element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 02:38:54 -215.064837 0.2138 BFGS: 1 02:41:08 -215.078438 0.1680 BFGS: 2 02:44:07 -215.106384 0.1355 BFGS: 3 02:46:32 -215.108587 0.1340 BFGS: 4 02:49:12 -215.116554 0.1324 BFGS: 5 02:51:32 -215.117877 0.1337 BFGS: 6 02:54:05 -215.119791 0.1347 BFGS: 7 02:56:42 -215.121650 0.1329 BFGS: 8 02:59:14 -215.123560 0.1270 BFGS: 9 03:01:21 -215.124954 0.1190 BFGS: 10 03:03:48 -215.126519 0.1077 BFGS: 11 03:05:29 -215.128654 0.0908 BFGS: 12 03:07:51 -215.131217 0.0684 BFGS: 13 03:10:14 -215.133321 0.0505 BFGS: 14 03:13:02 -215.134599 0.0418 BFGS: 15 03:15:34 -215.135452 0.0494 BFGS: 16 03:17:53 -215.136299 0.0523 BFGS: 17 03:20:32 -215.137141 0.0420 BFGS: 18 03:22:51 -215.137862 0.0436 BFGS: 19 03:25:20 -215.138464 0.0456 BFGS: 20 03:27:41 -215.138971 0.0470 BFGS: 21 03:30:17 -215.139354 0.0469 BFGS: 22 03:32:53 -215.139656 0.0454 BFGS: 23 03:35:07 -215.139994 0.0425 BFGS: 24 03:37:14 -215.140481 0.0376 BFGS: 25 03:39:39 -215.141132 0.0379 BFGS: 26 03:42:12 -215.141844 0.0343 BFGS: 27 03:44:34 -215.142520 0.0447 BFGS: 28 03:46:45 -215.143159 0.0451 BFGS: 29 03:49:14 -215.143730 0.0267 BFGS: 30 03:51:24 -215.144103 0.0188 BFGS: 31 03:54:13 -215.144271 0.0125 BFGS: 32 03:56:34 -215.144345 0.0136 BFGS: 33 03:58:41 -215.144386 0.0081 BFGS: 34 04:00:36 -215.144401 0.0020 BFGS: 35 04:02:27 -215.144403 0.0005 BFGS: 36 04:04:15 -215.144404 0.0001 BFGS: 37 04:06:03 -215.144404 0.0000 BFGS: 38 04:07:59 -215.144404 0.0000 BFGS: 39 04:09:45 -215.144404 0.0000 BFGS: 40 04:11:32 -215.144404 0.0000 BFGS: 41 04:13:23 -215.144404 0.0000 Minimization converged after 41 steps. Maximum force component: 3.294649811156033e-09 eV/Angstrom Maximum stress component: 3.194966226818259e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.14366402e-01] [6.66666663e-01 3.33333337e-01 6.14366402e-01] [6.66666663e-01 3.33333337e-01 3.85633598e-01] [3.33333330e-01 6.66666670e-01 3.85633598e-01] [7.60273332e-01 3.33333361e-09 5.51747900e-37] [9.99999997e-01 7.60273339e-01 0.00000000e+00] [2.39726661e-01 2.39726668e-01 9.84356463e-37] [2.39726661e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.39726668e-01 2.54659353e-38] [7.60273332e-01 7.60273339e-01 0.00000000e+00] [8.67908135e-01 7.35816280e-01 5.00000000e-01] [2.64183720e-01 1.32091865e-01 5.00000000e-01] [8.67908135e-01 1.32091865e-01 5.00000000e-01] [1.32091858e-01 2.64183727e-01 5.00000000e-01] [7.35816273e-01 8.67908142e-01 5.00000000e-01] [1.32091858e-01 8.67908142e-01 5.00000000e-01] [3.79249189e-01 3.33333361e-09 8.15030331e-01] [9.99999997e-01 3.79249196e-01 8.15030331e-01] [6.20750804e-01 6.20750811e-01 8.15030331e-01] [6.20750804e-01 3.33333361e-09 8.15030331e-01] [9.99999997e-01 6.20750811e-01 8.15030331e-01] [3.79249189e-01 3.79249196e-01 8.15030331e-01] [9.99999997e-01 3.79249196e-01 1.84969669e-01] [3.79249189e-01 3.33333361e-09 1.84969669e-01] [6.20750804e-01 6.20750811e-01 1.84969669e-01] [9.99999997e-01 6.20750811e-01 1.84969669e-01] [6.20750804e-01 3.33333361e-09 1.84969669e-01] [3.79249189e-01 3.79249196e-01 1.84969669e-01] [7.90998944e-01 5.81997898e-01 6.89764194e-01] [4.18002102e-01 2.09001056e-01 6.89764194e-01] [7.90998944e-01 2.09001056e-01 6.89764194e-01] [2.09001050e-01 4.18002109e-01 6.89764194e-01] [5.81997891e-01 7.90998950e-01 6.89764194e-01] [2.09001050e-01 7.90998950e-01 6.89764194e-01] [5.81997891e-01 7.90998950e-01 3.10235806e-01] [2.09001050e-01 4.18002109e-01 3.10235806e-01] [2.09001050e-01 7.90998950e-01 3.10235806e-01] [4.18002102e-01 2.09001056e-01 3.10235806e-01] [7.90998944e-01 5.81997898e-01 3.10235806e-01] [7.90998944e-01 2.09001056e-01 3.10235806e-01]] cellpar = Cell([[10.232819714014898, -1.604090076928432e-18, 1.0648511960469813e-37], [-5.116409857007449, 8.861881824683115, 7.443254630797598e-37], [2.618744054680813e-37, -9.395617975112488e-37, 10.273370727155134]]) forces = [[-1.00903393e-30 5.82566010e-31 -2.38646262e-10] [ 1.00903393e-30 -8.73849015e-31 -2.38646262e-10] [ 8.40861607e-31 -2.91283005e-31 2.38646262e-10] [-1.00903393e-30 5.82566010e-31 2.38646262e-10] [-1.27484228e-09 1.99406511e-28 -1.32663074e-47] [ 6.37421138e-10 -1.10404580e-09 -1.01303257e-30] [ 6.37421138e-10 1.10404580e-09 1.05997108e-46] [ 1.27484228e-09 -2.00717284e-28 -1.01303257e-30] [-6.37421138e-10 1.10404580e-09 9.27308009e-47] [-6.37421138e-10 -1.10404580e-09 -1.05997108e-46] [ 2.93149253e-26 -1.64724175e-09 3.37677522e-31] [ 1.42655320e-09 8.23620873e-10 5.06516283e-31] [-1.42655320e-09 8.23620873e-10 -3.37677522e-31] [ 1.77480228e-25 1.64724175e-09 1.68838761e-31] [-1.42655320e-09 -8.23620873e-10 5.06516283e-31] [ 1.42655320e-09 -8.23620873e-10 -3.37677522e-31] [-3.29464981e-09 5.16758417e-28 1.64874244e-10] [ 1.64732491e-09 -2.85325043e-09 1.64874244e-10] [ 1.64732491e-09 2.85325043e-09 1.64874244e-10] [ 3.29464981e-09 -5.17049700e-28 1.64874244e-10] [-1.64732491e-09 2.85325043e-09 1.64874244e-10] [-1.64732491e-09 -2.85325043e-09 1.64874244e-10] [ 1.64732491e-09 -2.85325043e-09 -1.64874244e-10] [-3.29464981e-09 5.17122521e-28 -1.64874244e-10] [ 1.64732491e-09 2.85325043e-09 -1.64874244e-10] [-1.64732491e-09 2.85325043e-09 -1.64874244e-10] [ 3.29464981e-09 -5.16758417e-28 -1.64874244e-10] [-1.64732491e-09 -2.85325043e-09 -1.64874244e-10] [-4.38461201e-26 -1.74592442e-09 -9.94031008e-10] [ 1.51201490e-09 8.72962209e-10 -9.94031008e-10] [-1.51201490e-09 8.72962209e-10 -9.94031008e-10] [ 3.08358310e-25 1.74592442e-09 -9.94031008e-10] [-1.51201490e-09 -8.72962209e-10 -9.94031008e-10] [ 1.51201490e-09 -8.72962209e-10 -9.94031008e-10] [-1.51201490e-09 -8.72962209e-10 9.94031008e-10] [ 4.38461201e-26 1.74592442e-09 9.94031008e-10] [ 1.51201490e-09 -8.72962209e-10 9.94031008e-10] [ 1.51201490e-09 8.72962209e-10 9.94031008e-10] [-3.08358310e-25 -1.74592442e-09 9.94031008e-10] [-1.51201490e-09 8.72962209e-10 9.94031008e-10]] stress = [ 1.15030235e-11 1.15030235e-11 3.19496623e-11 5.05450130e-33 -5.39520572e-49 4.35624317e-27] energy per atom = -3.278469099170472 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0