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 14:26:14 -156.578748 2.152034 BFGS: 1 14:26:14 -156.461736 1.651771 BFGS: 2 14:26:14 -156.632245 1.220807 BFGS: 3 14:26:15 -156.132564 6.972591 BFGS: 4 14:26:15 -156.730868 0.929612 BFGS: 5 14:26:15 -156.770304 0.689609 BFGS: 6 14:26:15 -156.785908 1.352843 BFGS: 7 14:26:15 -156.804578 0.303455 BFGS: 8 14:26:15 -156.810412 0.265667 BFGS: 9 14:26:15 -156.834622 0.640323 BFGS: 10 14:26:15 -156.856882 0.795561 BFGS: 11 14:26:15 -156.886619 0.631504 BFGS: 12 14:26:15 -156.913260 0.516897 BFGS: 13 14:26:16 -156.937659 0.426675 BFGS: 14 14:26:16 -156.960243 0.369524 BFGS: 15 14:26:16 -156.981164 0.363098 BFGS: 16 14:26:16 -157.001036 0.413945 BFGS: 17 14:26:16 -157.020655 0.507787 BFGS: 18 14:26:16 -157.039708 0.567658 BFGS: 19 14:26:16 -157.055628 0.487958 BFGS: 20 14:26:16 -157.080685 0.528735 BFGS: 21 14:26:16 -157.107486 0.405076 BFGS: 22 14:26:16 -157.125792 0.315572 BFGS: 23 14:26:16 -157.144244 0.297245 BFGS: 24 14:26:16 -157.155518 0.287334 BFGS: 25 14:26:16 -157.167131 0.207727 BFGS: 26 14:26:16 -157.175428 0.143548 BFGS: 27 14:26:16 -157.180290 0.185374 BFGS: 28 14:26:16 -157.184239 0.179830 BFGS: 29 14:26:17 -157.187838 0.157352 BFGS: 30 14:26:17 -157.189738 0.123758 BFGS: 31 14:26:17 -157.190916 0.102356 BFGS: 32 14:26:17 -157.192093 0.084956 BFGS: 33 14:26:17 -157.193395 0.076417 BFGS: 34 14:26:17 -157.194542 0.075726 BFGS: 35 14:26:17 -157.195512 0.080665 BFGS: 36 14:26:17 -157.196647 0.094949 BFGS: 37 14:26:17 -157.198280 0.108934 BFGS: 38 14:26:17 -157.200056 0.110108 BFGS: 39 14:26:18 -157.196124 0.238633 BFGS: 40 14:26:18 -157.200501 0.133684 BFGS: 41 14:26:18 -157.204363 0.053451 BFGS: 42 14:26:18 -157.204453 0.041104 BFGS: 43 14:26:19 -157.204580 0.048108 BFGS: 44 14:26:19 -157.204801 0.077509 BFGS: 45 14:26:19 -157.205228 0.089176 BFGS: 46 14:26:19 -157.205575 0.086507 BFGS: 47 14:26:19 -157.206100 0.057152 BFGS: 48 14:26:19 -157.206785 0.057539 BFGS: 49 14:26:19 -157.209308 0.107666 BFGS: 50 14:26:19 -157.212034 0.132745 BFGS: 51 14:26:19 -157.214991 0.143614 BFGS: 52 14:26:19 -157.218102 0.145516 BFGS: 53 14:26:19 -157.221270 0.141325 BFGS: 54 14:26:20 -157.224399 0.132736 BFGS: 55 14:26:20 -157.227411 0.134257 BFGS: 56 14:26:20 -157.230253 0.136881 BFGS: 57 14:26:20 -157.232902 0.138407 BFGS: 58 14:26:20 -157.235373 0.138493 BFGS: 59 14:26:20 -157.237745 0.135315 BFGS: 60 14:26:20 -157.240827 0.124654 BFGS: 61 14:26:20 -157.271836 0.688598 BFGS: 62 14:26:20 -155.059665 8.292817 BFGS: 63 14:26:20 -157.274392 1.399650 BFGS: 64 14:26:21 -157.281095 0.663157 BFGS: 65 14:26:21 -157.289984 0.287945 BFGS: 66 14:26:21 -157.294983 0.377978 BFGS: 67 14:26:21 -157.300088 0.336164 BFGS: 68 14:26:21 -157.305505 0.146344 BFGS: 69 14:26:22 -157.309043 0.095411 BFGS: 70 14:26:22 -157.311506 0.095693 BFGS: 71 14:26:22 -157.313625 0.111892 BFGS: 72 14:26:22 -157.315450 0.131166 BFGS: 73 14:26:22 -157.316876 0.136768 BFGS: 74 14:26:24 -157.318288 0.152450 BFGS: 75 14:26:24 -157.320726 0.189778 BFGS: 76 14:26:25 -157.324606 0.263398 BFGS: 77 14:26:25 -157.329029 0.345580 BFGS: 78 14:26:26 -157.333855 0.390014 BFGS: 79 14:26:26 -157.338873 0.424779 BFGS: 80 14:26:27 -157.344042 0.443125 BFGS: 81 14:26:27 -157.349272 0.456256 BFGS: 82 14:26:28 -157.354547 0.460152 BFGS: 83 14:26:28 -157.359806 0.461074 BFGS: 84 14:26:28 -157.365036 0.455741 BFGS: 85 14:26:29 -157.370186 0.448861 BFGS: 86 14:26:29 -157.375250 0.437052 BFGS: 87 14:26:30 -157.380177 0.424858 BFGS: 88 14:26:30 -157.384968 0.408003 BFGS: 89 14:26:30 -157.389569 0.392112 BFGS: 90 14:26:31 -157.393996 0.370408 BFGS: 91 14:26:31 -157.398170 0.352358 BFGS: 92 14:26:31 -157.402147 0.324681 BFGS: 93 14:26:31 -157.405782 0.307380 BFGS: 94 14:26:31 -157.409334 0.267907 BFGS: 95 14:26:32 -157.413363 0.237484 BFGS: 96 14:26:32 -157.416560 0.236681 BFGS: 97 14:26:32 -157.419934 0.132581 BFGS: 98 14:26:33 -157.422016 0.178367 BFGS: 99 14:26:33 -157.424075 0.098642 BFGS: 100 14:26:33 -157.425401 0.099494 BFGS: 101 14:26:34 -157.426472 0.090403 BFGS: 102 14:26:34 -157.427240 0.087983 BFGS: 103 14:26:34 -157.427846 0.081679 BFGS: 104 14:26:35 -157.428317 0.081083 BFGS: 105 14:26:35 -157.428636 0.075156 BFGS: 106 14:26:35 -157.428852 0.083573 BFGS: 107 14:26:35 -157.429116 0.093087 BFGS: 108 14:26:36 -157.429235 0.088362 BFGS: 109 14:26:36 -157.429431 0.101345 BFGS: 110 14:26:36 -157.429816 0.131756 BFGS: 111 14:26:37 -157.430404 0.150321 BFGS: 112 14:26:37 -157.431675 0.134854 BFGS: 113 14:26:37 -157.433428 0.103112 BFGS: 114 14:26:38 -157.434744 0.032935 BFGS: 115 14:26:38 -157.435042 0.037461 BFGS: 116 14:26:38 -157.435015 0.042918 BFGS: 117 14:26:38 -157.434983 0.043596 BFGS: 118 14:26:39 -157.434975 0.046682 BFGS: 119 14:26:39 -157.434992 0.045475 BFGS: 120 14:26:40 -157.435025 0.045048 BFGS: 121 14:26:40 -157.435064 0.041096 BFGS: 122 14:26:40 -157.435083 0.040767 BFGS: 123 14:26:40 -157.435154 0.032228 BFGS: 124 14:26:40 -157.435191 0.032482 BFGS: 125 14:26:41 -157.435318 0.062798 BFGS: 126 14:26:41 -157.435519 0.102550 BFGS: 127 14:26:41 -157.435932 0.161363 BFGS: 128 14:26:41 -157.436586 0.211777 BFGS: 129 14:26:42 -157.437309 0.197248 BFGS: 130 14:26:42 -157.437612 0.097210 BFGS: 131 14:26:42 -157.437556 0.017203 BFGS: 132 14:26:42 -157.437511 0.000344 BFGS: 133 14:26:43 -157.437506 0.000345 BFGS: 134 14:26:43 -157.437507 0.000039 BFGS: 135 14:26:43 -157.437507 0.000003 BFGS: 136 14:26:44 -157.437507 0.000000 BFGS: 137 14:26:44 -157.437507 0.000000 BFGS: 138 14:26:44 -157.437507 0.000000 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