element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 16:40:43 -84.040039 0.168319 BFGS: 1 16:40:49 -84.032139 0.219962 BFGS: 2 16:40:56 -83.973160 0.446487 BFGS: 3 16:40:56 -83.743669 0.844701 BFGS: 4 16:41:04 -82.931755 1.208830 BFGS: 5 16:41:04 -81.989730 1.114398 BFGS: 6 16:41:06 -81.096666 1.146351 BFGS: 7 16:41:07 -80.178776 0.967867 BFGS: 8 16:41:07 -79.923950 0.438359 BFGS: 9 16:41:14 -79.874046 0.078126 BFGS: 10 16:41:21 -79.873322 0.077176 BFGS: 11 16:41:28 -79.872951 0.082510 BFGS: 12 16:41:35 -79.859962 0.254064 BFGS: 13 16:41:42 -79.842496 0.475359 BFGS: 14 16:41:42 -79.823618 0.374673 BFGS: 15 16:41:43 -79.757290 0.574052 BFGS: 16 16:41:44 -79.645066 0.804689 BFGS: 17 16:41:50 -79.504579 1.023231 BFGS: 18 16:41:56 -79.332123 1.232976 BFGS: 19 16:42:03 -79.129191 1.428917 BFGS: 20 16:42:10 -78.897716 1.607796 BFGS: 21 16:42:11 -78.640224 1.766820 BFGS: 22 16:42:11 -78.359669 1.903563 BFGS: 23 16:42:11 -78.059461 2.015379 BFGS: 24 16:42:13 -77.743620 2.098994 BFGS: 25 16:42:20 -77.416961 2.150858 BFGS: 26 16:42:27 -77.085077 2.168675 BFGS: 27 16:42:35 -76.753872 2.154004 BFGS: 28 16:42:36 -76.428426 2.115148 BFGS: 29 16:42:37 -76.111653 2.068033 BFGS: 30 16:42:37 -75.803125 2.033653 BFGS: 31 16:42:44 -75.498630 2.032041 BFGS: 32 16:42:48 -75.191375 2.070415 BFGS: 33 16:42:56 -74.874468 2.150032 BFGS: 34 16:43:03 -74.540917 2.268744 BFGS: 35 16:43:06 -74.184761 2.424176 BFGS: 36 16:43:13 -73.801564 2.619698 BFGS: 37 16:43:15 -73.386086 2.878204 BFGS: 38 16:43:16 -72.926735 3.246760 BFGS: 39 16:43:22 -72.402919 3.760636 BFGS: 40 16:43:30 -71.792726 4.382881 BFGS: 41 16:43:37 -71.087920 4.985102 BFGS: 42 16:43:44 -70.304954 5.393711 BFGS: 43 16:43:51 -69.484935 5.468292 BFGS: 44 16:43:58 -68.683468 5.149424 BFGS: 45 16:43:59 -67.959447 4.421023 BFGS: 46 16:43:59 -67.359433 3.477821 BFGS: 47 16:44:01 -66.844647 3.343288 BFGS: 48 16:44:01 -66.226925 4.802215 BFGS: 49 16:44:03 -65.322935 7.119741 BFGS: 50 16:44:11 -64.021654 10.321114 BFGS: 51 16:44:18 -62.150074 14.924411 BFGS: 52 16:44:21 -59.355699 23.382549 BFGS: 53 16:44:22 -54.854971 36.863453 BFGS: 54 16:44:29 -48.427216 47.977597 BFGS: 55 16:44:36 -40.656255 54.892965 BFGS: 56 16:44:38 -32.008319 59.603372 BFGS: 57 16:44:38 -22.708008 62.698321 BFGS: 58 16:44:45 -12.962608 63.728494 BFGS: 59 16:44:53 -2.995748 61.983731 BFGS: 60 16:45:00 7.158252 57.210463 BFGS: 61 16:45:07 17.572444 48.361448 BFGS: 62 16:45:15 28.677655 48.797505 BFGS: 63 16:45:22 39.624515 20.498526 BFGS: 64 16:45:29 55.972064 50.002823 BFGS: 65 16:45:37 86.037279 154.419646 BFGS: 66 16:45:44 -328.458797 5869.902697 BFGS: 67 16:45:52 60.887061 1142.401075 BFGS: 68 16:45:59 77.525504 123.165175 BFGS: 69 16:46:06 82.976109 136.196063 BFGS: 70 16:46:14 65.967014 1071.486700 BFGS: 71 16:46:21 85.264825 138.505097 BFGS: 72 16:46:28 86.344165 138.817334 BFGS: 73 16:46:29 80.640435 1088.703032 BFGS: 74 16:46:29 86.824352 139.655032 BFGS: 75 16:46:30 87.152174 143.894793 BFGS: 76 16:46:31 49.525989 1111.509080 BFGS: 77 16:46:38 87.820130 194.123812 BFGS: 78 16:46:45 88.780460 30.975195 BFGS: 79 16:46:45 88.741168 194.733775 BFGS: 80 16:46:46 88.808255 3.615013 BFGS: 81 16:46:53 88.815333 4.642261 BFGS: 82 16:46:54 88.816801 1.247085 BFGS: 83 16:46:54 88.816804 0.218101 BFGS: 84 16:46:54 88.816804 0.002575 BFGS: 85 16:47:02 88.816804 0.000040 BFGS: 86 16:47:04 88.816804 0.000002 BFGS: 87 16:47:04 88.816804 0.000000 BFGS: 88 16:47:05 88.816804 0.000000 Minimization converged after 88 steps. Maximum force component: 8.971884370736024e-11 eV/Angstrom Maximum stress component: 1.3017171925679278e-10 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'] basis = [[0.1377037 0.1377037 0.1377037] [0.3622963 0.8622963 0.6377037] [0.8622963 0.6377037 0.3622963] [0.6377037 0.3622963 0.8622963] [0.6377037 0.6377037 0.6377037] [0.8622963 0.3622963 0.1377037] [0.3622963 0.1377037 0.8622963] [0.1377037 0.8622963 0.3622963] [0.8622963 0.8622963 0.8622963] [0.6377037 0.1377037 0.3622963] [0.1377037 0.3622963 0.6377037] [0.3622963 0.6377037 0.1377037] [0.3622963 0.3622963 0.3622963] [0.1377037 0.6377037 0.8622963] [0.6377037 0.8622963 0.1377037] [0.8622963 0.1377037 0.6377037]] cellpar = Cell([[5.545495629958498, -4.021899959108093e-34, 0.0], [-1.388944487250485e-33, 5.545495629958498, 0.0], [0.0, 0.0, 5.545495629958498]]) forces = [[-8.97147392e-11 -8.97097882e-11 -8.97081720e-11] [ 8.97098138e-11 8.97122765e-11 -8.97097369e-11] [ 8.97045036e-11 -8.97036571e-11 8.97139183e-11] [-8.97114556e-11 8.97128922e-11 8.97149444e-11] [-8.97130974e-11 -8.97118661e-11 -8.97114556e-11] [ 8.97044780e-11 8.97081720e-11 -8.97133026e-11] [ 8.97122765e-11 -8.97081720e-11 8.97098138e-11] [-8.97116608e-11 8.97147392e-11 8.97116608e-11] [ 8.97180228e-11 8.97097882e-11 8.97073511e-11] [-8.97172019e-11 -8.97114556e-11 8.97060428e-11] [-8.97057350e-11 8.97011944e-11 -8.97163810e-11] [ 8.97114556e-11 -8.97112504e-11 -8.97100191e-11] [ 8.97188437e-11 8.97102243e-11 8.97114556e-11] [-8.97143288e-11 -8.97065302e-11 8.97108399e-11] [-8.97122765e-11 8.97139183e-11 -8.97098138e-11] [ 8.97067355e-11 -8.97143288e-11 -8.97104295e-11]] stress = [-1.30171719e-10 -1.30171719e-10 -1.30171719e-10 0.00000000e+00 0.00000000e+00 1.05756414e-59] energy per atom = 10.80439190759975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0