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 15:10:32 -4.830534 18.384980 BFGS: 1 15:10:32 -11.092692 12.732496 BFGS: 2 15:10:32 -15.255058 8.181220 BFGS: 3 15:10:32 -17.761073 4.727677 BFGS: 4 15:10:32 -18.921387 2.126875 BFGS: 5 15:10:32 -19.264254 0.844794 BFGS: 6 15:10:33 -19.294720 0.090747 BFGS: 7 15:10:33 -19.295456 0.015621 BFGS: 8 15:10:33 -19.295489 0.011072 BFGS: 9 15:10:33 -19.295515 0.014810 BFGS: 10 15:10:33 -19.295624 0.040440 BFGS: 11 15:10:33 -19.295841 0.069360 BFGS: 12 15:10:33 -19.296307 0.098650 BFGS: 13 15:10:33 -19.296972 0.098140 BFGS: 14 15:10:33 -19.297558 0.050651 BFGS: 15 15:10:33 -19.297827 0.030479 BFGS: 16 15:10:33 -19.297946 0.035204 BFGS: 17 15:10:33 -19.298120 0.061918 BFGS: 18 15:10:33 -19.298479 0.090169 BFGS: 19 15:10:33 -19.299062 0.100780 BFGS: 20 15:10:33 -19.299635 0.069448 BFGS: 21 15:10:33 -19.299912 0.022666 BFGS: 22 15:10:34 -19.299997 0.023040 BFGS: 23 15:10:34 -19.300054 0.023570 BFGS: 24 15:10:34 -19.300207 0.041539 BFGS: 25 15:10:34 -19.300574 0.069788 BFGS: 26 15:10:34 -19.301432 0.108744 BFGS: 27 15:10:34 -19.302570 0.137327 BFGS: 28 15:10:34 -19.304283 0.096889 BFGS: 29 15:10:34 -19.306001 0.182426 BFGS: 30 15:10:34 -19.303921 0.267652 BFGS: 31 15:10:34 -19.307155 0.034029 BFGS: 32 15:10:34 -19.307414 0.054675 BFGS: 33 15:10:34 -19.307841 0.082874 BFGS: 34 15:10:34 -19.308376 0.054474 BFGS: 35 15:10:34 -19.308971 0.026107 BFGS: 36 15:10:35 -19.309250 0.019772 BFGS: 37 15:10:35 -19.309375 0.030817 BFGS: 38 15:10:35 -19.309328 0.088285 BFGS: 39 15:10:35 -19.309511 0.023205 BFGS: 40 15:10:35 -19.309556 0.017086 BFGS: 41 15:10:35 -19.309693 0.016085 BFGS: 42 15:10:36 -19.309803 0.025708 BFGS: 43 15:10:36 -19.309944 0.028480 BFGS: 44 15:10:36 -19.310045 0.021760 BFGS: 45 15:10:36 -19.310127 0.019925 BFGS: 46 15:10:36 -19.310172 0.020289 BFGS: 47 15:10:36 -19.310243 0.019963 BFGS: 48 15:10:36 -19.310401 0.026347 BFGS: 49 15:10:36 -19.310772 0.050030 BFGS: 50 15:10:37 -19.311527 0.094489 BFGS: 51 15:10:37 -19.312636 0.115222 BFGS: 52 15:10:37 -19.313884 0.102715 BFGS: 53 15:10:37 -19.314967 0.091800 BFGS: 54 15:10:37 -19.315245 0.086576 BFGS: 55 15:10:37 -19.315795 0.034998 BFGS: 56 15:10:37 -19.315897 0.024108 BFGS: 57 15:10:37 -19.316074 0.032326 BFGS: 58 15:10:37 -19.316331 0.053313 BFGS: 59 15:10:37 -19.317189 0.099180 BFGS: 60 15:10:37 -19.318513 0.126312 BFGS: 61 15:10:37 -19.320167 0.112708 BFGS: 62 15:10:37 -19.321297 0.063657 BFGS: 63 15:10:37 -19.321951 0.052530 BFGS: 64 15:10:37 -19.322615 0.050338 BFGS: 65 15:10:37 -19.323805 0.077657 BFGS: 66 15:10:37 -19.325702 0.106780 BFGS: 67 15:10:37 -19.327756 0.098808 BFGS: 68 15:10:37 -19.330590 0.107424 BFGS: 69 15:10:37 -19.332161 0.068092 BFGS: 70 15:10:37 -19.332632 0.111020 BFGS: 71 15:10:37 -19.333703 0.095747 BFGS: 72 15:10:37 -19.334019 0.030845 BFGS: 73 15:10:37 -19.334293 0.026312 BFGS: 74 15:10:37 -19.334618 0.025087 BFGS: 75 15:10:37 -19.334797 0.026476 BFGS: 76 15:10:37 -19.334958 0.020383 BFGS: 77 15:10:37 -19.335010 0.016618 BFGS: 78 15:10:38 -19.335034 0.017644 BFGS: 79 15:10:38 -19.335053 0.017802 BFGS: 80 15:10:38 -19.335141 0.025899 BFGS: 81 15:10:38 -19.335295 0.040857 BFGS: 82 15:10:38 -19.335691 0.072593 BFGS: 83 15:10:38 -19.336411 0.101564 BFGS: 84 15:10:38 -19.337200 0.111194 BFGS: 85 15:10:38 -19.338053 0.107240 BFGS: 86 15:10:38 -19.338908 0.092215 BFGS: 87 15:10:38 -19.339656 0.064665 BFGS: 88 15:10:38 -19.340120 0.026288 BFGS: 89 15:10:38 -19.340157 0.009932 BFGS: 90 15:10:38 -19.340188 0.016143 BFGS: 91 15:10:38 -19.340205 0.011611 BFGS: 92 15:10:38 -19.340243 0.010219 BFGS: 93 15:10:38 -19.340275 0.014953 BFGS: 94 15:10:38 -19.340344 0.018393 BFGS: 95 15:10:38 -19.340426 0.024498 BFGS: 96 15:10:38 -19.340527 0.030302 BFGS: 97 15:10:38 -19.340691 0.037598 BFGS: 98 15:10:38 -19.340975 0.016129 BFGS: 99 15:10:38 -19.341297 0.054592 BFGS: 100 15:10:38 -19.341459 0.016857 BFGS: 101 15:10:38 -19.341807 0.051394 BFGS: 102 15:10:38 -19.342014 0.059525 BFGS: 103 15:10:38 -19.342247 0.079385 BFGS: 104 15:10:38 -19.342606 0.071414 BFGS: 105 15:10:38 -19.342998 0.090523 BFGS: 106 15:10:38 -19.343242 0.044714 BFGS: 107 15:10:39 -19.343466 0.011105 BFGS: 108 15:10:39 -19.343558 0.037034 BFGS: 109 15:10:39 -19.343598 0.012810 BFGS: 110 15:10:39 -19.343615 0.010139 BFGS: 111 15:10:39 -19.343638 0.006245 BFGS: 112 15:10:39 -19.343657 0.007747 BFGS: 113 15:10:39 -19.343685 0.012893 BFGS: 114 15:10:39 -19.343726 0.017777 BFGS: 115 15:10:39 -19.343811 0.023166 BFGS: 116 15:10:39 -19.343971 0.026216 BFGS: 117 15:10:39 -19.344202 0.041895 BFGS: 118 15:10:39 -19.344307 0.020291 BFGS: 119 15:10:39 -19.344482 0.052831 BFGS: 120 15:10:39 -19.344617 0.038083 BFGS: 121 15:10:39 -19.344624 0.066103 BFGS: 122 15:10:39 -19.344770 0.011253 BFGS: 123 15:10:39 -19.344796 0.003902 BFGS: 124 15:10:39 -19.344807 0.009594 BFGS: 125 15:10:39 -19.344810 0.005367 BFGS: 126 15:10:39 -19.344812 0.003960 BFGS: 127 15:10:39 -19.344814 0.005690 BFGS: 128 15:10:39 -19.344821 0.010982 BFGS: 129 15:10:39 -19.344834 0.015911 BFGS: 130 15:10:39 -19.344865 0.021735 BFGS: 131 15:10:39 -19.344924 0.026715 BFGS: 132 15:10:39 -19.345016 0.031397 BFGS: 133 15:10:39 -19.345132 0.030858 BFGS: 134 15:10:39 -19.345243 0.012651 BFGS: 135 15:10:39 -19.345258 0.004826 BFGS: 136 15:10:40 -19.345262 0.001978 BFGS: 137 15:10:40 -19.345262 0.002939 BFGS: 138 15:10:40 -19.345263 0.001975 BFGS: 139 15:10:40 -19.345263 0.001854 BFGS: 140 15:10:40 -19.345264 0.002527 BFGS: 141 15:10:40 -19.345265 0.003687 BFGS: 142 15:10:40 -19.345268 0.005582 BFGS: 143 15:10:40 -19.345275 0.008316 BFGS: 144 15:10:40 -19.345291 0.012472 BFGS: 145 15:10:40 -19.345321 0.019096 BFGS: 146 15:10:40 -19.345367 0.024277 BFGS: 147 15:10:40 -19.345426 0.019844 BFGS: 148 15:10:40 -19.345468 0.020925 BFGS: 149 15:10:40 -19.345470 0.017271 BFGS: 150 15:10:40 -19.345496 0.011058 BFGS: 151 15:10:40 -19.345505 0.010767 BFGS: 152 15:10:40 -19.345519 0.008535 BFGS: 153 15:10:40 -19.345523 0.003328 BFGS: 154 15:10:40 -19.345523 0.014599 BFGS: 155 15:10:40 -19.345529 0.004083 BFGS: 156 15:10:40 -19.345530 0.002914 BFGS: 157 15:10:40 -19.345531 0.003352 BFGS: 158 15:10:40 -19.345532 0.002334 BFGS: 159 15:10:40 -19.345537 0.007439 BFGS: 160 15:10:40 -19.345547 0.002541 BFGS: 161 15:10:41 -19.345558 0.021266 BFGS: 162 15:10:41 -19.345606 0.021250 BFGS: 163 15:10:41 -19.345635 0.011333 BFGS: 164 15:10:41 -19.345655 0.005145 BFGS: 165 15:10:41 -19.345667 0.007109 BFGS: 166 15:10:41 -19.345674 0.013548 BFGS: 167 15:10:41 -19.345677 0.009770 BFGS: 168 15:10:41 -19.345679 0.006815 BFGS: 169 15:10:41 -19.345682 0.006062 BFGS: 170 15:10:41 -19.345694 0.004479 BFGS: 171 15:10:41 -19.345714 0.006966 BFGS: 172 15:10:41 -19.345726 0.019301 BFGS: 173 15:10:41 -19.345741 0.006882 BFGS: 174 15:10:41 -19.345751 0.006417 BFGS: 175 15:10:41 -19.345756 0.005731 BFGS: 176 15:10:41 -19.345759 0.003378 BFGS: 177 15:10:41 -19.345761 0.002241 BFGS: 178 15:10:41 -19.345761 0.003421 BFGS: 179 15:10:41 -19.345761 0.000408 BFGS: 180 15:10:41 -19.345761 0.000344 BFGS: 181 15:10:41 -19.345761 0.000362 BFGS: 182 15:10:41 -19.345762 0.000700 BFGS: 183 15:10:41 -19.345762 0.000944 BFGS: 184 15:10:41 -19.345762 0.001400 BFGS: 185 15:10:41 -19.345763 0.001607 BFGS: 186 15:10:41 -19.345764 0.001800 BFGS: 187 15:10:41 -19.345765 0.001935 BFGS: 188 15:10:41 -19.345765 0.000884 BFGS: 189 15:10:41 -19.345765 0.000312 BFGS: 190 15:10:42 -19.345765 0.000111 BFGS: 191 15:10:42 -19.345765 0.000011 BFGS: 192 15:10:42 -19.345765 0.000005 BFGS: 193 15:10:42 -19.345765 0.000000 BFGS: 194 15:10:42 -19.345765 0.000000 BFGS: 195 15:10:42 -19.345765 0.000000 BFGS: 196 15:10:42 -19.345765 0.000000 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