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 05:13:42 -84.040039 0.168319 BFGS: 1 05:17:04 -84.032139 0.219962 BFGS: 2 05:19:56 -83.973160 0.446487 BFGS: 3 05:22:45 -83.743669 0.844701 BFGS: 4 05:25:40 -82.931755 1.208830 BFGS: 5 05:28:49 -81.989730 1.114398 BFGS: 6 05:31:47 -81.096666 1.146351 BFGS: 7 05:34:52 -80.178776 0.967867 BFGS: 8 05:37:52 -79.923950 0.438359 BFGS: 9 05:40:56 -79.874046 0.078126 BFGS: 10 05:44:09 -79.873322 0.077176 BFGS: 11 05:47:31 -79.872951 0.082510 BFGS: 12 05:50:47 -79.859962 0.254064 BFGS: 13 05:54:04 -79.842496 0.475359 BFGS: 14 05:57:20 -79.823618 0.374673 BFGS: 15 06:00:36 -79.757290 0.574052 BFGS: 16 06:03:58 -79.645066 0.804689 BFGS: 17 06:07:12 -79.504579 1.023231 BFGS: 18 06:10:36 -79.332123 1.232976 BFGS: 19 06:13:48 -79.129191 1.428917 BFGS: 20 06:16:52 -78.897716 1.607796 BFGS: 21 06:19:45 -78.640224 1.766820 BFGS: 22 06:22:37 -78.359669 1.903563 BFGS: 23 06:25:47 -78.059461 2.015379 BFGS: 24 06:29:06 -77.743620 2.098994 BFGS: 25 06:32:03 -77.416961 2.150858 BFGS: 26 06:35:10 -77.085077 2.168675 BFGS: 27 06:38:01 -76.753872 2.154004 BFGS: 28 06:41:08 -76.428426 2.115148 BFGS: 29 06:44:10 -76.111653 2.068033 BFGS: 30 06:47:03 -75.803125 2.033653 BFGS: 31 06:50:03 -75.498630 2.032041 BFGS: 32 06:52:57 -75.191375 2.070415 BFGS: 33 06:55:48 -74.874468 2.150032 BFGS: 34 06:58:40 -74.540917 2.268744 BFGS: 35 07:01:32 -74.184761 2.424176 BFGS: 36 07:04:26 -73.801564 2.619698 BFGS: 37 07:07:22 -73.386086 2.878204 BFGS: 38 07:10:32 -72.926735 3.246760 BFGS: 39 07:13:31 -72.402919 3.760636 BFGS: 40 07:16:37 -71.792726 4.382881 BFGS: 41 07:19:42 -71.087920 4.985102 BFGS: 42 07:22:42 -70.304954 5.393711 BFGS: 43 07:25:35 -69.484935 5.468292 BFGS: 44 07:28:37 -68.683468 5.149424 BFGS: 45 07:31:37 -67.959447 4.421023 BFGS: 46 07:34:32 -67.359433 3.477821 BFGS: 47 07:37:35 -66.844647 3.343288 BFGS: 48 07:40:42 -66.226925 4.802215 BFGS: 49 07:43:44 -65.322935 7.119741 BFGS: 50 07:46:42 -64.021654 10.321114 BFGS: 51 07:49:30 -62.150074 14.924411 BFGS: 52 07:52:23 -59.355699 23.382549 BFGS: 53 07:55:15 -54.854971 36.863453 BFGS: 54 07:58:09 -48.427216 47.977597 BFGS: 55 08:01:06 -40.656255 54.892965 BFGS: 56 08:04:01 -32.008319 59.603372 BFGS: 57 08:06:52 -22.708008 62.698321 BFGS: 58 08:09:38 -12.962608 63.728494 BFGS: 59 08:12:22 -2.995748 61.983731 BFGS: 60 08:15:06 7.158252 57.210463 BFGS: 61 08:17:48 17.572444 48.361448 BFGS: 62 08:20:24 28.677655 48.797505 BFGS: 63 08:22:57 39.624515 20.498526 BFGS: 64 08:25:34 55.972064 50.002823 BFGS: 65 08:28:11 86.037279 154.419646 BFGS: 66 08:30:48 -328.458797 5869.902698 BFGS: 67 08:33:31 60.887060 1142.401076 BFGS: 68 08:36:10 77.525504 123.165175 BFGS: 69 08:38:41 82.976109 136.196063 BFGS: 70 08:41:17 65.967014 1071.486700 BFGS: 71 08:43:50 85.264825 138.505097 BFGS: 72 08:46:26 86.344165 138.817334 BFGS: 73 08:48:59 80.640435 1088.703034 BFGS: 74 08:51:31 86.824352 139.655032 BFGS: 75 08:54:03 87.152174 143.894793 BFGS: 76 08:56:28 49.525989 1111.509078 BFGS: 77 08:58:50 87.820130 194.123811 BFGS: 78 09:01:14 88.780460 30.975237 BFGS: 79 09:03:22 88.741168 194.734227 BFGS: 80 09:05:32 88.808255 3.614985 BFGS: 81 09:07:40 88.815333 4.642275 BFGS: 82 09:09:47 88.816801 1.247089 BFGS: 83 09:11:51 88.816804 0.218102 BFGS: 84 09:13:56 88.816804 0.002575 BFGS: 85 09:16:02 88.816804 0.000040 BFGS: 86 09:18:07 88.816804 0.000002 BFGS: 87 09:20:14 88.816804 0.000000 BFGS: 88 09:22:23 88.816804 0.000000 Minimization converged after 88 steps. Maximum force component: 3.554682366116388e-10 eV/Angstrom Maximum stress component: 2.6939030681048314e-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([[5.545495629958503, -4.814404223091234e-34, 0.0], [1.8047874095501554e-33, 5.545495629958503, 0.0], [0.0, 0.0, 5.545495629958503]]) forces = [[-3.55463722e-10 -3.55466672e-10 -3.55464953e-10] [ 3.55466595e-10 3.55453050e-10 -3.55464312e-10] [ 3.55464594e-10 -3.55468237e-10 3.55462490e-10] [-3.55466595e-10 3.55457360e-10 3.55459207e-10] [-3.55466184e-10 -3.55465363e-10 -3.55465363e-10] [ 3.55466595e-10 3.55460438e-10 -3.55461464e-10] [ 3.55455923e-10 -3.55459617e-10 3.55465774e-10] [-3.55464132e-10 3.55463516e-10 3.55466595e-10] [ 3.55465363e-10 3.55465030e-10 3.55467416e-10] [-3.55466595e-10 -3.55453050e-10 3.55467595e-10] [-3.55461310e-10 3.55464953e-10 -3.55462490e-10] [ 3.55457975e-10 -3.55460643e-10 -3.55460028e-10] [ 3.55464543e-10 3.55464132e-10 3.55465363e-10] [-3.55467416e-10 -3.55448125e-10 3.55460643e-10] [-3.55454281e-10 3.55462080e-10 -3.55464953e-10] [ 3.55460849e-10 -3.55465979e-10 -3.55456334e-10]] stress = [-2.69390307e-10 -2.69390307e-10 -2.69390307e-10 0.00000000e+00 0.00000000e+00 1.18835009e-60] energy per atom = 10.80439190759958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "BC8" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.