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 16:59:11 -4.830534 18.384980 BFGS: 1 16:59:11 -11.092692 12.732496 BFGS: 2 16:59:11 -15.255058 8.181220 BFGS: 3 16:59:11 -17.761073 4.727677 BFGS: 4 16:59:11 -18.921387 2.126875 BFGS: 5 16:59:12 -19.264254 0.844794 BFGS: 6 16:59:12 -19.294720 0.090747 BFGS: 7 16:59:12 -19.295456 0.015621 BFGS: 8 16:59:13 -19.295489 0.011072 BFGS: 9 16:59:13 -19.295515 0.014810 BFGS: 10 16:59:13 -19.295624 0.040440 BFGS: 11 16:59:13 -19.295841 0.069360 BFGS: 12 16:59:14 -19.296307 0.098650 BFGS: 13 16:59:14 -19.296972 0.098140 BFGS: 14 16:59:15 -19.297558 0.050651 BFGS: 15 16:59:15 -19.297827 0.030479 BFGS: 16 16:59:15 -19.297946 0.035204 BFGS: 17 16:59:15 -19.298120 0.061918 BFGS: 18 16:59:15 -19.298479 0.090169 BFGS: 19 16:59:15 -19.299062 0.100780 BFGS: 20 16:59:15 -19.299635 0.069448 BFGS: 21 16:59:16 -19.299912 0.022666 BFGS: 22 16:59:16 -19.299997 0.023040 BFGS: 23 16:59:16 -19.300054 0.023570 BFGS: 24 16:59:17 -19.300207 0.041539 BFGS: 25 16:59:17 -19.300574 0.069788 BFGS: 26 16:59:17 -19.301432 0.108744 BFGS: 27 16:59:18 -19.302570 0.137327 BFGS: 28 16:59:18 -19.304283 0.096889 BFGS: 29 16:59:18 -19.306001 0.182426 BFGS: 30 16:59:18 -19.303921 0.267652 BFGS: 31 16:59:18 -19.307155 0.034029 BFGS: 32 16:59:18 -19.307414 0.054675 BFGS: 33 16:59:18 -19.307841 0.082874 BFGS: 34 16:59:18 -19.308376 0.054474 BFGS: 35 16:59:18 -19.308971 0.026107 BFGS: 36 16:59:18 -19.309250 0.019772 BFGS: 37 16:59:18 -19.309375 0.030817 BFGS: 38 16:59:18 -19.309328 0.088285 BFGS: 39 16:59:18 -19.309511 0.023205 BFGS: 40 16:59:19 -19.309556 0.017086 BFGS: 41 16:59:19 -19.309693 0.016085 BFGS: 42 16:59:19 -19.309803 0.025708 BFGS: 43 16:59:20 -19.309944 0.028480 BFGS: 44 16:59:20 -19.310045 0.021760 BFGS: 45 16:59:20 -19.310127 0.019925 BFGS: 46 16:59:21 -19.310172 0.020289 BFGS: 47 16:59:21 -19.310243 0.019963 BFGS: 48 16:59:21 -19.310401 0.026347 BFGS: 49 16:59:22 -19.310772 0.050030 BFGS: 50 16:59:22 -19.311527 0.094489 BFGS: 51 16:59:23 -19.312636 0.115222 BFGS: 52 16:59:23 -19.313884 0.102715 BFGS: 53 16:59:24 -19.314967 0.091800 BFGS: 54 16:59:24 -19.315245 0.086576 BFGS: 55 16:59:24 -19.315795 0.034998 BFGS: 56 16:59:25 -19.315897 0.024108 BFGS: 57 16:59:25 -19.316074 0.032326 BFGS: 58 16:59:25 -19.316331 0.053313 BFGS: 59 16:59:26 -19.317189 0.099180 BFGS: 60 16:59:26 -19.318513 0.126312 BFGS: 61 16:59:26 -19.320167 0.112708 BFGS: 62 16:59:27 -19.321297 0.063657 BFGS: 63 16:59:27 -19.321951 0.052530 BFGS: 64 16:59:28 -19.322615 0.050338 BFGS: 65 16:59:28 -19.323805 0.077657 BFGS: 66 16:59:28 -19.325702 0.106780 BFGS: 67 16:59:29 -19.327756 0.098808 BFGS: 68 16:59:29 -19.330590 0.107424 BFGS: 69 16:59:30 -19.332161 0.068092 BFGS: 70 16:59:30 -19.332632 0.111020 BFGS: 71 16:59:31 -19.333703 0.095747 BFGS: 72 16:59:31 -19.334019 0.030845 BFGS: 73 16:59:31 -19.334293 0.026312 BFGS: 74 16:59:31 -19.334618 0.025087 BFGS: 75 16:59:32 -19.334797 0.026476 BFGS: 76 16:59:32 -19.334958 0.020383 BFGS: 77 16:59:33 -19.335010 0.016618 BFGS: 78 16:59:33 -19.335034 0.017644 BFGS: 79 16:59:34 -19.335053 0.017802 BFGS: 80 16:59:34 -19.335141 0.025899 BFGS: 81 16:59:35 -19.335295 0.040857 BFGS: 82 16:59:35 -19.335691 0.072593 BFGS: 83 16:59:36 -19.336411 0.101564 BFGS: 84 16:59:36 -19.337200 0.111194 BFGS: 85 16:59:37 -19.338053 0.107240 BFGS: 86 16:59:37 -19.338908 0.092215 BFGS: 87 16:59:38 -19.339656 0.064665 BFGS: 88 16:59:38 -19.340120 0.026288 BFGS: 89 16:59:38 -19.340157 0.009932 BFGS: 90 16:59:39 -19.340188 0.016143 BFGS: 91 16:59:39 -19.340205 0.011611 BFGS: 92 16:59:39 -19.340243 0.010219 BFGS: 93 16:59:40 -19.340275 0.014953 BFGS: 94 16:59:40 -19.340344 0.018393 BFGS: 95 16:59:41 -19.340426 0.024498 BFGS: 96 16:59:41 -19.340527 0.030302 BFGS: 97 16:59:41 -19.340691 0.037598 BFGS: 98 16:59:42 -19.340975 0.016131 BFGS: 99 16:59:42 -19.341297 0.054596 BFGS: 100 16:59:43 -19.341459 0.016857 BFGS: 101 16:59:44 -19.341807 0.051390 BFGS: 102 16:59:44 -19.342014 0.059525 BFGS: 103 16:59:44 -19.342247 0.079387 BFGS: 104 16:59:45 -19.342606 0.071420 BFGS: 105 16:59:46 -19.342998 0.090523 BFGS: 106 16:59:46 -19.343242 0.044715 BFGS: 107 16:59:46 -19.343466 0.011107 BFGS: 108 16:59:47 -19.343558 0.037022 BFGS: 109 16:59:47 -19.343598 0.012813 BFGS: 110 16:59:48 -19.343615 0.010137 BFGS: 111 16:59:48 -19.343638 0.006243 BFGS: 112 16:59:49 -19.343657 0.007751 BFGS: 113 16:59:49 -19.343685 0.012894 BFGS: 114 16:59:49 -19.343726 0.017775 BFGS: 115 16:59:50 -19.343811 0.023163 BFGS: 116 16:59:50 -19.343971 0.026210 BFGS: 117 16:59:51 -19.344202 0.041901 BFGS: 118 16:59:51 -19.344307 0.020349 BFGS: 119 16:59:52 -19.344482 0.052812 BFGS: 120 16:59:53 -19.344617 0.038076 BFGS: 121 16:59:53 -19.344624 0.066017 BFGS: 122 16:59:54 -19.344770 0.011249 BFGS: 123 16:59:54 -19.344796 0.003902 BFGS: 124 16:59:55 -19.344807 0.009580 BFGS: 125 16:59:55 -19.344810 0.005362 BFGS: 126 16:59:56 -19.344812 0.003960 BFGS: 127 16:59:56 -19.344814 0.005697 BFGS: 128 16:59:56 -19.344821 0.010990 BFGS: 129 16:59:56 -19.344834 0.015920 BFGS: 130 16:59:57 -19.344865 0.021744 BFGS: 131 16:59:57 -19.344924 0.026722 BFGS: 132 16:59:58 -19.345016 0.031402 BFGS: 133 16:59:58 -19.345132 0.030854 BFGS: 134 16:59:59 -19.345244 0.012625 BFGS: 135 16:59:59 -19.345258 0.004810 BFGS: 136 16:59:59 -19.345262 0.001978 BFGS: 137 16:59:59 -19.345262 0.002938 BFGS: 138 17:00:00 -19.345263 0.001975 BFGS: 139 17:00:00 -19.345263 0.001854 BFGS: 140 17:00:01 -19.345264 0.002525 BFGS: 141 17:00:01 -19.345265 0.003683 BFGS: 142 17:00:02 -19.345268 0.005574 BFGS: 143 17:00:02 -19.345275 0.008304 BFGS: 144 17:00:02 -19.345291 0.012459 BFGS: 145 17:00:03 -19.345321 0.019086 BFGS: 146 17:00:03 -19.345367 0.024263 BFGS: 147 17:00:04 -19.345426 0.019816 BFGS: 148 17:00:04 -19.345468 0.020951 BFGS: 149 17:00:04 -19.345470 0.017376 BFGS: 150 17:00:05 -19.345496 0.010973 BFGS: 151 17:00:05 -19.345505 0.010816 BFGS: 152 17:00:06 -19.345519 0.008364 BFGS: 153 17:00:06 -19.345523 0.003878 BFGS: 154 17:00:06 -19.345524 0.013138 BFGS: 155 17:00:07 -19.345529 0.005291 BFGS: 156 17:00:07 -19.345530 0.002926 BFGS: 157 17:00:07 -19.345531 0.002837 BFGS: 158 17:00:08 -19.345532 0.002700 BFGS: 159 17:00:08 -19.345540 0.002508 BFGS: 160 17:00:08 -19.345556 0.003490 BFGS: 161 17:00:09 -19.345590 0.005266 BFGS: 162 17:00:09 -19.345613 0.038378 BFGS: 163 17:00:09 -19.345652 0.010739 BFGS: 164 17:00:10 -19.345671 0.010336 BFGS: 165 17:00:10 -19.345678 0.003552 BFGS: 166 17:00:10 -19.345682 0.006999 BFGS: 167 17:00:11 -19.345686 0.009980 BFGS: 168 17:00:11 -19.345695 0.015054 BFGS: 169 17:00:12 -19.345703 0.016766 BFGS: 170 17:00:12 -19.345731 0.011746 BFGS: 171 17:00:12 -19.345642 0.058770 BFGS: 172 17:00:12 -19.345742 0.006748 BFGS: 173 17:00:12 -19.345748 0.002913 BFGS: 174 17:00:12 -19.345743 0.025870 BFGS: 175 17:00:12 -19.345755 0.002281 BFGS: 176 17:00:12 -19.345756 0.004436 BFGS: 177 17:00:12 -19.345758 0.008844 BFGS: 178 17:00:12 -19.345760 0.006479 BFGS: 179 17:00:12 -19.345762 0.001043 BFGS: 180 17:00:12 -19.345762 0.000647 BFGS: 181 17:00:12 -19.345762 0.000325 BFGS: 182 17:00:12 -19.345762 0.000307 BFGS: 183 17:00:12 -19.345762 0.000329 BFGS: 184 17:00:12 -19.345762 0.000344 BFGS: 185 17:00:12 -19.345763 0.000482 BFGS: 186 17:00:12 -19.345763 0.000747 BFGS: 187 17:00:12 -19.345764 0.000975 BFGS: 188 17:00:13 -19.345765 0.001132 BFGS: 189 17:00:13 -19.345765 0.001068 BFGS: 190 17:00:13 -19.345765 0.000496 BFGS: 191 17:00:14 -19.345765 0.000085 BFGS: 192 17:00:14 -19.345765 0.000036 BFGS: 193 17:00:14 -19.345765 0.000005 BFGS: 194 17:00:15 -19.345765 0.000002 BFGS: 195 17:00:15 -19.345765 0.000000 BFGS: 196 17:00:15 -19.345765 0.000000 BFGS: 197 17:00:16 -19.345765 0.000000 BFGS: 198 17:00:16 -19.345765 0.000000 Minimization converged after 198 steps. Maximum force component: 3.968815460303024e-09 eV/Angstrom Maximum stress component: 1.0197755538139278e-10 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 0.83397682] [0.5 0.30569571 0.33397682] [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 0.22362865] [0.21384331 0.25341997 0.72362865] [0.78615669 0.25341997 0.72362865] [0.71384331 0.74658003 0.22362865] [0. 0.6781046 0.35988386] [0.5 0.3218954 0.85988386]] cellpar = Cell([4.943697791755013, 4.650173227888714, 7.057526452007739]) forces = [[ 0.00000000e+00 3.96881546e-09 -1.29282561e-09] [ 0.00000000e+00 -3.96881546e-09 -1.29282561e-09] [ 0.00000000e+00 -1.96900277e-09 -3.20962804e-09] [ 0.00000000e+00 1.96900277e-09 -3.20962804e-09] [ 0.00000000e+00 -2.02350709e-09 -2.44498087e-09] [ 0.00000000e+00 2.02350709e-09 -2.44498087e-09] [ 0.00000000e+00 1.38353223e-09 2.04539547e-09] [-6.54583573e-34 -1.38353223e-09 2.04539547e-09] [ 0.00000000e+00 5.30282271e-10 -3.70644763e-10] [ 1.90424312e-33 -5.30282271e-10 -3.70644763e-10] [ 1.52339450e-32 -5.92411595e-10 2.99892995e-10] [-7.61697249e-33 5.92411595e-10 2.99892995e-10] [-1.14450759e-09 1.11793138e-10 1.10841796e-09] [ 1.14450759e-09 -1.11793138e-10 1.10841796e-09] [-1.14450759e-09 -1.11793138e-10 1.10841796e-09] [ 1.14450759e-09 1.11793138e-10 1.10841796e-09] [ 0.00000000e+00 -2.26586628e-09 2.75595910e-09] [ 0.00000000e+00 2.26586628e-09 2.75595910e-09]] stress = [6.86308574e-11 1.01977555e-10 7.91926479e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.0669053348435207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0