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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 16:31:11 -203.446644 36.200435 BFGS: 1 16:31:12 -228.765760 22.220573 BFGS: 2 16:31:12 -239.977515 4.176229 BFGS: 3 16:31:12 -240.996330 3.930531 BFGS: 4 16:31:12 -242.945462 4.989842 BFGS: 5 16:31:12 -243.726339 3.286643 BFGS: 6 16:31:12 -243.891095 1.948077 BFGS: 7 16:31:13 -243.684594 7.905342 BFGS: 8 16:31:13 -243.946339 1.013712 BFGS: 9 16:31:13 -243.951729 0.974490 BFGS: 10 16:31:13 -243.967485 0.353416 BFGS: 11 16:31:14 -243.968600 0.072530 BFGS: 12 16:31:14 -243.968937 0.085577 BFGS: 13 16:31:14 -243.969537 0.207213 BFGS: 14 16:31:14 -243.971088 0.363744 BFGS: 15 16:31:14 -243.973754 0.440372 BFGS: 16 16:31:15 -243.977119 0.306423 BFGS: 17 16:31:15 -243.979514 0.090872 BFGS: 18 16:31:15 -243.981404 0.119383 BFGS: 19 16:31:15 -243.984026 0.280486 BFGS: 20 16:31:15 -243.988604 0.427835 BFGS: 21 16:31:16 -243.993544 0.474894 BFGS: 22 16:31:16 -243.998737 0.475057 BFGS: 23 16:31:16 -244.004133 0.454567 BFGS: 24 16:31:16 -244.009662 0.431193 BFGS: 25 16:31:17 -244.015289 0.411026 BFGS: 26 16:31:17 -244.020992 0.390939 BFGS: 27 16:31:17 -244.026760 0.372035 BFGS: 28 16:31:17 -244.032583 0.354716 BFGS: 29 16:31:17 -244.038454 0.339020 BFGS: 30 16:31:18 -244.044376 0.324755 BFGS: 31 16:31:18 -244.050320 0.311899 BFGS: 32 16:31:18 -244.056287 0.300128 BFGS: 33 16:31:18 -244.062269 0.289259 BFGS: 34 16:31:19 -244.068256 0.279127 BFGS: 35 16:31:19 -244.074237 0.269589 BFGS: 36 16:31:19 -244.080202 0.260520 BFGS: 37 16:31:19 -244.086139 0.251812 BFGS: 38 16:31:19 -244.092037 0.243372 BFGS: 39 16:31:20 -244.097883 0.235120 BFGS: 40 16:31:20 -244.103664 0.226990 BFGS: 41 16:31:20 -244.109369 0.218922 BFGS: 42 16:31:20 -244.114984 0.210866 BFGS: 43 16:31:20 -244.120496 0.202780 BFGS: 44 16:31:21 -244.125891 0.194626 BFGS: 45 16:31:21 -244.131155 0.186373 BFGS: 46 16:31:21 -244.136275 0.177993 BFGS: 47 16:31:21 -244.141236 0.169461 BFGS: 48 16:31:22 -244.146023 0.160758 BFGS: 49 16:31:22 -244.150621 0.151866 BFGS: 50 16:31:22 -244.155015 0.142769 BFGS: 51 16:31:23 -244.159191 0.133459 BFGS: 52 16:31:23 -244.163131 0.123925 BFGS: 53 16:31:23 -244.166820 0.114165 BFGS: 54 16:31:23 -244.170243 0.104181 BFGS: 55 16:31:24 -244.173383 0.093983 BFGS: 56 16:31:24 -244.176225 0.083596 BFGS: 57 16:31:24 -244.178752 0.073072 BFGS: 58 16:31:24 -244.180949 0.062510 BFGS: 59 16:31:25 -244.182804 0.052115 BFGS: 60 16:31:25 -244.184305 0.042335 BFGS: 61 16:31:25 -244.185449 0.040076 BFGS: 62 16:31:25 -244.186244 0.038289 BFGS: 63 16:31:26 -244.186755 0.036438 BFGS: 64 16:31:26 -244.187090 0.035619 BFGS: 65 16:31:26 -244.188160 0.066254 BFGS: 66 16:31:26 -244.189872 0.065500 BFGS: 67 16:31:27 -244.193193 0.154327 BFGS: 68 16:31:27 -244.196809 0.102253 BFGS: 69 16:31:27 -244.204403 0.185067 BFGS: 70 16:31:27 -244.211883 0.261152 BFGS: 71 16:31:28 -244.218722 0.338188 BFGS: 72 16:31:28 -244.227240 0.343209 BFGS: 73 16:31:28 -244.230708 0.305817 BFGS: 74 16:31:28 -244.232862 0.260397 BFGS: 75 16:31:29 -244.234462 0.214208 BFGS: 76 16:31:29 -244.235702 0.166605 BFGS: 77 16:31:29 -244.236644 0.117594 BFGS: 78 16:31:30 -244.237322 0.066523 BFGS: 79 16:31:30 -244.237772 0.025929 BFGS: 80 16:31:30 -244.238068 0.043442 BFGS: 81 16:31:31 -244.238337 0.075799 BFGS: 82 16:31:31 -244.239121 0.138530 BFGS: 83 16:31:31 -244.240258 0.199306 BFGS: 84 16:31:32 -244.241818 0.253415 BFGS: 85 16:31:32 -244.243816 0.295895 BFGS: 86 16:31:32 -244.246209 0.321880 BFGS: 87 16:31:33 -244.248901 0.326545 BFGS: 88 16:31:33 -244.251757 0.304712 BFGS: 89 16:31:33 -244.254621 0.249035 BFGS: 90 16:31:34 -244.257337 0.143335 BFGS: 91 16:31:34 -244.259231 0.065939 BFGS: 92 16:31:35 -244.260642 0.055828 BFGS: 93 16:31:35 -244.261432 0.068602 BFGS: 94 16:31:35 -244.261763 0.044794 BFGS: 95 16:31:36 -244.262027 0.020664 BFGS: 96 16:31:36 -244.262316 0.032356 BFGS: 97 16:31:37 -244.262836 0.067950 BFGS: 98 16:31:37 -244.263730 0.102581 BFGS: 99 16:31:37 -244.264948 0.131449 BFGS: 100 16:31:38 -244.266514 0.150969 BFGS: 101 16:31:38 -244.268383 0.162345 BFGS: 102 16:31:38 -244.270470 0.164643 BFGS: 103 16:31:39 -244.272653 0.156992 BFGS: 104 16:31:39 -244.274776 0.135483 BFGS: 105 16:31:39 -244.276554 0.091345 BFGS: 106 16:31:40 -244.277191 0.034636 BFGS: 107 16:31:40 -244.277439 0.027761 BFGS: 108 16:31:41 -244.277533 0.048541 BFGS: 109 16:31:41 -244.277603 0.021039 BFGS: 110 16:31:41 -244.277674 0.020706 BFGS: 111 16:31:42 -244.277916 0.064854 BFGS: 112 16:31:42 -244.278093 0.087774 BFGS: 113 16:31:42 -244.278544 0.107862 BFGS: 114 16:31:43 -244.279177 0.094233 BFGS: 115 16:31:43 -244.280184 0.049129 BFGS: 116 16:31:43 -244.281223 0.064557 BFGS: 117 16:31:44 -244.282000 0.114565 BFGS: 118 16:31:44 -244.282409 0.094636 BFGS: 119 16:31:44 -244.282577 0.040849 BFGS: 120 16:31:45 -244.282644 0.020585 BFGS: 121 16:31:45 -244.282691 0.024908 BFGS: 122 16:31:45 -244.282761 0.038838 BFGS: 123 16:31:46 -244.282912 0.057108 BFGS: 124 16:31:46 -244.283263 0.076528 BFGS: 125 16:31:46 -244.283850 0.089293 BFGS: 126 16:31:47 -244.284573 0.094460 BFGS: 127 16:31:47 -244.285421 0.095159 BFGS: 128 16:31:47 -244.286367 0.096907 BFGS: 129 16:31:48 -244.287381 0.098371 BFGS: 130 16:31:48 -244.288426 0.095655 BFGS: 131 16:31:48 -244.289458 0.088830 BFGS: 132 16:31:49 -244.290427 0.078168 BFGS: 133 16:31:49 -244.291281 0.064229 BFGS: 134 16:31:49 -244.291974 0.047875 BFGS: 135 16:31:50 -244.292471 0.031380 BFGS: 136 16:31:50 -244.292755 0.017722 BFGS: 137 16:31:50 -244.292828 0.006117 BFGS: 138 16:31:51 -244.292829 0.006233 BFGS: 139 16:31:51 -244.292832 0.008629 BFGS: 140 16:31:52 -244.292836 0.015929 BFGS: 141 16:31:52 -244.292853 0.031214 BFGS: 142 16:31:52 -244.292892 0.050594 BFGS: 143 16:31:53 -244.292995 0.077534 BFGS: 144 16:31:53 -244.293160 0.096349 BFGS: 145 16:31:53 -244.293378 0.106181 BFGS: 146 16:31:53 -244.293648 0.109792 BFGS: 147 16:31:54 -244.293962 0.108395 BFGS: 148 16:31:54 -244.294313 0.102938 BFGS: 149 16:31:54 -244.294654 0.094497 BFGS: 150 16:31:55 -244.294963 0.084100 BFGS: 151 16:31:55 -244.295234 0.072073 BFGS: 152 16:31:55 -244.295464 0.058557 BFGS: 153 16:31:55 -244.295646 0.043520 BFGS: 154 16:31:56 -244.295776 0.026687 BFGS: 155 16:31:56 -244.295846 0.007987 BFGS: 156 16:31:56 -244.295856 0.004257 BFGS: 157 16:31:57 -244.295864 0.005951 BFGS: 158 16:31:57 -244.295872 0.010651 BFGS: 159 16:31:57 -244.295883 0.013961 BFGS: 160 16:31:58 -244.295906 0.017501 BFGS: 161 16:31:58 -244.295962 0.018496 BFGS: 162 16:31:58 -244.296103 0.032481 BFGS: 163 16:31:59 -244.296459 0.028503 BFGS: 164 16:31:59 -244.296897 0.038786 BFGS: 165 16:32:00 -244.297264 0.037381 BFGS: 166 16:32:00 -244.297614 0.038018 BFGS: 167 16:32:00 -244.297953 0.037008 BFGS: 168 16:32:01 -244.298283 0.036498 BFGS: 169 16:32:01 -244.298606 0.035438 BFGS: 170 16:32:01 -244.298919 0.034610 BFGS: 171 16:32:02 -244.299223 0.033503 BFGS: 172 16:32:02 -244.299517 0.032556 BFGS: 173 16:32:02 -244.299800 0.031406 BFGS: 174 16:32:03 -244.300071 0.030409 BFGS: 175 16:32:03 -244.300330 0.029203 BFGS: 176 16:32:03 -244.300574 0.028213 BFGS: 177 16:32:04 -244.300803 0.026925 BFGS: 178 16:32:04 -244.301018 0.026015 BFGS: 179 16:32:05 -244.301219 0.024512 BFGS: 180 16:32:05 -244.301406 0.023905 BFGS: 181 16:32:05 -244.301578 0.021733 BFGS: 182 16:32:06 -244.301736 0.022301 BFGS: 183 16:32:06 -244.301882 0.017757 BFGS: 184 16:32:06 -244.302012 0.022011 BFGS: 185 16:32:07 -244.302131 0.014187 BFGS: 186 16:32:07 -244.302234 0.017776 BFGS: 187 16:32:07 -244.302326 0.013835 BFGS: 188 16:32:08 -244.302403 0.013986 BFGS: 189 16:32:08 -244.302468 0.011614 BFGS: 190 16:32:09 -244.302520 0.010974 BFGS: 191 16:32:09 -244.302559 0.009020 BFGS: 192 16:32:09 -244.302584 0.009923 BFGS: 193 16:32:10 -244.302599 0.010539 BFGS: 194 16:32:10 -244.302600 0.007062 BFGS: 195 16:32:10 -244.302601 0.004976 BFGS: 196 16:32:11 -244.302601 0.003644 BFGS: 197 16:32:11 -244.302601 0.001620 BFGS: 198 16:32:11 -244.302601 0.000579 BFGS: 199 16:32:12 -244.302601 0.000529 BFGS: 200 16:32:12 -244.302601 0.000262 BFGS: 201 16:32:12 -244.302601 0.000146 BFGS: 202 16:32:13 -244.302601 0.000082 BFGS: 203 16:32:13 -244.302601 0.000028 BFGS: 204 16:32:14 -244.302601 0.000012 BFGS: 205 16:32:14 -244.302601 0.000006 BFGS: 206 16:32:14 -244.302601 0.000003 BFGS: 207 16:32:15 -244.302601 0.000001 BFGS: 208 16:32:15 -244.302601 0.000000 BFGS: 209 16:32:15 -244.302601 0.000000 BFGS: 210 16:32:16 -244.302601 0.000000 BFGS: 211 16:32:16 -244.302601 0.000000 BFGS: 212 16:32:16 -244.302601 0.000000 BFGS: 213 16:32:17 -244.302601 0.000000 BFGS: 214 16:32:17 -244.302601 0.000000 BFGS: 215 16:32:17 -244.302601 0.000000 Minimization converged after 215 steps. Maximum force component: 2.5577909416669573e-09 eV/Angstrom Maximum stress component: 2.2574084637335122e-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 0.00000000e+00 5.00000000e-01] [1.83425509e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.64188962e-01 2.50000000e-01 7.98355898e-01] [3.35811038e-01 7.50000000e-01 2.98355898e-01] [8.35811038e-01 7.50000000e-01 2.01644102e-01] [6.64188962e-01 2.50000000e-01 7.01644102e-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 4.54198069e-04] [7.47092590e-01 2.50000000e-01 5.00454198e-01] [3.30037097e-01 2.50000000e-01 2.00691197e-01] [1.69962903e-01 7.50000000e-01 7.00691197e-01] [6.69962903e-01 7.50000000e-01 7.99308803e-01] [8.30037097e-01 2.50000000e-01 2.99308803e-01] [4.17057127e-01 4.97241307e-01 7.01049163e-01] [8.29428727e-02 5.02758693e-01 2.01049163e-01] [5.82942873e-01 9.97241307e-01 2.98950837e-01] [9.17057127e-01 2.75869312e-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 2.75869312e-03 7.01049163e-01] [8.29428727e-02 9.97241307e-01 2.01049163e-01] [8.84897375e-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 5.11590039e-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 5.11590039e-03 8.82472140e-01] [1.58340764e-01 9.94884100e-01 3.82472140e-01]] cellpar = Cell([[9.471403800081722, -3.6903812185103494e-35, 0.0], [-1.261752864106106e-35, 11.53984008029365, 0.0], [0.0, 0.0, 5.597152680065369]]) 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] [ 1.90257549e-09 -7.45744686e-26 2.11096150e-10] [-1.90257549e-09 -1.11861703e-25 2.11096150e-10] [-1.90257549e-09 7.41308152e-45 -2.11096150e-10] [ 1.90257549e-09 3.72872343e-26 -2.11096150e-10] [-1.42763778e-09 9.32180858e-27 4.22458583e-10] [ 1.42763778e-09 -5.56256260e-45 4.22458583e-10] [ 1.42763778e-09 -9.32180858e-27 -4.22458583e-10] [-1.42763778e-09 1.86436172e-26 -4.22458583e-10] [ 4.92417284e-10 -1.91862530e-45 -7.74692474e-10] [-4.92417284e-10 7.45744686e-26 -7.74692474e-10] [-4.92417284e-10 7.45744686e-26 7.74692474e-10] [ 4.92417284e-10 -7.45744686e-26 7.74692474e-10] [ 1.16233768e-09 -2.22209917e-10 -8.48349762e-10] [-1.16233768e-09 2.22209917e-10 -8.48349762e-10] [-1.16233768e-09 -2.22209917e-10 8.48349762e-10] [ 1.16233768e-09 2.22209917e-10 8.48349762e-10] [-1.16233768e-09 2.22209917e-10 8.48349762e-10] [ 1.16233768e-09 -2.22209917e-10 8.48349762e-10] [ 1.16233768e-09 2.22209917e-10 -8.48349762e-10] [-1.16233768e-09 -2.22209917e-10 -8.48349762e-10] [-2.47796775e-09 9.65500558e-45 -2.16077960e-09] [ 2.47796775e-09 -7.45744686e-26 -2.16077960e-09] [ 2.47796775e-09 -1.49148937e-25 2.16077960e-09] [-2.47796775e-09 9.65500558e-45 2.16077960e-09] [ 1.66422583e-09 -3.72872343e-26 2.55779094e-09] [-1.66422583e-09 6.48439015e-45 2.55779094e-09] [-1.66422583e-09 3.72872343e-26 -2.55779094e-09] [ 1.66422583e-09 -6.48439015e-45 -2.55779094e-09] [ 1.44942587e-09 -1.80910496e-10 -2.54236345e-09] [-1.44942587e-09 1.80910496e-10 -2.54236345e-09] [-1.44942587e-09 -1.80910496e-10 2.54236345e-09] [ 1.44942587e-09 1.80910496e-10 2.54236345e-09] [-1.44942587e-09 1.80910496e-10 2.54236345e-09] [ 1.44942587e-09 -1.80910496e-10 2.54236345e-09] [ 1.44942587e-09 1.80910496e-10 -2.54236345e-09] [-1.44942587e-09 -1.80910496e-10 -2.54236345e-09]] stress = [-1.41049633e-12 2.74318466e-12 2.25740846e-11 0.00000000e+00 0.00000000e+00 -1.47814229e-29] energy per atom = -5.99979078075156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0