comment": "that's all" diff --git a/abacus-dpks-dpgen/run_param.json b/abacus-dpks-dpgen/run_param.json index 42866cb..0ba0277 100644 --- a/abacus-dpks-dpgen/run_param.json +++ b/abacus-dpks-dpgen/run_param.json @@ -89,6 +89,8 @@ ], "fp_style": "abacus", "shuffle_poscar": false, + "fp_accurate_threshold": 0.999, + "fp_accurate_soft_threshold": 0.997, "fp_task_max": 20, "fp_task_min": 5, "fp_pp_path": "./", -- Gitee