element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 16:54:27 -300.916810 1.7485 BFGS: 1 16:54:27 -301.586466 1.1180 BFGS: 2 16:54:27 -302.585949 2.5138 BFGS: 3 16:54:28 -303.294184 1.3397 BFGS: 4 16:54:28 -303.648014 2.8942 BFGS: 5 16:54:29 -304.241726 1.0001 BFGS: 6 16:54:30 -304.438143 0.8287 BFGS: 7 16:54:30 -304.684181 0.4798 BFGS: 8 16:54:31 -304.730852 0.4290 BFGS: 9 16:54:31 -304.788009 0.3574 BFGS: 10 16:54:32 -304.874207 0.2888 BFGS: 11 16:54:32 -304.890099 0.2148 BFGS: 12 16:54:33 -304.891545 0.1586 BFGS: 13 16:54:33 -304.892168 0.1597 BFGS: 14 16:54:34 -304.898950 0.1526 BFGS: 15 16:54:34 -304.902784 0.1879 BFGS: 16 16:54:35 -304.905585 0.1148 BFGS: 17 16:54:35 -304.907325 0.0886 BFGS: 18 16:54:36 -304.908944 0.0944 BFGS: 19 16:54:37 -304.911772 0.2026 BFGS: 20 16:54:37 -304.914823 0.2522 BFGS: 21 16:54:38 -304.918042 0.2681 BFGS: 22 16:54:39 -304.921236 0.2662 BFGS: 23 16:54:39 -304.924260 0.2557 BFGS: 24 16:54:39 -304.927093 0.2424 BFGS: 25 16:54:40 -304.929773 0.2336 BFGS: 26 16:54:40 -304.933258 0.2147 BFGS: 27 16:54:41 -304.938360 0.1932 BFGS: 28 16:54:41 -304.949144 0.1613 BFGS: 29 16:54:42 -304.958097 0.1693 BFGS: 30 16:54:42 -304.963914 0.1885 BFGS: 31 16:54:43 -304.969571 0.2153 BFGS: 32 16:54:43 -304.974878 0.3110 BFGS: 33 16:54:44 -304.980595 0.4085 BFGS: 34 16:54:44 -304.986564 0.5019 BFGS: 35 16:54:45 -304.992768 0.5931 BFGS: 36 16:54:45 -304.998999 0.6787 BFGS: 37 16:54:45 -305.007503 0.7612 BFGS: 38 16:54:46 -305.022547 0.7775 BFGS: 39 16:54:46 -305.030875 0.8227 BFGS: 40 16:54:47 -305.036158 0.7603 BFGS: 41 16:54:47 -305.040897 0.7448 BFGS: 42 16:54:48 -305.076233 0.6650 BFGS: 43 16:54:49 -305.111447 0.5510 BFGS: 44 16:54:49 -305.142931 0.5510 BFGS: 45 16:54:50 -305.173255 0.4743 BFGS: 46 16:54:50 -305.203096 0.4587 BFGS: 47 16:54:51 -305.232734 0.4262 BFGS: 48 16:54:52 -305.261911 0.4037 BFGS: 49 16:54:52 -305.290138 0.3825 BFGS: 50 16:54:53 -305.317035 0.3680 BFGS: 51 16:54:54 -305.342177 0.3589 BFGS: 52 16:54:54 -305.365287 0.3564 BFGS: 53 16:54:55 -305.386073 0.3597 BFGS: 54 16:54:55 -305.404360 0.3683 BFGS: 55 16:54:56 -305.419966 0.3815 BFGS: 56 16:54:57 -305.435702 0.3982 BFGS: 57 16:54:57 -305.448601 0.4160 BFGS: 58 16:54:58 -305.458509 0.4334 BFGS: 59 16:54:58 -305.470359 0.4502 BFGS: 60 16:54:59 -305.479918 0.4597 BFGS: 61 16:55:00 -305.485674 0.4534 BFGS: 62 16:55:01 -305.505066 0.5892 BFGS: 63 16:55:01 -305.539738 0.4192 BFGS: 64 16:55:02 -305.556119 0.3168 BFGS: 65 16:55:03 -305.568234 0.2345 BFGS: 66 16:55:03 -305.574890 0.1705 BFGS: 67 16:55:04 -305.577902 0.1476 BFGS: 68 16:55:05 -305.578741 0.1760 BFGS: 69 16:55:05 -305.579149 0.2023 BFGS: 70 16:55:06 -305.579474 0.2203 BFGS: 71 16:55:06 -305.579935 0.2448 BFGS: 72 16:55:07 -305.580864 0.2868 BFGS: 73 16:55:07 -305.582348 0.3466 BFGS: 74 16:55:08 -305.583807 0.3894 BFGS: 75 16:55:09 -305.584837 0.4025 BFGS: 76 16:55:09 -305.585210 0.3862 BFGS: 77 16:55:10 -305.585683 0.3610 BFGS: 78 16:55:10 -305.586627 0.3262 BFGS: 79 16:55:11 -305.588828 0.2730 BFGS: 80 16:55:11 -305.591377 0.2358 BFGS: 81 16:55:12 -305.593695 0.2137 BFGS: 82 16:55:12 -305.595726 0.2008 BFGS: 83 16:55:13 -305.597284 0.1978 BFGS: 84 16:55:13 -305.598155 0.2085 BFGS: 85 16:55:14 -305.598205 0.2157 BFGS: 86 16:55:14 -305.598210 0.2204 BFGS: 87 16:55:15 -305.598204 0.2247 BFGS: 88 16:55:16 -305.598200 0.2263 BFGS: 89 16:55:16 -305.598192 0.2290 BFGS: 90 16:55:17 -305.598189 0.2300 BFGS: 91 16:55:17 -305.598182 0.2337 BFGS: 92 16:55:18 -305.598178 0.2383 BFGS: 93 16:55:19 -305.598187 0.2466 BFGS: 94 16:55:20 -305.598240 0.2595 BFGS: 95 16:55:20 -305.598431 0.2802 BFGS: 96 16:55:21 -305.599005 0.3125 BFGS: 97 16:55:22 -305.600607 0.3613 BFGS: 98 16:55:23 -305.604451 0.4218 BFGS: 99 16:55:23 -305.609921 0.4584 BFGS: 100 16:55:24 -305.616743 0.4729 BFGS: 101 16:55:25 -305.624666 0.4697 BFGS: 102 16:55:26 -305.633372 0.4512 BFGS: 103 16:55:27 -305.642494 0.4190 BFGS: 104 16:55:27 -305.651608 0.3744 BFGS: 105 16:55:28 -305.660239 0.3181 BFGS: 106 16:55:29 -305.667877 0.2509 BFGS: 107 16:55:29 -305.673994 0.1730 BFGS: 108 16:55:30 -305.677772 0.0920 BFGS: 109 16:55:31 -305.679287 0.0092 BFGS: 110 16:55:32 -305.679320 0.0035 BFGS: 111 16:55:32 -305.679337 0.0005 BFGS: 112 16:55:33 -305.679335 0.0002 BFGS: 113 16:55:34 -305.679334 0.0000 BFGS: 114 16:55:35 -305.679334 0.0000 BFGS: 115 16:55:36 -305.679334 0.0000 BFGS: 116 16:55:37 -305.679334 0.0000 BFGS: 117 16:55:38 -305.679334 0.0000 Minimization converged after 117 steps. Maximum force component: 3.065052516917503e-09 eV/Angstrom Maximum stress component: 2.704864530669791e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.81960211e-34 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.67961760e-32 7.50000000e-01] [2.32490460e-01 1.02063818e-36 6.07730866e-36] [2.67509540e-01 5.00000000e-01 1.92929158e-36] [7.67509540e-01 0.00000000e+00 3.34005700e-36] [7.32490460e-01 5.00000000e-01 1.09267308e-36] [7.67509540e-01 5.00000000e-01 5.00000000e-01] [7.32490460e-01 1.02396693e-35 5.00000000e-01] [2.32490460e-01 5.00000000e-01 5.00000000e-01] [2.67509540e-01 2.42330467e-38 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.43614706e-01] [5.00000000e-01 5.00000000e-01 6.43614706e-01] [1.00000000e+00 0.00000000e+00 3.56385294e-01] [5.00000000e-01 5.00000000e-01 3.56385294e-01] [1.00000000e+00 5.00000000e-01 8.56385294e-01] [5.00000000e-01 0.00000000e+00 8.56385294e-01] [1.00000000e+00 5.00000000e-01 1.43614706e-01] [5.00000000e-01 0.00000000e+00 1.43614706e-01] [2.50000000e-01 2.50000000e-01 6.30109441e-01] [7.50000000e-01 2.50000000e-01 3.69890559e-01] [7.50000000e-01 2.50000000e-01 8.69890559e-01] [2.50000000e-01 2.50000000e-01 1.30109441e-01] [7.50000000e-01 7.50000000e-01 6.30109441e-01] [2.50000000e-01 7.50000000e-01 3.69890559e-01] [2.50000000e-01 7.50000000e-01 8.69890559e-01] [7.50000000e-01 7.50000000e-01 1.30109441e-01] [6.97557104e-01 6.95858239e-02 8.73351623e-01] [8.02442896e-01 4.30414176e-01 8.73351623e-01] [3.02442896e-01 6.95858239e-02 1.26648377e-01] [1.97557104e-01 4.30414176e-01 1.26648377e-01] [3.02442896e-01 4.30414176e-01 6.26648377e-01] [1.97557104e-01 6.95858239e-02 6.26648377e-01] [6.97557104e-01 4.30414176e-01 3.73351623e-01] [8.02442896e-01 6.95858239e-02 3.73351623e-01] [1.97557104e-01 5.69585824e-01 8.73351623e-01] [3.02442896e-01 9.30414176e-01 8.73351623e-01] [8.02442896e-01 5.69585824e-01 1.26648377e-01] [6.97557104e-01 9.30414176e-01 1.26648377e-01] [8.02442896e-01 9.30414176e-01 6.26648377e-01] [6.97557104e-01 5.69585824e-01 6.26648377e-01] [1.97557104e-01 9.30414176e-01 3.73351623e-01] [3.02442896e-01 5.69585824e-01 3.73351623e-01]] cellpar = Cell([7.458251981232945, 8.705128756155352, 11.557395917207804]) forces = [[ 7.53090996e-28 0.00000000e+00 -4.37624535e-28] [ 3.76545498e-28 -3.84559602e-28 1.45874845e-28] [-3.76545498e-28 0.00000000e+00 0.00000000e+00] [ 9.41363745e-29 -4.39496688e-28 -1.45874845e-28] [-3.76545498e-28 4.39496688e-28 -2.91749690e-28] [-3.76545498e-28 -8.78993376e-28 -2.91749690e-28] [ 7.53090996e-28 4.39496688e-28 -4.37624535e-28] [-3.76545498e-28 0.00000000e+00 2.91749690e-28] [ 1.05808049e-09 -3.43356788e-30 9.11717781e-30] [-1.05808049e-09 3.00437189e-30 0.00000000e+00] [-1.05808049e-09 1.71678394e-30 9.11717781e-30] [ 1.05808049e-09 -1.71678394e-30 1.82343556e-29] [-1.05808049e-09 3.43356788e-30 0.00000000e+00] [ 1.05808049e-09 -3.43356788e-30 0.00000000e+00] [ 1.05808049e-09 -1.71678394e-30 0.00000000e+00] [-1.05808049e-09 1.71678394e-30 -9.11717781e-30] [ 0.00000000e+00 0.00000000e+00 -7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 -7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 -7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 -7.92121861e-10] [-2.94176170e-30 -9.27063326e-29 -4.61608325e-10] [ 0.00000000e+00 5.49370860e-29 4.61608325e-10] [ 0.00000000e+00 5.49370860e-29 4.61608325e-10] [ 1.47088085e-30 8.24056290e-29 -4.61608325e-10] [-2.94176170e-30 0.00000000e+00 -4.61608325e-10] [ 2.94176170e-30 7.55384933e-29 4.61608325e-10] [ 7.35440426e-31 3.09021109e-29 4.61608325e-10] [-5.88352341e-30 0.00000000e+00 -4.61608325e-10] [-2.87277737e-09 -1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 -1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 1.99960435e-09 -3.06505252e-09] [ 2.87277737e-09 1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 -1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 -1.99960435e-09 3.06505252e-09] [-2.87277737e-09 -1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 -1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 1.99960435e-09 -3.06505252e-09] [ 2.87277737e-09 1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 -1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 -1.99960435e-09 3.06505252e-09]] stress = [ 2.27116934e-11 -5.42949140e-12 -2.70486453e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.272312833690873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0