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 09:43:33 -407.245983 0.998231 BFGS: 1 09:43:33 -407.411131 0.810530 BFGS: 2 09:43:33 -407.616177 0.769529 BFGS: 3 09:43:33 -407.652179 0.765894 BFGS: 4 09:43:33 -407.771348 0.751435 BFGS: 5 09:43:33 -407.881288 0.736915 BFGS: 6 09:43:33 -407.984665 0.722368 BFGS: 7 09:43:33 -408.083073 0.707794 BFGS: 8 09:43:33 -408.177523 0.693175 BFGS: 9 09:43:34 -408.268675 0.678488 BFGS: 10 09:43:34 -408.356971 0.663706 BFGS: 11 09:43:34 -408.442706 0.648807 BFGS: 12 09:43:35 -408.526079 0.633768 BFGS: 13 09:43:35 -408.607227 0.618571 BFGS: 14 09:43:35 -408.686237 0.603202 BFGS: 15 09:43:35 -408.763170 0.587653 BFGS: 16 09:43:36 -408.838065 0.571918 BFGS: 17 09:43:36 -408.910948 0.555999 BFGS: 18 09:43:37 -408.981835 0.539898 BFGS: 19 09:43:38 -409.050737 0.523623 BFGS: 20 09:43:39 -409.117664 0.507183 BFGS: 21 09:43:40 -409.182619 0.490591 BFGS: 22 09:43:41 -409.245606 0.473859 BFGS: 23 09:43:42 -409.306626 0.456999 BFGS: 24 09:43:42 -409.365677 0.440026 BFGS: 25 09:43:42 -409.422756 0.422952 BFGS: 26 09:43:43 -409.477855 0.405788 BFGS: 27 09:43:43 -409.530965 0.388545 BFGS: 28 09:43:44 -409.582071 0.371234 BFGS: 29 09:43:44 -409.631158 0.353864 BFGS: 30 09:43:45 -409.678205 0.336441 BFGS: 31 09:43:46 -409.723188 0.318973 BFGS: 32 09:43:46 -409.766081 0.301465 BFGS: 33 09:43:47 -409.806854 0.283923 BFGS: 34 09:43:48 -409.845473 0.266350 BFGS: 35 09:43:49 -409.881903 0.248750 BFGS: 36 09:43:50 -409.916105 0.231127 BFGS: 37 09:43:51 -409.948038 0.213482 BFGS: 38 09:43:52 -409.977658 0.195818 BFGS: 39 09:43:53 -410.004918 0.178137 BFGS: 40 09:43:54 -410.029768 0.160440 BFGS: 41 09:43:55 -410.052156 0.142728 BFGS: 42 09:43:55 -410.072026 0.126266 BFGS: 43 09:43:56 -410.089317 0.113406 BFGS: 44 09:43:57 -410.103965 0.099483 BFGS: 45 09:43:58 -410.115902 0.084300 BFGS: 46 09:43:59 -410.125053 0.067512 BFGS: 47 09:44:00 -410.131352 0.048392 BFGS: 48 09:44:01 -410.134801 0.047182 BFGS: 49 09:44:02 -410.136026 0.048710 BFGS: 50 09:44:03 -410.139875 0.043316 BFGS: 51 09:44:03 -410.141134 0.033585 BFGS: 52 09:44:04 -410.141546 0.036089 BFGS: 53 09:44:05 -410.141732 0.038227 BFGS: 54 09:44:06 -410.142133 0.040072 BFGS: 55 09:44:06 -410.142669 0.039156 BFGS: 56 09:44:07 -410.143186 0.034543 BFGS: 57 09:44:08 -410.143452 0.029716 BFGS: 58 09:44:09 -410.143597 0.030566 BFGS: 59 09:44:10 -410.143782 0.031981 BFGS: 60 09:44:11 -410.144094 0.032119 BFGS: 61 09:44:12 -410.144478 0.029668 BFGS: 62 09:44:13 -410.144800 0.026413 BFGS: 63 09:44:14 -410.145031 0.028624 BFGS: 64 09:44:15 -410.145293 0.029992 BFGS: 65 09:44:16 -410.145722 0.029870 BFGS: 66 09:44:17 -410.146348 0.026588 BFGS: 67 09:44:18 -410.147007 0.020137 BFGS: 68 09:44:19 -410.147515 0.020611 BFGS: 69 09:44:19 -410.147939 0.019421 BFGS: 70 09:44:20 -410.148474 0.017620 BFGS: 71 09:44:21 -410.149222 0.019865 BFGS: 72 09:44:22 -410.150058 0.023171 BFGS: 73 09:44:22 -410.150694 0.022372 BFGS: 74 09:44:23 -410.151014 0.015034 BFGS: 75 09:44:24 -410.151132 0.006894 BFGS: 76 09:44:25 -410.151169 0.005035 BFGS: 77 09:44:25 -410.151181 0.003358 BFGS: 78 09:44:26 -410.151187 0.001955 BFGS: 79 09:44:26 -410.151193 0.002653 BFGS: 80 09:44:27 -410.151199 0.002722 BFGS: 81 09:44:27 -410.151204 0.002540 BFGS: 82 09:44:28 -410.151209 0.002374 BFGS: 83 09:44:28 -410.151213 0.001630 BFGS: 84 09:44:29 -410.151215 0.001185 BFGS: 85 09:44:30 -410.151216 0.000972 BFGS: 86 09:44:30 -410.151217 0.000610 BFGS: 87 09:44:31 -410.151217 0.000414 BFGS: 88 09:44:32 -410.151217 0.000418 BFGS: 89 09:44:32 -410.151217 0.000462 BFGS: 90 09:44:33 -410.151217 0.000481 BFGS: 91 09:44:33 -410.151217 0.000475 BFGS: 92 09:44:34 -410.151218 0.000453 BFGS: 93 09:44:35 -410.151218 0.000433 BFGS: 94 09:44:35 -410.151218 0.000418 BFGS: 95 09:44:36 -410.151218 0.000411 BFGS: 96 09:44:36 -410.151218 0.000414 BFGS: 97 09:44:37 -410.151218 0.000422 BFGS: 98 09:44:38 -410.151218 0.000428 BFGS: 99 09:44:38 -410.151218 0.000426 BFGS: 100 09:44:39 -410.151218 0.000394 BFGS: 101 09:44:40 -410.151218 0.000408 BFGS: 102 09:44:41 -410.151219 0.000395 BFGS: 103 09:44:42 -410.151219 0.000290 BFGS: 104 09:44:42 -410.151219 0.000163 BFGS: 105 09:44:43 -410.151219 0.000076 BFGS: 106 09:44:44 -410.151219 0.000031 BFGS: 107 09:44:45 -410.151219 0.000016 BFGS: 108 09:44:46 -410.151219 0.000010 BFGS: 109 09:44:46 -410.151219 0.000005 BFGS: 110 09:44:47 -410.151219 0.000003 BFGS: 111 09:44:48 -410.151219 0.000002 BFGS: 112 09:44:49 -410.151219 0.000001 BFGS: 113 09:44:50 -410.151219 0.000001 BFGS: 114 09:44:51 -410.151219 0.000000 BFGS: 115 09:44:52 -410.151219 0.000000 BFGS: 116 09:44:53 -410.151219 0.000000 BFGS: 117 09:44:53 -410.151219 0.000000 BFGS: 118 09:44:54 -410.151219 0.000000 BFGS: 119 09:44:55 -410.151219 0.000000 BFGS: 120 09:44:55 -410.151219 0.000000 BFGS: 121 09:44:56 -410.151219 0.000000 BFGS: 122 09:44:57 -410.151219 0.000000 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