element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 19:38:11 -64.436219 0.030918 BFGS: 1 19:39:23 -64.436177 0.032814 BFGS: 2 19:40:45 -64.435049 0.065528 BFGS: 3 19:42:01 -64.430542 0.130499 BFGS: 4 19:43:27 -64.412555 0.258814 BFGS: 5 19:44:48 -64.358458 0.461190 BFGS: 6 19:46:09 -64.274607 0.655354 BFGS: 7 19:47:24 -64.162335 0.839833 BFGS: 8 19:48:37 -64.023247 1.012509 BFGS: 9 19:49:49 -63.859291 1.171016 BFGS: 10 19:50:54 -63.672761 1.313169 BFGS: 11 19:52:06 -63.466240 1.437343 BFGS: 12 19:53:19 -63.242498 1.542742 BFGS: 13 19:54:27 -63.004351 1.629508 BFGS: 14 19:55:46 -62.754526 1.698699 BFGS: 15 19:56:53 -62.495530 1.752139 BFGS: 16 19:58:04 -62.229553 1.792213 BFGS: 17 19:59:14 -61.958398 1.821641 BFGS: 18 20:00:22 -61.683451 1.843266 BFGS: 19 20:01:34 -61.405669 1.859875 BFGS: 20 20:02:40 -61.125610 1.874042 BFGS: 21 20:03:48 -60.843466 1.887998 BFGS: 22 20:04:52 -60.559132 1.903500 BFGS: 23 20:06:04 -60.272279 1.921718 BFGS: 24 20:07:13 -59.982454 1.943157 BFGS: 25 20:08:20 -59.689178 1.967651 BFGS: 26 20:09:27 -59.392040 1.994518 BFGS: 27 20:10:35 -59.090747 2.022927 BFGS: 28 20:11:42 -58.785108 2.052458 BFGS: 29 20:12:52 -58.474927 2.083673 BFGS: 30 20:13:57 -58.159841 2.118195 BFGS: 31 20:15:03 -57.839219 2.157616 BFGS: 32 20:16:10 -57.512353 2.200909 BFGS: 33 20:17:16 -57.179064 2.241675 BFGS: 34 20:18:16 -56.840531 2.268891 BFGS: 35 20:19:24 -56.499528 2.273880 BFGS: 36 20:20:26 -56.159395 2.258700 BFGS: 37 20:21:32 -55.822301 2.235867 BFGS: 38 20:22:42 -55.488342 2.218601 BFGS: 39 20:23:38 -55.156155 2.212353 BFGS: 40 20:24:29 -54.824223 2.214230 BFGS: 41 20:25:26 -54.491839 2.217047 BFGS: 42 20:26:19 -54.159453 2.213019 BFGS: 43 20:27:13 -53.828611 2.195489 BFGS: 44 20:28:15 -53.501740 2.159334 BFGS: 45 20:29:16 -53.181922 2.100991 BFGS: 46 20:30:16 -52.872651 2.018540 BFGS: 47 20:31:28 -52.577572 1.911935 BFGS: 48 20:32:36 -52.300181 1.783190 BFGS: 49 20:33:43 -52.043529 1.636147 BFGS: 50 20:35:05 -51.810045 1.474984 BFGS: 51 20:36:26 -51.601509 1.304309 BFGS: 52 20:37:44 -51.418987 1.128907 BFGS: 53 20:38:59 -51.262861 0.952982 BFGS: 54 20:40:22 -51.132961 0.779650 BFGS: 55 20:41:35 -51.028740 0.610804 BFGS: 56 20:42:54 -50.949450 0.447344 BFGS: 57 20:44:02 -50.894250 0.289634 BFGS: 58 20:45:07 -50.862256 0.137991 BFGS: 59 20:46:13 -50.852511 0.005782 BFGS: 60 20:47:20 -50.852493 0.000137 BFGS: 61 20:48:24 -50.852493 0.000000 BFGS: 62 20:49:23 -50.852493 0.000000 Minimization converged after 62 steps. Maximum force component: 3.108418745917484e-16 eV/Angstrom Maximum stress component: 1.0074562014546377e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 7.79451357e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.48466925e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.48588691e-34 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [5.26839670e-34 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 7.42334626e-34] [5.00000000e-01 4.82517507e-33 7.50000000e-01] [5.00000000e-01 2.78375485e-33 2.50000000e-01]] cellpar = Cell([[8.302153245153624, 2.1517603952153933e-32, 1.5289099464606687e-32], [2.1717651693818e-32, 8.302153245153624, -3.3608881623366366e-17], [-1.348883797997099e-32, -3.3608881623366446e-17, 8.302153245153624]]) forces = [[ 8.40113175e-18 5.25070734e-19 -4.50060629e-19] [-1.32017785e-17 3.00040419e-19 3.75050524e-19] [-3.00040419e-19 2.55634437e-16 7.50101049e-19] [-6.55974786e-49 -2.50833791e-16 -1.12515157e-19] [ 6.00080839e-19 -4.50060629e-19 -2.31631204e-16] [ 3.00040419e-19 3.75050524e-19 3.10841875e-16] [-6.24579686e-49 -2.38832174e-16 -1.12515157e-19] [-3.00040419e-19 1.95626354e-16 7.50101049e-19] [ 4.80064671e-18 3.00040419e-19 3.75050524e-19] [ 3.60048503e-17 5.25070734e-19 -4.50060629e-19] [ 6.00080839e-19 -4.50060629e-19 -1.92025868e-16] [ 3.00040419e-19 3.75050524e-19 2.64035569e-16]] stress = [-1.00745620e-13 -1.00745620e-13 -1.00745620e-13 8.38933448e-21 4.19466724e-21 5.10488816e-38] energy per atom = 1.0156339117976738 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0