element(s): ['H', 'Si'] AFLOW prototype label: A8B_oP18_31_6ab_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9992', '0.99893983', '1.3804609', '0.50875063', '0.48279178', '0.99671733', '0.48267676', '0.70982599', '0.80827193', '0.77850883', '0.90502842', '0.23691888', '0.15760525', '0.29318137', '0.05648491', '0.75249436', '0.35836124', '0.2433231', '0.75295991', '0.23368985'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si'] representative atom coordinates = [[0. 0.50875063 0.48279178] [0. 0.99671733 0.48267676] [0. 0.70982599 0.80827193] [0. 0.77850883 0.90502842] [0. 0.23691888 0.15760525] [0. 0.29318137 0.05648491] [0.2433231 0.75295991 0.23368985] [0. 0.75249436 0.35836124]] spacegroup = 31 cell = [[4.9992, 0, 0], [0, 4.9939, 0], [0, 0, 6.9012]] ========================================= Step Time Energy fmax BFGS: 0 17:08:17 -4.830534 18.3850 BFGS: 1 17:08:17 -11.092692 12.7325 BFGS: 2 17:08:17 -15.255058 8.1812 BFGS: 3 17:08:17 -17.761073 4.7277 BFGS: 4 17:08:17 -18.921387 2.1269 BFGS: 5 17:08:17 -19.264254 0.8448 BFGS: 6 17:08:17 -19.294720 0.0907 BFGS: 7 17:08:17 -19.295456 0.0156 BFGS: 8 17:08:17 -19.295489 0.0111 BFGS: 9 17:08:17 -19.295515 0.0148 BFGS: 10 17:08:17 -19.295624 0.0404 BFGS: 11 17:08:17 -19.295841 0.0694 BFGS: 12 17:08:17 -19.296307 0.0986 BFGS: 13 17:08:17 -19.296972 0.0981 BFGS: 14 17:08:17 -19.297558 0.0507 BFGS: 15 17:08:17 -19.297827 0.0305 BFGS: 16 17:08:18 -19.297946 0.0352 BFGS: 17 17:08:18 -19.298120 0.0619 BFGS: 18 17:08:18 -19.298479 0.0902 BFGS: 19 17:08:18 -19.299062 0.1008 BFGS: 20 17:08:18 -19.299635 0.0694 BFGS: 21 17:08:18 -19.299912 0.0227 BFGS: 22 17:08:18 -19.299997 0.0230 BFGS: 23 17:08:18 -19.300054 0.0236 BFGS: 24 17:08:18 -19.300207 0.0415 BFGS: 25 17:08:18 -19.300574 0.0698 BFGS: 26 17:08:18 -19.301432 0.1087 BFGS: 27 17:08:18 -19.302570 0.1373 BFGS: 28 17:08:18 -19.304283 0.0969 BFGS: 29 17:08:18 -19.306001 0.1824 BFGS: 30 17:08:18 -19.303921 0.2677 BFGS: 31 17:08:18 -19.307155 0.0340 BFGS: 32 17:08:18 -19.307414 0.0547 BFGS: 33 17:08:18 -19.307841 0.0829 BFGS: 34 17:08:18 -19.308376 0.0545 BFGS: 35 17:08:18 -19.308971 0.0261 BFGS: 36 17:08:18 -19.309250 0.0198 BFGS: 37 17:08:18 -19.309375 0.0308 BFGS: 38 17:08:18 -19.309328 0.0883 BFGS: 39 17:08:18 -19.309511 0.0232 BFGS: 40 17:08:18 -19.309556 0.0171 BFGS: 41 17:08:18 -19.309693 0.0161 BFGS: 42 17:08:18 -19.309803 0.0257 BFGS: 43 17:08:18 -19.309944 0.0285 BFGS: 44 17:08:18 -19.310045 0.0218 BFGS: 45 17:08:18 -19.310127 0.0199 BFGS: 46 17:08:18 -19.310172 0.0203 BFGS: 47 17:08:19 -19.310243 0.0200 BFGS: 48 17:08:19 -19.310401 0.0263 BFGS: 49 17:08:19 -19.310772 0.0500 BFGS: 50 17:08:19 -19.311527 0.0945 BFGS: 51 17:08:19 -19.312636 0.1152 BFGS: 52 17:08:19 -19.313884 0.1027 BFGS: 53 17:08:19 -19.314967 0.0918 BFGS: 54 17:08:19 -19.315245 0.0866 BFGS: 55 17:08:19 -19.315795 0.0350 BFGS: 56 17:08:19 -19.315897 0.0241 BFGS: 57 17:08:19 -19.316074 0.0323 BFGS: 58 17:08:19 -19.316331 0.0533 BFGS: 59 17:08:19 -19.317189 0.0992 BFGS: 60 17:08:19 -19.318513 0.1263 BFGS: 61 17:08:19 -19.320167 0.1127 BFGS: 62 17:08:19 -19.321297 0.0637 BFGS: 63 17:08:19 -19.321951 0.0525 BFGS: 64 17:08:19 -19.322615 0.0503 BFGS: 65 17:08:19 -19.323805 0.0777 BFGS: 66 17:08:19 -19.325702 0.1068 BFGS: 67 17:08:19 -19.327756 0.0988 BFGS: 68 17:08:19 -19.330590 0.1074 BFGS: 69 17:08:19 -19.332161 0.0681 BFGS: 70 17:08:19 -19.332632 0.1110 BFGS: 71 17:08:19 -19.333703 0.0957 BFGS: 72 17:08:19 -19.334019 0.0308 BFGS: 73 17:08:19 -19.334293 0.0263 BFGS: 74 17:08:19 -19.334618 0.0251 BFGS: 75 17:08:19 -19.334797 0.0265 BFGS: 76 17:08:20 -19.334958 0.0204 BFGS: 77 17:08:20 -19.335010 0.0166 BFGS: 78 17:08:20 -19.335034 0.0176 BFGS: 79 17:08:20 -19.335053 0.0178 BFGS: 80 17:08:20 -19.335141 0.0259 BFGS: 81 17:08:20 -19.335295 0.0409 BFGS: 82 17:08:20 -19.335691 0.0726 BFGS: 83 17:08:20 -19.336411 0.1016 BFGS: 84 17:08:20 -19.337200 0.1112 BFGS: 85 17:08:20 -19.338053 0.1072 BFGS: 86 17:08:20 -19.338908 0.0922 BFGS: 87 17:08:20 -19.339656 0.0647 BFGS: 88 17:08:20 -19.340120 0.0263 BFGS: 89 17:08:20 -19.340157 0.0099 BFGS: 90 17:08:20 -19.340188 0.0161 BFGS: 91 17:08:20 -19.340205 0.0116 BFGS: 92 17:08:20 -19.340243 0.0102 BFGS: 93 17:08:20 -19.340275 0.0150 BFGS: 94 17:08:20 -19.340344 0.0184 BFGS: 95 17:08:20 -19.340426 0.0245 BFGS: 96 17:08:20 -19.340527 0.0303 BFGS: 97 17:08:20 -19.340691 0.0376 BFGS: 98 17:08:20 -19.340975 0.0161 BFGS: 99 17:08:20 -19.341297 0.0546 BFGS: 100 17:08:20 -19.341459 0.0169 BFGS: 101 17:08:20 -19.341807 0.0514 BFGS: 102 17:08:20 -19.342014 0.0595 BFGS: 103 17:08:20 -19.342247 0.0794 BFGS: 104 17:08:20 -19.342606 0.0714 BFGS: 105 17:08:21 -19.342998 0.0905 BFGS: 106 17:08:21 -19.343242 0.0447 BFGS: 107 17:08:21 -19.343466 0.0111 BFGS: 108 17:08:21 -19.343558 0.0370 BFGS: 109 17:08:21 -19.343598 0.0128 BFGS: 110 17:08:21 -19.343615 0.0101 BFGS: 111 17:08:21 -19.343638 0.0062 BFGS: 112 17:08:21 -19.343657 0.0077 BFGS: 113 17:08:21 -19.343685 0.0129 BFGS: 114 17:08:21 -19.343726 0.0178 BFGS: 115 17:08:21 -19.343811 0.0232 BFGS: 116 17:08:21 -19.343971 0.0262 BFGS: 117 17:08:21 -19.344202 0.0419 BFGS: 118 17:08:21 -19.344307 0.0203 BFGS: 119 17:08:21 -19.344482 0.0528 BFGS: 120 17:08:21 -19.344617 0.0381 BFGS: 121 17:08:21 -19.344624 0.0661 BFGS: 122 17:08:21 -19.344770 0.0113 BFGS: 123 17:08:21 -19.344796 0.0039 BFGS: 124 17:08:21 -19.344807 0.0096 BFGS: 125 17:08:21 -19.344810 0.0054 BFGS: 126 17:08:21 -19.344812 0.0040 BFGS: 127 17:08:21 -19.344814 0.0057 BFGS: 128 17:08:21 -19.344821 0.0110 BFGS: 129 17:08:21 -19.344834 0.0159 BFGS: 130 17:08:21 -19.344865 0.0217 BFGS: 131 17:08:21 -19.344924 0.0267 BFGS: 132 17:08:21 -19.345016 0.0314 BFGS: 133 17:08:21 -19.345132 0.0309 BFGS: 134 17:08:22 -19.345243 0.0127 BFGS: 135 17:08:22 -19.345258 0.0048 BFGS: 136 17:08:22 -19.345262 0.0020 BFGS: 137 17:08:22 -19.345262 0.0029 BFGS: 138 17:08:22 -19.345263 0.0020 BFGS: 139 17:08:22 -19.345263 0.0019 BFGS: 140 17:08:22 -19.345264 0.0025 BFGS: 141 17:08:22 -19.345265 0.0037 BFGS: 142 17:08:22 -19.345268 0.0056 BFGS: 143 17:08:22 -19.345275 0.0083 BFGS: 144 17:08:22 -19.345291 0.0125 BFGS: 145 17:08:22 -19.345321 0.0191 BFGS: 146 17:08:22 -19.345367 0.0243 BFGS: 147 17:08:22 -19.345426 0.0198 BFGS: 148 17:08:22 -19.345468 0.0209 BFGS: 149 17:08:22 -19.345470 0.0173 BFGS: 150 17:08:22 -19.345496 0.0111 BFGS: 151 17:08:22 -19.345505 0.0108 BFGS: 152 17:08:22 -19.345519 0.0085 BFGS: 153 17:08:22 -19.345523 0.0033 BFGS: 154 17:08:22 -19.345523 0.0146 BFGS: 155 17:08:22 -19.345529 0.0041 BFGS: 156 17:08:22 -19.345530 0.0029 BFGS: 157 17:08:22 -19.345531 0.0034 BFGS: 158 17:08:22 -19.345532 0.0023 BFGS: 159 17:08:22 -19.345537 0.0074 BFGS: 160 17:08:22 -19.345547 0.0025 BFGS: 161 17:08:22 -19.345558 0.0213 BFGS: 162 17:08:23 -19.345606 0.0212 BFGS: 163 17:08:23 -19.345635 0.0113 BFGS: 164 17:08:23 -19.345655 0.0051 BFGS: 165 17:08:23 -19.345667 0.0071 BFGS: 166 17:08:23 -19.345674 0.0135 BFGS: 167 17:08:23 -19.345677 0.0098 BFGS: 168 17:08:23 -19.345679 0.0068 BFGS: 169 17:08:23 -19.345682 0.0061 BFGS: 170 17:08:23 -19.345694 0.0045 BFGS: 171 17:08:23 -19.345714 0.0070 BFGS: 172 17:08:23 -19.345726 0.0193 BFGS: 173 17:08:23 -19.345741 0.0069 BFGS: 174 17:08:23 -19.345751 0.0064 BFGS: 175 17:08:23 -19.345756 0.0057 BFGS: 176 17:08:23 -19.345759 0.0034 BFGS: 177 17:08:23 -19.345761 0.0022 BFGS: 178 17:08:23 -19.345761 0.0034 BFGS: 179 17:08:23 -19.345761 0.0004 BFGS: 180 17:08:23 -19.345761 0.0003 BFGS: 181 17:08:23 -19.345761 0.0004 BFGS: 182 17:08:23 -19.345762 0.0007 BFGS: 183 17:08:23 -19.345762 0.0009 BFGS: 184 17:08:23 -19.345762 0.0014 BFGS: 185 17:08:23 -19.345763 0.0016 BFGS: 186 17:08:23 -19.345764 0.0018 BFGS: 187 17:08:23 -19.345765 0.0019 BFGS: 188 17:08:23 -19.345765 0.0009 BFGS: 189 17:08:23 -19.345765 0.0003 BFGS: 190 17:08:23 -19.345765 0.0001 BFGS: 191 17:08:24 -19.345765 0.0000 BFGS: 192 17:08:24 -19.345765 0.0000 BFGS: 193 17:08:24 -19.345765 0.0000 BFGS: 194 17:08:24 -19.345765 0.0000 BFGS: 195 17:08:24 -19.345765 0.0000 BFGS: 196 17:08:24 -19.345765 0.0000 Minimization converged after 196 steps. Maximum force component: 1.920928739347587e-09 eV/Angstrom Maximum stress component: 1.975619447568197e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si'] basis = [[0. 0.31925917 0.42988351] [0.5 0.68074083 0.92988351] [0. 0.89821929 0.55930019] [0.5 0.10178071 0.05930019] [0. 0.69430429 0.83397681] [0.5 0.30569571 0.33397681] [0. 0.79164098 0.91993065] [0.5 0.20835902 0.41993065] [0. 0.16997393 0.11763404] [0.5 0.83002607 0.61763404] [0. 0.29707316 0.05073361] [0.5 0.70292684 0.55073361] [0.28615669 0.74658003 0.22362866] [0.21384331 0.25341997 0.72362866] [0.78615669 0.25341997 0.72362866] [0.71384331 0.74658003 0.22362866] [0. 0.6781046 0.35988386] [0.5 0.3218954 0.85988386]] cellpar = Cell([4.943697790233795, 4.650173229551697, 7.057526449893117]) forces = [[ 0.00000000e+00 -2.88736943e-10 -6.19552386e-11] [ 0.00000000e+00 2.88736943e-10 -6.19552386e-11] [ 0.00000000e+00 -1.21049591e-09 -1.50572912e-09] [ 0.00000000e+00 1.21049591e-09 -1.50572912e-09] [ 0.00000000e+00 -7.55678667e-10 -1.28533390e-09] [ 0.00000000e+00 7.55678667e-10 -1.28533390e-09] [-7.61697249e-33 1.22408327e-09 1.40892373e-09] [ 3.80848624e-33 -1.22408327e-09 1.40892373e-09] [ 7.61697249e-33 -1.57260940e-09 1.30441001e-09] [-7.61697249e-33 1.57260940e-09 1.30441001e-09] [ 0.00000000e+00 1.14555376e-09 -9.98847605e-10] [ 0.00000000e+00 -1.14555376e-09 -9.98847605e-10] [-4.19148988e-10 -1.31117367e-11 2.47473994e-10] [ 4.19148988e-10 1.31117367e-11 2.47473994e-10] [-4.19148988e-10 1.31117367e-11 2.47473994e-10] [ 4.19148988e-10 -1.31117367e-11 2.47473994e-10] [ 0.00000000e+00 1.92092874e-09 6.43583469e-10] [ 0.00000000e+00 -1.92092874e-09 6.43583469e-10]] stress = [-5.94509279e-12 1.20527337e-11 1.97561945e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.0669053348434963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0