element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 16:54:18 -156.578748 2.1520 BFGS: 1 16:54:18 -156.461736 1.6518 BFGS: 2 16:54:18 -156.632245 1.2208 BFGS: 3 16:54:18 -156.132564 6.9726 BFGS: 4 16:54:18 -156.730868 0.9296 BFGS: 5 16:54:18 -156.770304 0.6896 BFGS: 6 16:54:18 -156.785908 1.3528 BFGS: 7 16:54:18 -156.804578 0.3035 BFGS: 8 16:54:19 -156.810412 0.2657 BFGS: 9 16:54:19 -156.834622 0.6403 BFGS: 10 16:54:19 -156.856882 0.7956 BFGS: 11 16:54:19 -156.886619 0.6315 BFGS: 12 16:54:19 -156.913260 0.5169 BFGS: 13 16:54:19 -156.937659 0.4267 BFGS: 14 16:54:19 -156.960243 0.3695 BFGS: 15 16:54:19 -156.981164 0.3631 BFGS: 16 16:54:19 -157.001036 0.4139 BFGS: 17 16:54:19 -157.020655 0.5078 BFGS: 18 16:54:19 -157.039708 0.5677 BFGS: 19 16:54:19 -157.055628 0.4880 BFGS: 20 16:54:19 -157.080685 0.5287 BFGS: 21 16:54:19 -157.107486 0.4051 BFGS: 22 16:54:19 -157.125792 0.3156 BFGS: 23 16:54:19 -157.144244 0.2972 BFGS: 24 16:54:19 -157.155518 0.2873 BFGS: 25 16:54:19 -157.167131 0.2077 BFGS: 26 16:54:19 -157.175428 0.1435 BFGS: 27 16:54:20 -157.180290 0.1854 BFGS: 28 16:54:20 -157.184239 0.1798 BFGS: 29 16:54:20 -157.187838 0.1574 BFGS: 30 16:54:20 -157.189738 0.1238 BFGS: 31 16:54:20 -157.190916 0.1024 BFGS: 32 16:54:20 -157.192093 0.0850 BFGS: 33 16:54:20 -157.193395 0.0764 BFGS: 34 16:54:20 -157.194542 0.0757 BFGS: 35 16:54:20 -157.195512 0.0807 BFGS: 36 16:54:20 -157.196647 0.0949 BFGS: 37 16:54:20 -157.198280 0.1089 BFGS: 38 16:54:20 -157.200056 0.1101 BFGS: 39 16:54:20 -157.196124 0.2386 BFGS: 40 16:54:20 -157.200501 0.1337 BFGS: 41 16:54:20 -157.204363 0.0535 BFGS: 42 16:54:20 -157.204453 0.0411 BFGS: 43 16:54:20 -157.204580 0.0481 BFGS: 44 16:54:20 -157.204801 0.0775 BFGS: 45 16:54:20 -157.205228 0.0892 BFGS: 46 16:54:20 -157.205575 0.0865 BFGS: 47 16:54:20 -157.206100 0.0572 BFGS: 48 16:54:20 -157.206785 0.0575 BFGS: 49 16:54:20 -157.209308 0.1077 BFGS: 50 16:54:20 -157.212034 0.1327 BFGS: 51 16:54:20 -157.214991 0.1436 BFGS: 52 16:54:20 -157.218102 0.1455 BFGS: 53 16:54:20 -157.221270 0.1413 BFGS: 54 16:54:21 -157.224399 0.1327 BFGS: 55 16:54:21 -157.227411 0.1343 BFGS: 56 16:54:21 -157.230253 0.1369 BFGS: 57 16:54:21 -157.232902 0.1384 BFGS: 58 16:54:21 -157.235373 0.1385 BFGS: 59 16:54:21 -157.237745 0.1353 BFGS: 60 16:54:21 -157.240827 0.1247 BFGS: 61 16:54:21 -157.271836 0.6886 BFGS: 62 16:54:21 -155.059665 8.2928 BFGS: 63 16:54:21 -157.274392 1.3997 BFGS: 64 16:54:22 -157.281095 0.6632 BFGS: 65 16:54:22 -157.289984 0.2879 BFGS: 66 16:54:23 -157.294983 0.3780 BFGS: 67 16:54:24 -157.300088 0.3362 BFGS: 68 16:54:24 -157.305505 0.1463 BFGS: 69 16:54:24 -157.309043 0.0954 BFGS: 70 16:54:25 -157.311506 0.0957 BFGS: 71 16:54:25 -157.313625 0.1119 BFGS: 72 16:54:25 -157.315450 0.1312 BFGS: 73 16:54:26 -157.316876 0.1368 BFGS: 74 16:54:26 -157.318288 0.1524 BFGS: 75 16:54:27 -157.320726 0.1898 BFGS: 76 16:54:27 -157.324606 0.2634 BFGS: 77 16:54:28 -157.329029 0.3456 BFGS: 78 16:54:29 -157.333855 0.3900 BFGS: 79 16:54:29 -157.338873 0.4248 BFGS: 80 16:54:29 -157.344042 0.4431 BFGS: 81 16:54:30 -157.349272 0.4563 BFGS: 82 16:54:30 -157.354547 0.4602 BFGS: 83 16:54:31 -157.359806 0.4611 BFGS: 84 16:54:31 -157.365036 0.4557 BFGS: 85 16:54:32 -157.370186 0.4489 BFGS: 86 16:54:33 -157.375250 0.4371 BFGS: 87 16:54:34 -157.380177 0.4249 BFGS: 88 16:54:34 -157.384968 0.4080 BFGS: 89 16:54:34 -157.389569 0.3921 BFGS: 90 16:54:35 -157.393996 0.3704 BFGS: 91 16:54:35 -157.398170 0.3524 BFGS: 92 16:54:36 -157.402147 0.3247 BFGS: 93 16:54:37 -157.405782 0.3074 BFGS: 94 16:54:37 -157.409334 0.2679 BFGS: 95 16:54:37 -157.413363 0.2375 BFGS: 96 16:54:38 -157.416560 0.2367 BFGS: 97 16:54:39 -157.419934 0.1326 BFGS: 98 16:54:39 -157.422016 0.1784 BFGS: 99 16:54:39 -157.424075 0.0986 BFGS: 100 16:54:40 -157.425401 0.0995 BFGS: 101 16:54:41 -157.426472 0.0904 BFGS: 102 16:54:41 -157.427240 0.0880 BFGS: 103 16:54:41 -157.427846 0.0817 BFGS: 104 16:54:42 -157.428317 0.0811 BFGS: 105 16:54:42 -157.428636 0.0752 BFGS: 106 16:54:43 -157.428852 0.0836 BFGS: 107 16:54:43 -157.429116 0.0931 BFGS: 108 16:54:44 -157.429235 0.0884 BFGS: 109 16:54:44 -157.429431 0.1013 BFGS: 110 16:54:45 -157.429816 0.1318 BFGS: 111 16:54:45 -157.430404 0.1503 BFGS: 112 16:54:46 -157.431675 0.1349 BFGS: 113 16:54:46 -157.433428 0.1031 BFGS: 114 16:54:47 -157.434744 0.0329 BFGS: 115 16:54:47 -157.435042 0.0375 BFGS: 116 16:54:48 -157.435015 0.0429 BFGS: 117 16:54:48 -157.434983 0.0436 BFGS: 118 16:54:49 -157.434975 0.0467 BFGS: 119 16:54:49 -157.434992 0.0455 BFGS: 120 16:54:50 -157.435025 0.0450 BFGS: 121 16:54:51 -157.435064 0.0411 BFGS: 122 16:54:51 -157.435083 0.0408 BFGS: 123 16:54:52 -157.435154 0.0322 BFGS: 124 16:54:52 -157.435191 0.0325 BFGS: 125 16:54:53 -157.435318 0.0628 BFGS: 126 16:54:53 -157.435519 0.1025 BFGS: 127 16:54:54 -157.435932 0.1614 BFGS: 128 16:54:54 -157.436586 0.2118 BFGS: 129 16:54:55 -157.437309 0.1972 BFGS: 130 16:54:55 -157.437612 0.0972 BFGS: 131 16:54:56 -157.437556 0.0172 BFGS: 132 16:54:56 -157.437511 0.0003 BFGS: 133 16:54:57 -157.437506 0.0003 BFGS: 134 16:54:57 -157.437507 0.0000 BFGS: 135 16:54:58 -157.437507 0.0000 BFGS: 136 16:54:59 -157.437507 0.0000 BFGS: 137 16:54:59 -157.437507 0.0000 BFGS: 138 16:55:00 -157.437507 0.0000 Minimization converged after 138 steps. Maximum force component: 7.171938194751405e-09 eV/Angstrom Maximum stress component: 1.4662744925902712e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.03453718e-01] [5.00000000e-01 3.49990554e-49 1.03453718e-01] [5.00000000e-01 5.00000000e-01 6.03453718e-01] [0.00000000e+00 5.00000000e-01 6.03453718e-01] [2.50000000e-01 4.53537556e-02 5.43835545e-02] [7.50000000e-01 9.54646244e-01 5.43835545e-02] [7.50000000e-01 5.45353756e-01 5.54383554e-01] [2.50000000e-01 4.54646244e-01 5.54383554e-01] [4.01968863e-01 3.26670843e-01 1.74635191e-01] [5.98031137e-01 6.73329157e-01 1.74635191e-01] [9.01968863e-01 6.73329157e-01 1.74635191e-01] [9.80311375e-02 3.26670843e-01 1.74635191e-01] [9.01968863e-01 8.26670843e-01 6.74635191e-01] [9.80311375e-02 1.73329157e-01 6.74635191e-01] [4.01968863e-01 1.73329157e-01 6.74635191e-01] [5.98031137e-01 8.26670843e-01 6.74635191e-01] [3.88790455e-01 1.36249349e-01 9.99156170e-01] [6.11209545e-01 8.63750651e-01 9.99156170e-01] [8.88790455e-01 8.63750651e-01 9.99156170e-01] [1.11209545e-01 1.36249349e-01 9.99156170e-01] [8.88790455e-01 6.36249349e-01 4.99156170e-01] [1.11209545e-01 3.63750651e-01 4.99156170e-01] [3.88790455e-01 3.63750651e-01 4.99156170e-01] [6.11209545e-01 6.36249349e-01 4.99156170e-01]] cellpar = Cell([[10.522143292421427, 0.0, 0.0], [0.0, 7.100956649215333, -9.830246960875863e-48], [0.0, -4.475232776785748e-47, 4.870459955495176]]) forces = [[ 0.00000000e+00 3.75044430e-57 -4.08166227e-10] [ 0.00000000e+00 3.75044430e-57 -4.08166227e-10] [ 0.00000000e+00 3.75044430e-57 -4.08166227e-10] [ 0.00000000e+00 3.75044430e-57 -4.08166227e-10] [ 8.30050748e-30 -8.36710361e-10 3.40951807e-10] [-8.30050748e-30 8.36710361e-10 3.40951807e-10] [ 4.15025374e-30 -8.36710361e-10 3.40951807e-10] [-4.15025374e-30 8.36710361e-10 3.40951807e-10] [-6.82665214e-10 -6.21890291e-10 1.98965842e-09] [ 6.82665214e-10 6.21890291e-10 1.98965842e-09] [-6.82665214e-10 6.21890291e-10 1.98965842e-09] [ 6.82665214e-10 -6.21890291e-10 1.98965842e-09] [-6.82665214e-10 -6.21890291e-10 1.98965842e-09] [ 6.82665214e-10 6.21890291e-10 1.98965842e-09] [-6.82665214e-10 6.21890291e-10 1.98965842e-09] [ 6.82665214e-10 -6.21890291e-10 1.98965842e-09] [ 7.17193819e-09 1.91492871e-09 -1.95605381e-09] [-7.17193819e-09 -1.91492871e-09 -1.95605381e-09] [ 7.17193819e-09 -1.91492871e-09 -1.95605381e-09] [-7.17193819e-09 1.91492871e-09 -1.95605381e-09] [ 7.17193819e-09 1.91492871e-09 -1.95605381e-09] [-7.17193819e-09 -1.91492871e-09 -1.95605381e-09] [ 7.17193819e-09 -1.91492871e-09 -1.95605381e-09] [-7.17193819e-09 1.91492871e-09 -1.95605381e-09]] stress = [-1.46627449e-10 6.36293832e-11 1.46407310e-10 -4.82102207e-59 0.00000000e+00 0.00000000e+00] energy per atom = -6.463889488657352 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0