element(s): ['C', 'O'] AFLOW prototype label: A3B2_oP40_62_a3cd_2cd Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', '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: ['10.417', '1.2462801', '0.51390036', '0.13628734', '0.80212272', '0.21390477', '0.98674734', '0.28897058', '0.17535903', '0.065214086', '0.63088854', '0.35818367', '0.34940152', '0.42404466', '0.50336923', '0.68694013', '0.35423683', '0.5064851', '0.85993584'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.13628734 0.25 0.80212272] [0.21390477 0.25 0.98674734] [0.28897058 0.25 0.17535903] [0.42404466 0.50336923 0.68694013] [0.06521409 0.25 0.63088854] [0.35818367 0.25 0.34940152] [0.35423683 0.5064851 0.85993584]] spacegroup = 62 cell = [[10.417, 0, 0], [0, 12.9825, 0], [0, 0, 5.3533]] ========================================= Step Time Energy fmax BFGS: 0 16:38:40 -203.446644 36.200435 BFGS: 1 16:38:40 -228.765760 22.220573 BFGS: 2 16:38:40 -239.977515 4.176229 BFGS: 3 16:38:40 -240.996330 3.930531 BFGS: 4 16:38:40 -242.945462 4.989842 BFGS: 5 16:38:40 -243.726339 3.286643 BFGS: 6 16:38:40 -243.891095 1.948077 BFGS: 7 16:38:40 -243.684594 7.905342 BFGS: 8 16:38:40 -243.946339 1.013712 BFGS: 9 16:38:40 -243.951729 0.974490 BFGS: 10 16:38:41 -243.967485 0.353416 BFGS: 11 16:38:41 -243.968600 0.072530 BFGS: 12 16:38:41 -243.968937 0.085577 BFGS: 13 16:38:41 -243.969537 0.207213 BFGS: 14 16:38:41 -243.971088 0.363744 BFGS: 15 16:38:41 -243.973754 0.440372 BFGS: 16 16:38:41 -243.977119 0.306423 BFGS: 17 16:38:41 -243.979514 0.090872 BFGS: 18 16:38:41 -243.981404 0.119383 BFGS: 19 16:38:41 -243.984026 0.280486 BFGS: 20 16:38:41 -243.988604 0.427835 BFGS: 21 16:38:41 -243.993544 0.474894 BFGS: 22 16:38:41 -243.998737 0.475057 BFGS: 23 16:38:41 -244.004133 0.454568 BFGS: 24 16:38:41 -244.009662 0.431193 BFGS: 25 16:38:41 -244.015289 0.411026 BFGS: 26 16:38:41 -244.020992 0.390939 BFGS: 27 16:38:41 -244.026760 0.372035 BFGS: 28 16:38:41 -244.032583 0.354716 BFGS: 29 16:38:41 -244.038454 0.339020 BFGS: 30 16:38:41 -244.044376 0.324755 BFGS: 31 16:38:41 -244.050320 0.311899 BFGS: 32 16:38:41 -244.056287 0.300128 BFGS: 33 16:38:41 -244.062269 0.289259 BFGS: 34 16:38:41 -244.068256 0.279127 BFGS: 35 16:38:41 -244.074237 0.269589 BFGS: 36 16:38:41 -244.080202 0.260520 BFGS: 37 16:38:41 -244.086139 0.251812 BFGS: 38 16:38:41 -244.092037 0.243372 BFGS: 39 16:38:41 -244.097883 0.235120 BFGS: 40 16:38:41 -244.103664 0.226990 BFGS: 41 16:38:41 -244.109369 0.218922 BFGS: 42 16:38:42 -244.114984 0.210866 BFGS: 43 16:38:42 -244.120496 0.202780 BFGS: 44 16:38:42 -244.125891 0.194626 BFGS: 45 16:38:42 -244.131155 0.186373 BFGS: 46 16:38:42 -244.136275 0.177993 BFGS: 47 16:38:42 -244.141236 0.169461 BFGS: 48 16:38:42 -244.146023 0.160758 BFGS: 49 16:38:42 -244.150621 0.151866 BFGS: 50 16:38:42 -244.155015 0.142769 BFGS: 51 16:38:42 -244.159191 0.133459 BFGS: 52 16:38:42 -244.163131 0.123925 BFGS: 53 16:38:42 -244.166820 0.114165 BFGS: 54 16:38:42 -244.170243 0.104181 BFGS: 55 16:38:42 -244.173383 0.093983 BFGS: 56 16:38:42 -244.176225 0.083596 BFGS: 57 16:38:42 -244.178752 0.073072 BFGS: 58 16:38:42 -244.180949 0.062510 BFGS: 59 16:38:43 -244.182804 0.052115 BFGS: 60 16:38:43 -244.184305 0.042335 BFGS: 61 16:38:43 -244.185449 0.040076 BFGS: 62 16:38:43 -244.186244 0.038289 BFGS: 63 16:38:43 -244.186755 0.036438 BFGS: 64 16:38:43 -244.187090 0.035620 BFGS: 65 16:38:43 -244.188160 0.066260 BFGS: 66 16:38:43 -244.189872 0.065487 BFGS: 67 16:38:43 -244.193193 0.154346 BFGS: 68 16:38:43 -244.196809 0.102257 BFGS: 69 16:38:43 -244.204402 0.185034 BFGS: 70 16:38:43 -244.211883 0.261160 BFGS: 71 16:38:43 -244.218722 0.338190 BFGS: 72 16:38:43 -244.227240 0.343219 BFGS: 73 16:38:43 -244.230708 0.305828 BFGS: 74 16:38:43 -244.232862 0.260406 BFGS: 75 16:38:44 -244.234462 0.214214 BFGS: 76 16:38:44 -244.235702 0.166610 BFGS: 77 16:38:44 -244.236644 0.117597 BFGS: 78 16:38:44 -244.237322 0.066524 BFGS: 79 16:38:44 -244.237772 0.025929 BFGS: 80 16:38:44 -244.238068 0.043442 BFGS: 81 16:38:44 -244.238337 0.075801 BFGS: 82 16:38:45 -244.239121 0.138533 BFGS: 83 16:38:45 -244.240258 0.199309 BFGS: 84 16:38:45 -244.241818 0.253419 BFGS: 85 16:38:45 -244.243816 0.295898 BFGS: 86 16:38:45 -244.246209 0.321882 BFGS: 87 16:38:45 -244.248901 0.326546 BFGS: 88 16:38:45 -244.251757 0.304712 BFGS: 89 16:38:45 -244.254621 0.249034 BFGS: 90 16:38:45 -244.257337 0.143338 BFGS: 91 16:38:45 -244.259231 0.065938 BFGS: 92 16:38:45 -244.260642 0.055825 BFGS: 93 16:38:46 -244.261432 0.068599 BFGS: 94 16:38:46 -244.261763 0.044793 BFGS: 95 16:38:46 -244.262027 0.020664 BFGS: 96 16:38:46 -244.262316 0.032353 BFGS: 97 16:38:46 -244.262836 0.067944 BFGS: 98 16:38:46 -244.263730 0.102580 BFGS: 99 16:38:47 -244.264948 0.131448 BFGS: 100 16:38:47 -244.266514 0.150969 BFGS: 101 16:38:47 -244.268383 0.162346 BFGS: 102 16:38:47 -244.270470 0.164645 BFGS: 103 16:38:48 -244.272653 0.156994 BFGS: 104 16:38:48 -244.274775 0.135489 BFGS: 105 16:38:48 -244.276554 0.091354 BFGS: 106 16:38:48 -244.277191 0.034646 BFGS: 107 16:38:48 -244.277439 0.027756 BFGS: 108 16:38:49 -244.277533 0.048524 BFGS: 109 16:38:49 -244.277603 0.021035 BFGS: 110 16:38:49 -244.277674 0.020708 BFGS: 111 16:38:49 -244.277916 0.064867 BFGS: 112 16:38:49 -244.278093 0.087773 BFGS: 113 16:38:49 -244.278544 0.107855 BFGS: 114 16:38:49 -244.279178 0.094210 BFGS: 115 16:38:50 -244.280185 0.049172 BFGS: 116 16:38:50 -244.281224 0.064579 BFGS: 117 16:38:50 -244.282000 0.114573 BFGS: 118 16:38:50 -244.282409 0.094611 BFGS: 119 16:38:50 -244.282577 0.040823 BFGS: 120 16:38:50 -244.282644 0.020590 BFGS: 121 16:38:50 -244.282691 0.024912 BFGS: 122 16:38:51 -244.282761 0.038847 BFGS: 123 16:38:51 -244.282912 0.057120 BFGS: 124 16:38:51 -244.283263 0.076548 BFGS: 125 16:38:51 -244.283851 0.089316 BFGS: 126 16:38:51 -244.284574 0.094487 BFGS: 127 16:38:51 -244.285421 0.095189 BFGS: 128 16:38:51 -244.286367 0.096807 BFGS: 129 16:38:51 -244.287381 0.098267 BFGS: 130 16:38:51 -244.288426 0.095550 BFGS: 131 16:38:51 -244.289458 0.088728 BFGS: 132 16:38:52 -244.290427 0.078074 BFGS: 133 16:38:52 -244.291281 0.064147 BFGS: 134 16:38:52 -244.291974 0.047810 BFGS: 135 16:38:52 -244.292471 0.031387 BFGS: 136 16:38:52 -244.292755 0.017720 BFGS: 137 16:38:52 -244.292828 0.006117 BFGS: 138 16:38:52 -244.292829 0.006233 BFGS: 139 16:38:52 -244.292832 0.008637 BFGS: 140 16:38:52 -244.292836 0.015945 BFGS: 141 16:38:52 -244.292853 0.031250 BFGS: 142 16:38:53 -244.292892 0.050664 BFGS: 143 16:38:53 -244.292995 0.077665 BFGS: 144 16:38:53 -244.293160 0.096514 BFGS: 145 16:38:53 -244.293379 0.106368 BFGS: 146 16:38:53 -244.293649 0.109991 BFGS: 147 16:38:53 -244.293963 0.108596 BFGS: 148 16:38:53 -244.294314 0.103132 BFGS: 149 16:38:53 -244.294655 0.094677 BFGS: 150 16:38:53 -244.294964 0.084260 BFGS: 151 16:38:53 -244.295235 0.072208 BFGS: 152 16:38:53 -244.295465 0.058661 BFGS: 153 16:38:53 -244.295647 0.043588 BFGS: 154 16:38:54 -244.295776 0.026711 BFGS: 155 16:38:54 -244.295846 0.007957 BFGS: 156 16:38:54 -244.295856 0.004257 BFGS: 157 16:38:54 -244.295864 0.006021 BFGS: 158 16:38:54 -244.295872 0.010681 BFGS: 159 16:38:54 -244.295883 0.014017 BFGS: 160 16:38:54 -244.295906 0.017562 BFGS: 161 16:38:54 -244.295962 0.018555 BFGS: 162 16:38:54 -244.296104 0.032564 BFGS: 163 16:38:55 -244.296462 0.028776 BFGS: 164 16:38:55 -244.296899 0.038869 BFGS: 165 16:38:55 -244.297266 0.037534 BFGS: 166 16:38:55 -244.297616 0.038139 BFGS: 167 16:38:55 -244.297954 0.037149 BFGS: 168 16:38:55 -244.298285 0.036625 BFGS: 169 16:38:56 -244.298607 0.035572 BFGS: 170 16:38:56 -244.298920 0.034735 BFGS: 171 16:38:56 -244.299224 0.033630 BFGS: 172 16:38:56 -244.299518 0.032674 BFGS: 173 16:38:56 -244.299801 0.031524 BFGS: 174 16:38:56 -244.300072 0.030517 BFGS: 175 16:38:56 -244.300331 0.029313 BFGS: 176 16:38:57 -244.300575 0.028310 BFGS: 177 16:38:57 -244.300804 0.027027 BFGS: 178 16:38:57 -244.301019 0.026098 BFGS: 179 16:38:57 -244.301220 0.024610 BFGS: 180 16:38:57 -244.301406 0.023966 BFGS: 181 16:38:58 -244.301579 0.021844 BFGS: 182 16:38:58 -244.301737 0.022310 BFGS: 183 16:38:58 -244.301883 0.017917 BFGS: 184 16:38:58 -244.302012 0.022005 BFGS: 185 16:38:58 -244.302132 0.014126 BFGS: 186 16:38:58 -244.302235 0.017877 BFGS: 187 16:38:59 -244.302326 0.013826 BFGS: 188 16:38:59 -244.302403 0.014033 BFGS: 189 16:38:59 -244.302468 0.011614 BFGS: 190 16:38:59 -244.302520 0.011020 BFGS: 191 16:38:59 -244.302559 0.008997 BFGS: 192 16:38:59 -244.302584 0.010013 BFGS: 193 16:38:59 -244.302599 0.010617 BFGS: 194 16:38:59 -244.302600 0.006826 BFGS: 195 16:39:00 -244.302601 0.004743 BFGS: 196 16:39:00 -244.302601 0.003685 BFGS: 197 16:39:00 -244.302601 0.001664 BFGS: 198 16:39:00 -244.302601 0.000626 BFGS: 199 16:39:00 -244.302601 0.000526 BFGS: 200 16:39:01 -244.302601 0.000254 BFGS: 201 16:39:01 -244.302601 0.000132 BFGS: 202 16:39:01 -244.302601 0.000077 BFGS: 203 16:39:01 -244.302601 0.000026 BFGS: 204 16:39:01 -244.302601 0.000012 BFGS: 205 16:39:02 -244.302601 0.000005 BFGS: 206 16:39:02 -244.302601 0.000003 BFGS: 207 16:39:02 -244.302601 0.000001 BFGS: 208 16:39:02 -244.302601 0.000000 BFGS: 209 16:39:03 -244.302601 0.000000 BFGS: 210 16:39:03 -244.302601 0.000000 BFGS: 211 16:39:03 -244.302601 0.000000 BFGS: 212 16:39:03 -244.302601 0.000000 BFGS: 213 16:39:03 -244.302601 0.000000 BFGS: 214 16:39:04 -244.302601 0.000000 BFGS: 215 16:39:04 -244.302601 0.000000 BFGS: 216 16:39:04 -244.302601 0.000000 BFGS: 217 16:39:04 -244.302601 0.000000 BFGS: 218 16:39:05 -244.302601 0.000000 Minimization converged after 218 steps. Maximum force component: 5.536606674897555e-09 eV/Angstrom Maximum stress component: 4.797906460638537e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 4.63223874e-52 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.64188962e-01 2.50000000e-01 7.98355897e-01] [3.35811038e-01 7.50000000e-01 2.98355897e-01] [8.35811038e-01 7.50000000e-01 2.01644103e-01] [6.64188962e-01 2.50000000e-01 7.01644103e-01] [2.47092590e-01 2.50000000e-01 9.99545802e-01] [2.52907410e-01 7.50000000e-01 4.99545802e-01] [7.52907410e-01 7.50000000e-01 4.54198313e-04] [7.47092590e-01 2.50000000e-01 5.00454198e-01] [3.30037097e-01 2.50000000e-01 2.00691196e-01] [1.69962903e-01 7.50000000e-01 7.00691196e-01] [6.69962903e-01 7.50000000e-01 7.99308804e-01] [8.30037097e-01 2.50000000e-01 2.99308804e-01] [4.17057127e-01 4.97241307e-01 7.01049163e-01] [8.29428728e-02 5.02758693e-01 2.01049163e-01] [5.82942873e-01 9.97241307e-01 2.98950837e-01] [9.17057127e-01 2.75869275e-03 7.98950837e-01] [5.82942873e-01 5.02758693e-01 2.98950837e-01] [9.17057127e-01 4.97241307e-01 7.98950837e-01] [4.17057127e-01 2.75869275e-03 7.01049163e-01] [8.29428728e-02 9.97241307e-01 2.01049163e-01] [8.84897376e-02 2.50000000e-01 6.17226507e-01] [4.11510262e-01 7.50000000e-01 1.17226507e-01] [9.11510262e-01 7.50000000e-01 3.82773493e-01] [5.88489738e-01 2.50000000e-01 8.82773493e-01] [4.05245491e-01 2.50000000e-01 3.82397466e-01] [9.47545087e-02 7.50000000e-01 8.82397466e-01] [5.94754509e-01 7.50000000e-01 6.17602534e-01] [9.05245491e-01 2.50000000e-01 1.17602534e-01] [3.41659236e-01 4.94884100e-01 8.82472140e-01] [1.58340764e-01 5.05115900e-01 3.82472140e-01] [6.58340764e-01 9.94884100e-01 1.17527860e-01] [8.41659236e-01 5.11589969e-03 6.17527860e-01] [6.58340764e-01 5.05115900e-01 1.17527860e-01] [8.41659236e-01 4.94884100e-01 6.17527860e-01] [3.41659236e-01 5.11589969e-03 8.82472140e-01] [1.58340764e-01 9.94884100e-01 3.82472140e-01]] cellpar = Cell([[9.471403797964404, 7.202125440850831e-35, 0.0], [-5.812203876820899e-35, 11.539840076065234, 0.0], [0.0, 0.0, 5.597152677568383]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.51564666e-09 -1.15250892e-44 -2.90737581e-09] [ 1.51564666e-09 2.98297874e-25 -2.90737581e-09] [ 1.51564666e-09 1.15250892e-44 2.90737581e-09] [-1.51564666e-09 -2.98297874e-25 2.90737581e-09] [-6.62797433e-10 1.86436172e-26 1.15459579e-09] [ 6.62797433e-10 3.72872343e-26 1.15459579e-09] [ 6.62797433e-10 -1.86436172e-26 -1.15459579e-09] [-6.62797433e-10 -3.72872343e-26 -1.15459579e-09] [ 2.95652095e-09 2.24816038e-44 2.68905005e-09] [-2.95652095e-09 -1.49148937e-25 2.68905005e-09] [-2.95652095e-09 -2.24816038e-44 -2.68905005e-09] [ 2.95652095e-09 1.49148937e-25 -2.68905005e-09] [-3.86062883e-10 1.17829814e-09 -2.67217152e-09] [ 3.86062883e-10 -1.17829814e-09 -2.67217152e-09] [ 3.86062883e-10 1.17829814e-09 2.67217152e-09] [-3.86062883e-10 -1.17829814e-09 2.67217152e-09] [ 3.86062883e-10 -1.17829814e-09 2.67217152e-09] [-3.86062883e-10 1.17829814e-09 2.67217152e-09] [-3.86062883e-10 -1.17829814e-09 -2.67217152e-09] [ 3.86062883e-10 1.17829814e-09 -2.67217152e-09] [ 3.14863769e-09 2.39424737e-44 3.76367136e-09] [-3.14863769e-09 -7.45744686e-26 3.76367136e-09] [-3.14863769e-09 -1.49148937e-25 -3.76367136e-09] [ 3.14863769e-09 7.45744686e-26 -3.76367136e-09] [-3.96848951e-09 -3.01766875e-44 -4.93587730e-09] [ 3.96848951e-09 1.49148937e-25 -4.93587730e-09] [ 3.96848951e-09 3.01766875e-44 4.93587730e-09] [-3.96848951e-09 1.49148937e-25 4.93587730e-09] [-2.40438693e-09 -2.78285978e-10 5.53660667e-09] [ 2.40438693e-09 2.78285978e-10 5.53660667e-09] [ 2.40438693e-09 -2.78285978e-10 -5.53660667e-09] [-2.40438693e-09 2.78285978e-10 -5.53660667e-09] [ 2.40438693e-09 2.78285978e-10 -5.53660667e-09] [-2.40438693e-09 -2.78285978e-10 -5.53660667e-09] [-2.40438693e-09 2.78285978e-10 5.53660667e-09] [ 2.40438693e-09 -2.78285978e-10 5.53660667e-09]] stress = [-4.79790646e-11 8.15791718e-12 6.02334957e-12 0.00000000e+00 0.00000000e+00 5.91256917e-29] energy per atom = -5.999790780773607 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0