element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:48:15 -407.245983 0.9982 BFGS: 1 16:48:15 -407.411131 0.8105 BFGS: 2 16:48:16 -407.616177 0.7695 BFGS: 3 16:48:16 -407.652179 0.7659 BFGS: 4 16:48:16 -407.771348 0.7514 BFGS: 5 16:48:16 -407.881288 0.7369 BFGS: 6 16:48:16 -407.984665 0.7224 BFGS: 7 16:48:16 -408.083073 0.7078 BFGS: 8 16:48:16 -408.177523 0.6932 BFGS: 9 16:48:17 -408.268675 0.6785 BFGS: 10 16:48:17 -408.356971 0.6637 BFGS: 11 16:48:18 -408.442706 0.6488 BFGS: 12 16:48:19 -408.526079 0.6338 BFGS: 13 16:48:19 -408.607227 0.6186 BFGS: 14 16:48:20 -408.686237 0.6032 BFGS: 15 16:48:21 -408.763170 0.5877 BFGS: 16 16:48:22 -408.838065 0.5719 BFGS: 17 16:48:22 -408.910948 0.5560 BFGS: 18 16:48:23 -408.981835 0.5399 BFGS: 19 16:48:23 -409.050737 0.5236 BFGS: 20 16:48:24 -409.117664 0.5072 BFGS: 21 16:48:24 -409.182619 0.4906 BFGS: 22 16:48:25 -409.245606 0.4739 BFGS: 23 16:48:25 -409.306626 0.4570 BFGS: 24 16:48:26 -409.365677 0.4400 BFGS: 25 16:48:26 -409.422756 0.4230 BFGS: 26 16:48:26 -409.477855 0.4058 BFGS: 27 16:48:27 -409.530965 0.3885 BFGS: 28 16:48:27 -409.582071 0.3712 BFGS: 29 16:48:27 -409.631158 0.3539 BFGS: 30 16:48:27 -409.678205 0.3364 BFGS: 31 16:48:28 -409.723188 0.3190 BFGS: 32 16:48:28 -409.766081 0.3015 BFGS: 33 16:48:28 -409.806854 0.2839 BFGS: 34 16:48:28 -409.845473 0.2664 BFGS: 35 16:48:29 -409.881903 0.2488 BFGS: 36 16:48:29 -409.916105 0.2311 BFGS: 37 16:48:29 -409.948038 0.2135 BFGS: 38 16:48:30 -409.977658 0.1958 BFGS: 39 16:48:30 -410.004918 0.1781 BFGS: 40 16:48:31 -410.029768 0.1604 BFGS: 41 16:48:31 -410.052156 0.1427 BFGS: 42 16:48:31 -410.072026 0.1263 BFGS: 43 16:48:31 -410.089317 0.1134 BFGS: 44 16:48:31 -410.103965 0.0995 BFGS: 45 16:48:32 -410.115902 0.0843 BFGS: 46 16:48:32 -410.125053 0.0675 BFGS: 47 16:48:32 -410.131352 0.0484 BFGS: 48 16:48:32 -410.134801 0.0472 BFGS: 49 16:48:33 -410.136026 0.0487 BFGS: 50 16:48:33 -410.139875 0.0433 BFGS: 51 16:48:33 -410.141134 0.0336 BFGS: 52 16:48:34 -410.141546 0.0361 BFGS: 53 16:48:34 -410.141732 0.0382 BFGS: 54 16:48:34 -410.142133 0.0401 BFGS: 55 16:48:35 -410.142669 0.0392 BFGS: 56 16:48:35 -410.143186 0.0345 BFGS: 57 16:48:35 -410.143452 0.0297 BFGS: 58 16:48:36 -410.143597 0.0306 BFGS: 59 16:48:36 -410.143782 0.0320 BFGS: 60 16:48:36 -410.144094 0.0321 BFGS: 61 16:48:37 -410.144478 0.0297 BFGS: 62 16:48:37 -410.144800 0.0264 BFGS: 63 16:48:37 -410.145031 0.0286 BFGS: 64 16:48:38 -410.145293 0.0300 BFGS: 65 16:48:38 -410.145722 0.0299 BFGS: 66 16:48:39 -410.146348 0.0266 BFGS: 67 16:48:39 -410.147007 0.0201 BFGS: 68 16:48:39 -410.147515 0.0206 BFGS: 69 16:48:40 -410.147939 0.0194 BFGS: 70 16:48:40 -410.148474 0.0176 BFGS: 71 16:48:41 -410.149222 0.0199 BFGS: 72 16:48:41 -410.150058 0.0232 BFGS: 73 16:48:41 -410.150694 0.0224 BFGS: 74 16:48:42 -410.151014 0.0150 BFGS: 75 16:48:42 -410.151132 0.0069 BFGS: 76 16:48:43 -410.151169 0.0050 BFGS: 77 16:48:43 -410.151181 0.0034 BFGS: 78 16:48:44 -410.151187 0.0020 BFGS: 79 16:48:44 -410.151193 0.0027 BFGS: 80 16:48:45 -410.151199 0.0027 BFGS: 81 16:48:45 -410.151204 0.0025 BFGS: 82 16:48:45 -410.151209 0.0024 BFGS: 83 16:48:46 -410.151213 0.0016 BFGS: 84 16:48:46 -410.151215 0.0012 BFGS: 85 16:48:46 -410.151216 0.0010 BFGS: 86 16:48:47 -410.151217 0.0006 BFGS: 87 16:48:47 -410.151217 0.0004 BFGS: 88 16:48:47 -410.151217 0.0004 BFGS: 89 16:48:47 -410.151217 0.0005 BFGS: 90 16:48:48 -410.151217 0.0005 BFGS: 91 16:48:48 -410.151217 0.0005 BFGS: 92 16:48:48 -410.151218 0.0005 BFGS: 93 16:48:48 -410.151218 0.0004 BFGS: 94 16:48:49 -410.151218 0.0004 BFGS: 95 16:48:49 -410.151218 0.0004 BFGS: 96 16:48:49 -410.151218 0.0004 BFGS: 97 16:48:50 -410.151218 0.0004 BFGS: 98 16:48:50 -410.151218 0.0004 BFGS: 99 16:48:50 -410.151218 0.0004 BFGS: 100 16:48:50 -410.151218 0.0004 BFGS: 101 16:48:51 -410.151218 0.0004 BFGS: 102 16:48:51 -410.151219 0.0004 BFGS: 103 16:48:51 -410.151219 0.0003 BFGS: 104 16:48:52 -410.151219 0.0002 BFGS: 105 16:48:52 -410.151219 0.0001 BFGS: 106 16:48:52 -410.151219 0.0000 BFGS: 107 16:48:52 -410.151219 0.0000 BFGS: 108 16:48:53 -410.151219 0.0000 BFGS: 109 16:48:53 -410.151219 0.0000 BFGS: 110 16:48:54 -410.151219 0.0000 BFGS: 111 16:48:54 -410.151219 0.0000 BFGS: 112 16:48:54 -410.151219 0.0000 BFGS: 113 16:48:54 -410.151219 0.0000 BFGS: 114 16:48:54 -410.151219 0.0000 BFGS: 115 16:48:54 -410.151219 0.0000 BFGS: 116 16:48:55 -410.151219 0.0000 BFGS: 117 16:48:55 -410.151219 0.0000 BFGS: 118 16:48:55 -410.151219 0.0000 BFGS: 119 16:48:56 -410.151219 0.0000 BFGS: 120 16:48:56 -410.151219 0.0000 BFGS: 121 16:48:56 -410.151219 0.0000 BFGS: 122 16:48:56 -410.151219 0.0000 Minimization converged after 122 steps. Maximum force component: 8.931252995512216e-09 eV/Angstrom Maximum stress component: 4.318339737293972e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.45128703e-01 2.50000000e-01] [5.79031626e-36 8.54871297e-01 7.50000000e-01] [5.00000000e-01 6.45128703e-01 2.50000000e-01] [5.00000000e-01 3.54871297e-01 7.50000000e-01] [4.01265563e-01 1.38122874e-16 0.00000000e+00] [5.98734437e-01 1.38122874e-16 5.00000000e-01] [9.01265563e-01 5.00000000e-01 3.90747551e-38] [9.87344366e-02 5.00000000e-01 5.00000000e-01] [5.98734437e-01 1.38122874e-16 3.43648427e-37] [4.01265563e-01 1.38122874e-16 5.00000000e-01] [9.87344366e-02 5.00000000e-01 5.08401307e-37] [9.01265563e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.52132093e-01 5.58890548e-01] [7.42755448e-39 2.47867907e-01 5.88905477e-02] [3.90062649e-37 7.52132093e-01 9.41109452e-01] [3.37153447e-38 2.47867907e-01 4.41109452e-01] [5.00000000e-01 2.52132093e-01 5.58890548e-01] [5.00000000e-01 7.47867907e-01 5.88905477e-02] [5.00000000e-01 2.52132093e-01 9.41109452e-01] [5.00000000e-01 7.47867907e-01 4.41109452e-01] [9.21967083e-37 5.79243347e-01 6.28655395e-01] [2.16035841e-37 4.20756653e-01 1.28655395e-01] [0.00000000e+00 5.79243347e-01 8.71344605e-01] [2.20849305e-36 4.20756653e-01 3.71344605e-01] [5.00000000e-01 7.92433467e-02 6.28655395e-01] [5.00000000e-01 9.20756653e-01 1.28655395e-01] [5.00000000e-01 7.92433467e-02 8.71344605e-01] [5.00000000e-01 9.20756653e-01 3.71344605e-01] [1.17179977e-01 4.46847565e-02 2.50000000e-01] [8.82820023e-01 9.55315244e-01 7.50000000e-01] [8.82820023e-01 4.46847565e-02 2.50000000e-01] [1.17179977e-01 9.55315244e-01 7.50000000e-01] [6.17179977e-01 5.44684756e-01 2.50000000e-01] [3.82820023e-01 4.55315244e-01 7.50000000e-01] [3.82820023e-01 5.44684756e-01 2.50000000e-01] [6.17179977e-01 4.55315244e-01 7.50000000e-01] [4.28827421e-01 3.71750869e-01 2.50000000e-01] [5.71172579e-01 6.28249131e-01 7.50000000e-01] [5.71172579e-01 3.71750869e-01 2.50000000e-01] [4.28827421e-01 6.28249131e-01 7.50000000e-01] [9.28827421e-01 8.71750869e-01 2.50000000e-01] [7.11725788e-02 1.28249131e-01 7.50000000e-01] [7.11725788e-02 8.71750869e-01 2.50000000e-01] [9.28827421e-01 1.28249131e-01 7.50000000e-01] [6.19878147e-01 2.87308468e-01 4.40354878e-01] [3.80121853e-01 7.12691532e-01 9.40354878e-01] [3.80121853e-01 2.87308468e-01 5.96451217e-02] [6.19878147e-01 7.12691532e-01 5.59645122e-01] [1.19878147e-01 7.87308468e-01 4.40354878e-01] [8.80121853e-01 2.12691532e-01 9.40354878e-01] [8.80121853e-01 7.87308468e-01 5.96451217e-02] [1.19878147e-01 2.12691532e-01 5.59645122e-01] [3.80121853e-01 7.12691532e-01 5.59645122e-01] [6.19878147e-01 2.87308468e-01 5.96451217e-02] [6.19878147e-01 7.12691532e-01 9.40354878e-01] [3.80121853e-01 2.87308468e-01 4.40354878e-01] [8.80121853e-01 2.12691532e-01 5.59645122e-01] [1.19878147e-01 7.87308468e-01 5.96451217e-02] [1.19878147e-01 2.12691532e-01 9.40354878e-01] [8.80121853e-01 7.87308468e-01 4.40354878e-01] [6.74279250e-01 1.23309011e-01 3.71899077e-01] [3.25720750e-01 8.76690989e-01 8.71899077e-01] [3.25720750e-01 1.23309011e-01 1.28100923e-01] [6.74279250e-01 8.76690989e-01 6.28100923e-01] [1.74279250e-01 6.23309011e-01 3.71899077e-01] [8.25720750e-01 3.76690989e-01 8.71899077e-01] [8.25720750e-01 6.23309011e-01 1.28100923e-01] [1.74279250e-01 3.76690989e-01 6.28100923e-01] [3.25720750e-01 8.76690989e-01 6.28100923e-01] [6.74279250e-01 1.23309011e-01 1.28100923e-01] [6.74279250e-01 8.76690989e-01 8.71899077e-01] [3.25720750e-01 1.23309011e-01 3.71899077e-01] [8.25720750e-01 3.76690989e-01 6.28100923e-01] [1.74279250e-01 6.23309011e-01 1.28100923e-01] [1.74279250e-01 3.76690989e-01 8.71899077e-01] [8.25720750e-01 6.23309011e-01 3.71899077e-01] [8.06468117e-01 8.15987437e-02 4.41985288e-01] [1.93531883e-01 9.18401256e-01 9.41985288e-01] [1.93531883e-01 8.15987437e-02 5.80147124e-02] [8.06468117e-01 9.18401256e-01 5.58014712e-01] [3.06468117e-01 5.81598744e-01 4.41985288e-01] [6.93531883e-01 4.18401256e-01 9.41985288e-01] [6.93531883e-01 5.81598744e-01 5.80147124e-02] [3.06468117e-01 4.18401256e-01 5.58014712e-01] [1.93531883e-01 9.18401256e-01 5.58014712e-01] [8.06468117e-01 8.15987437e-02 5.80147124e-02] [8.06468117e-01 9.18401256e-01 9.41985288e-01] [1.93531883e-01 8.15987437e-02 4.41985288e-01] [6.93531883e-01 4.18401256e-01 5.58014712e-01] [3.06468117e-01 5.81598744e-01 5.80147124e-02] [3.06468117e-01 4.18401256e-01 9.41985288e-01] [6.93531883e-01 5.81598744e-01 4.41985288e-01]] cellpar = Cell([[16.34852796574843, 9.92967137264129e-38, 0.0], [-8.531253736197861e-37, 12.601161215968101, 0.0], [0.0, 0.0, 9.789026949199393]]) forces = [[ 2.14244228e-46 -3.16451268e-09 0.00000000e+00] [-2.14244228e-46 3.16451268e-09 2.41318146e-31] [ 2.14244228e-46 -3.16451268e-09 0.00000000e+00] [-2.14244228e-46 3.16451268e-09 0.00000000e+00] [-4.74590919e-09 -2.88254201e-47 -2.41318146e-31] [ 4.74590919e-09 2.88254201e-47 0.00000000e+00] [-4.74590919e-09 -2.88254201e-47 4.82636291e-31] [ 4.74590919e-09 2.88254201e-47 0.00000000e+00] [ 4.74590919e-09 2.88254201e-47 -7.23954437e-31] [-4.74590919e-09 -2.88254201e-47 0.00000000e+00] [ 4.74590919e-09 2.88254201e-47 -4.82636291e-31] [-4.74590919e-09 -2.88254201e-47 0.00000000e+00] [ 1.81361564e-46 -2.67881648e-09 -8.93125300e-09] [-1.81361564e-46 2.67881648e-09 -8.93125300e-09] [ 1.81361564e-46 -2.67881648e-09 8.93125300e-09] [-1.81361564e-46 2.67881648e-09 8.93125300e-09] [ 1.81361564e-46 -2.67881648e-09 -8.93125300e-09] [-1.81361564e-46 2.67881648e-09 -8.93125300e-09] [ 1.81361564e-46 -2.67881648e-09 8.93125300e-09] [-1.81361564e-46 2.67881648e-09 8.93125300e-09] [-1.23551491e-46 1.82492786e-09 1.00464024e-09] [ 1.23551491e-46 -1.82492786e-09 1.00464024e-09] [-1.23551491e-46 1.82492786e-09 -1.00464024e-09] [ 1.23551491e-46 -1.82492786e-09 -1.00464024e-09] [-1.23551491e-46 1.82492786e-09 1.00464024e-09] [ 1.23551491e-46 -1.82492786e-09 1.00464024e-09] [-1.23551491e-46 1.82492786e-09 -1.00464024e-09] [ 1.23551491e-46 -1.82492786e-09 -1.00464024e-09] [ 8.15623672e-09 -1.09231029e-09 0.00000000e+00] [-8.15623672e-09 1.09231029e-09 0.00000000e+00] [-8.15623672e-09 -1.09231029e-09 9.65272583e-31] [ 8.15623672e-09 1.09231029e-09 -9.65272583e-31] [ 8.15623672e-09 -1.09231029e-09 0.00000000e+00] [-8.15623672e-09 1.09231029e-09 0.00000000e+00] [-8.15623672e-09 -1.09231029e-09 4.82636291e-31] [ 8.15623672e-09 1.09231029e-09 -4.82636291e-31] [-5.96377909e-09 4.91023939e-09 9.65272583e-31] [ 5.96377909e-09 -4.91023939e-09 -9.65272583e-31] [ 5.96377909e-09 4.91023939e-09 -9.65272583e-31] [-5.96377909e-09 -4.91023939e-09 -9.65272583e-31] [-5.96377909e-09 4.91023939e-09 -2.89581775e-30] [ 5.96377909e-09 -4.91023939e-09 2.89581775e-30] [ 5.96377909e-09 4.91023939e-09 -1.93054517e-30] [-5.96377909e-09 -4.91023939e-09 1.44790887e-30] [-3.48975782e-09 5.40159858e-10 6.05997168e-09] [ 3.48975782e-09 -5.40159858e-10 6.05997168e-09] [ 3.48975782e-09 5.40159858e-10 -6.05997168e-09] [-3.48975782e-09 -5.40159858e-10 -6.05997168e-09] [-3.48975782e-09 5.40159858e-10 6.05997168e-09] [ 3.48975782e-09 -5.40159858e-10 6.05997168e-09] [ 3.48975782e-09 5.40159858e-10 -6.05997168e-09] [-3.48975782e-09 -5.40159858e-10 -6.05997168e-09] [ 3.48975782e-09 -5.40159858e-10 -6.05997168e-09] [-3.48975782e-09 5.40159858e-10 -6.05997168e-09] [-3.48975782e-09 -5.40159858e-10 6.05997168e-09] [ 3.48975782e-09 5.40159858e-10 6.05997168e-09] [ 3.48975782e-09 -5.40159858e-10 -6.05997168e-09] [-3.48975782e-09 5.40159858e-10 -6.05997168e-09] [-3.48975782e-09 -5.40159858e-10 6.05997168e-09] [ 3.48975782e-09 5.40159858e-10 6.05997168e-09] [-8.84573110e-10 -2.95226960e-09 1.16845112e-09] [ 8.84573110e-10 2.95226960e-09 1.16845112e-09] [ 8.84573110e-10 -2.95226960e-09 -1.16845112e-09] [-8.84573110e-10 2.95226960e-09 -1.16845112e-09] [-8.84573110e-10 -2.95226960e-09 1.16845112e-09] [ 8.84573110e-10 2.95226960e-09 1.16845112e-09] [ 8.84573110e-10 -2.95226960e-09 -1.16845112e-09] [-8.84573110e-10 2.95226960e-09 -1.16845112e-09] [ 8.84573110e-10 2.95226960e-09 -1.16845112e-09] [-8.84573110e-10 -2.95226960e-09 -1.16845112e-09] [-8.84573110e-10 2.95226960e-09 1.16845112e-09] [ 8.84573110e-10 -2.95226960e-09 1.16845112e-09] [ 8.84573110e-10 2.95226960e-09 -1.16845112e-09] [-8.84573110e-10 -2.95226960e-09 -1.16845112e-09] [-8.84573110e-10 2.95226960e-09 1.16845112e-09] [ 8.84573110e-10 -2.95226960e-09 1.16845112e-09] [ 3.99573480e-09 -2.55961470e-09 -2.53955179e-09] [-3.99573480e-09 2.55961470e-09 -2.53955179e-09] [-3.99573480e-09 -2.55961470e-09 2.53955179e-09] [ 3.99573480e-09 2.55961470e-09 2.53955179e-09] [ 3.99573480e-09 -2.55961470e-09 -2.53955179e-09] [-3.99573480e-09 2.55961470e-09 -2.53955179e-09] [-3.99573480e-09 -2.55961470e-09 2.53955179e-09] [ 3.99573480e-09 2.55961470e-09 2.53955179e-09] [-3.99573480e-09 2.55961470e-09 2.53955179e-09] [ 3.99573480e-09 -2.55961470e-09 2.53955179e-09] [ 3.99573480e-09 2.55961470e-09 -2.53955179e-09] [-3.99573480e-09 -2.55961470e-09 -2.53955179e-09] [-3.99573480e-09 2.55961470e-09 2.53955179e-09] [ 3.99573480e-09 -2.55961470e-09 2.53955179e-09] [ 3.99573480e-09 2.55961470e-09 -2.53955179e-09] [-3.99573480e-09 -2.55961470e-09 -2.53955179e-09]] stress = [4.31833974e-11 3.08107838e-11 5.74881597e-12 0.00000000e+00 0.00000000e+00 2.39326742e-34] energy per atom = -4.387430708486156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0