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 17:00:06 -203.446644 36.2004 BFGS: 1 17:00:06 -228.765760 22.2206 BFGS: 2 17:00:06 -239.977515 4.1762 BFGS: 3 17:00:06 -240.996330 3.9305 BFGS: 4 17:00:06 -242.945462 4.9898 BFGS: 5 17:00:07 -243.726339 3.2866 BFGS: 6 17:00:07 -243.891095 1.9481 BFGS: 7 17:00:07 -243.684594 7.9053 BFGS: 8 17:00:07 -243.946339 1.0137 BFGS: 9 17:00:08 -243.951729 0.9745 BFGS: 10 17:00:08 -243.967485 0.3534 BFGS: 11 17:00:08 -243.968600 0.0725 BFGS: 12 17:00:08 -243.968937 0.0856 BFGS: 13 17:00:08 -243.969537 0.2072 BFGS: 14 17:00:08 -243.971088 0.3637 BFGS: 15 17:00:09 -243.973754 0.4404 BFGS: 16 17:00:09 -243.977119 0.3064 BFGS: 17 17:00:09 -243.979514 0.0909 BFGS: 18 17:00:09 -243.981404 0.1194 BFGS: 19 17:00:09 -243.984026 0.2805 BFGS: 20 17:00:10 -243.988604 0.4278 BFGS: 21 17:00:10 -243.993544 0.4749 BFGS: 22 17:00:11 -243.998737 0.4751 BFGS: 23 17:00:12 -244.004133 0.4546 BFGS: 24 17:00:13 -244.009662 0.4312 BFGS: 25 17:00:13 -244.015289 0.4110 BFGS: 26 17:00:14 -244.020992 0.3909 BFGS: 27 17:00:15 -244.026760 0.3720 BFGS: 28 17:00:15 -244.032583 0.3547 BFGS: 29 17:00:16 -244.038454 0.3390 BFGS: 30 17:00:16 -244.044376 0.3248 BFGS: 31 17:00:16 -244.050320 0.3119 BFGS: 32 17:00:17 -244.056287 0.3001 BFGS: 33 17:00:18 -244.062269 0.2893 BFGS: 34 17:00:18 -244.068256 0.2791 BFGS: 35 17:00:19 -244.074237 0.2696 BFGS: 36 17:00:19 -244.080202 0.2605 BFGS: 37 17:00:20 -244.086139 0.2518 BFGS: 38 17:00:21 -244.092037 0.2434 BFGS: 39 17:00:21 -244.097883 0.2351 BFGS: 40 17:00:22 -244.103664 0.2270 BFGS: 41 17:00:23 -244.109369 0.2189 BFGS: 42 17:00:23 -244.114984 0.2109 BFGS: 43 17:00:24 -244.120496 0.2028 BFGS: 44 17:00:25 -244.125891 0.1946 BFGS: 45 17:00:26 -244.131155 0.1864 BFGS: 46 17:00:27 -244.136275 0.1780 BFGS: 47 17:00:29 -244.141236 0.1695 BFGS: 48 17:00:30 -244.146023 0.1608 BFGS: 49 17:00:31 -244.150621 0.1519 BFGS: 50 17:00:32 -244.155015 0.1428 BFGS: 51 17:00:33 -244.159191 0.1335 BFGS: 52 17:00:34 -244.163131 0.1239 BFGS: 53 17:00:35 -244.166820 0.1142 BFGS: 54 17:00:36 -244.170243 0.1042 BFGS: 55 17:00:37 -244.173383 0.0940 BFGS: 56 17:00:37 -244.176225 0.0836 BFGS: 57 17:00:38 -244.178752 0.0731 BFGS: 58 17:00:39 -244.180949 0.0625 BFGS: 59 17:00:39 -244.182804 0.0521 BFGS: 60 17:00:40 -244.184305 0.0423 BFGS: 61 17:00:42 -244.185449 0.0401 BFGS: 62 17:00:43 -244.186244 0.0383 BFGS: 63 17:00:44 -244.186755 0.0364 BFGS: 64 17:00:45 -244.187090 0.0356 BFGS: 65 17:00:45 -244.188160 0.0663 BFGS: 66 17:00:46 -244.189872 0.0655 BFGS: 67 17:00:47 -244.193193 0.1543 BFGS: 68 17:00:48 -244.196809 0.1023 BFGS: 69 17:00:48 -244.204403 0.1851 BFGS: 70 17:00:50 -244.211883 0.2612 BFGS: 71 17:00:51 -244.218722 0.3382 BFGS: 72 17:00:51 -244.227240 0.3432 BFGS: 73 17:00:52 -244.230708 0.3058 BFGS: 74 17:00:53 -244.232862 0.2604 BFGS: 75 17:00:54 -244.234462 0.2142 BFGS: 76 17:00:55 -244.235702 0.1666 BFGS: 77 17:00:56 -244.236644 0.1176 BFGS: 78 17:00:56 -244.237322 0.0665 BFGS: 79 17:00:57 -244.237772 0.0259 BFGS: 80 17:00:58 -244.238068 0.0434 BFGS: 81 17:00:58 -244.238337 0.0758 BFGS: 82 17:00:58 -244.239121 0.1385 BFGS: 83 17:00:59 -244.240258 0.1993 BFGS: 84 17:01:00 -244.241818 0.2534 BFGS: 85 17:01:00 -244.243816 0.2959 BFGS: 86 17:01:00 -244.246209 0.3219 BFGS: 87 17:01:01 -244.248901 0.3265 BFGS: 88 17:01:01 -244.251757 0.3047 BFGS: 89 17:01:02 -244.254621 0.2490 BFGS: 90 17:01:03 -244.257337 0.1433 BFGS: 91 17:01:04 -244.259231 0.0659 BFGS: 92 17:01:05 -244.260642 0.0558 BFGS: 93 17:01:06 -244.261432 0.0686 BFGS: 94 17:01:07 -244.261763 0.0448 BFGS: 95 17:01:08 -244.262027 0.0207 BFGS: 96 17:01:09 -244.262316 0.0324 BFGS: 97 17:01:10 -244.262836 0.0679 BFGS: 98 17:01:11 -244.263730 0.1026 BFGS: 99 17:01:11 -244.264948 0.1314 BFGS: 100 17:01:12 -244.266514 0.1510 BFGS: 101 17:01:13 -244.268383 0.1623 BFGS: 102 17:01:13 -244.270470 0.1646 BFGS: 103 17:01:14 -244.272653 0.1570 BFGS: 104 17:01:14 -244.274776 0.1355 BFGS: 105 17:01:15 -244.276554 0.0913 BFGS: 106 17:01:16 -244.277191 0.0346 BFGS: 107 17:01:16 -244.277439 0.0278 BFGS: 108 17:01:17 -244.277533 0.0485 BFGS: 109 17:01:18 -244.277603 0.0210 BFGS: 110 17:01:19 -244.277674 0.0207 BFGS: 111 17:01:19 -244.277916 0.0649 BFGS: 112 17:01:20 -244.278093 0.0878 BFGS: 113 17:01:20 -244.278544 0.1079 BFGS: 114 17:01:20 -244.279177 0.0942 BFGS: 115 17:01:21 -244.280184 0.0491 BFGS: 116 17:01:22 -244.281223 0.0646 BFGS: 117 17:01:22 -244.282000 0.1146 BFGS: 118 17:01:23 -244.282409 0.0946 BFGS: 119 17:01:23 -244.282577 0.0408 BFGS: 120 17:01:24 -244.282644 0.0206 BFGS: 121 17:01:24 -244.282691 0.0249 BFGS: 122 17:01:25 -244.282761 0.0388 BFGS: 123 17:01:26 -244.282912 0.0571 BFGS: 124 17:01:26 -244.283263 0.0765 BFGS: 125 17:01:27 -244.283850 0.0893 BFGS: 126 17:01:27 -244.284573 0.0945 BFGS: 127 17:01:28 -244.285421 0.0952 BFGS: 128 17:01:28 -244.286367 0.0969 BFGS: 129 17:01:29 -244.287381 0.0984 BFGS: 130 17:01:30 -244.288426 0.0957 BFGS: 131 17:01:30 -244.289458 0.0888 BFGS: 132 17:01:32 -244.290427 0.0782 BFGS: 133 17:01:33 -244.291281 0.0642 BFGS: 134 17:01:34 -244.291974 0.0479 BFGS: 135 17:01:35 -244.292471 0.0314 BFGS: 136 17:01:36 -244.292755 0.0177 BFGS: 137 17:01:37 -244.292828 0.0061 BFGS: 138 17:01:38 -244.292829 0.0062 BFGS: 139 17:01:39 -244.292832 0.0086 BFGS: 140 17:01:40 -244.292836 0.0159 BFGS: 141 17:01:40 -244.292853 0.0312 BFGS: 142 17:01:40 -244.292892 0.0506 BFGS: 143 17:01:41 -244.292995 0.0775 BFGS: 144 17:01:41 -244.293160 0.0963 BFGS: 145 17:01:42 -244.293378 0.1062 BFGS: 146 17:01:43 -244.293648 0.1098 BFGS: 147 17:01:43 -244.293962 0.1084 BFGS: 148 17:01:44 -244.294313 0.1029 BFGS: 149 17:01:45 -244.294654 0.0945 BFGS: 150 17:01:46 -244.294963 0.0841 BFGS: 151 17:01:46 -244.295234 0.0721 BFGS: 152 17:01:47 -244.295464 0.0586 BFGS: 153 17:01:48 -244.295646 0.0435 BFGS: 154 17:01:49 -244.295776 0.0267 BFGS: 155 17:01:50 -244.295846 0.0080 BFGS: 156 17:01:51 -244.295856 0.0043 BFGS: 157 17:01:52 -244.295864 0.0060 BFGS: 158 17:01:53 -244.295872 0.0107 BFGS: 159 17:01:54 -244.295883 0.0140 BFGS: 160 17:01:54 -244.295906 0.0175 BFGS: 161 17:01:55 -244.295962 0.0185 BFGS: 162 17:01:56 -244.296103 0.0325 BFGS: 163 17:01:57 -244.296459 0.0285 BFGS: 164 17:01:57 -244.296897 0.0388 BFGS: 165 17:01:58 -244.297264 0.0374 BFGS: 166 17:01:58 -244.297614 0.0380 BFGS: 167 17:01:59 -244.297953 0.0370 BFGS: 168 17:01:59 -244.298283 0.0365 BFGS: 169 17:02:00 -244.298606 0.0354 BFGS: 170 17:02:01 -244.298919 0.0346 BFGS: 171 17:02:01 -244.299223 0.0335 BFGS: 172 17:02:02 -244.299517 0.0326 BFGS: 173 17:02:03 -244.299800 0.0314 BFGS: 174 17:02:03 -244.300071 0.0304 BFGS: 175 17:02:04 -244.300330 0.0292 BFGS: 176 17:02:05 -244.300574 0.0282 BFGS: 177 17:02:06 -244.300803 0.0269 BFGS: 178 17:02:06 -244.301018 0.0260 BFGS: 179 17:02:07 -244.301219 0.0245 BFGS: 180 17:02:08 -244.301406 0.0239 BFGS: 181 17:02:09 -244.301578 0.0217 BFGS: 182 17:02:10 -244.301736 0.0223 BFGS: 183 17:02:11 -244.301882 0.0178 BFGS: 184 17:02:11 -244.302012 0.0220 BFGS: 185 17:02:12 -244.302131 0.0142 BFGS: 186 17:02:13 -244.302234 0.0178 BFGS: 187 17:02:13 -244.302326 0.0138 BFGS: 188 17:02:15 -244.302403 0.0140 BFGS: 189 17:02:15 -244.302468 0.0116 BFGS: 190 17:02:16 -244.302520 0.0110 BFGS: 191 17:02:17 -244.302559 0.0090 BFGS: 192 17:02:17 -244.302584 0.0099 BFGS: 193 17:02:18 -244.302599 0.0105 BFGS: 194 17:02:18 -244.302600 0.0071 BFGS: 195 17:02:19 -244.302601 0.0050 BFGS: 196 17:02:19 -244.302601 0.0036 BFGS: 197 17:02:20 -244.302601 0.0016 BFGS: 198 17:02:21 -244.302601 0.0006 BFGS: 199 17:02:21 -244.302601 0.0005 BFGS: 200 17:02:22 -244.302601 0.0003 BFGS: 201 17:02:22 -244.302601 0.0001 BFGS: 202 17:02:23 -244.302601 0.0001 BFGS: 203 17:02:24 -244.302601 0.0000 BFGS: 204 17:02:24 -244.302601 0.0000 BFGS: 205 17:02:24 -244.302601 0.0000 BFGS: 206 17:02:25 -244.302601 0.0000 BFGS: 207 17:02:26 -244.302601 0.0000 BFGS: 208 17:02:26 -244.302601 0.0000 BFGS: 209 17:02:27 -244.302601 0.0000 BFGS: 210 17:02:28 -244.302601 0.0000 BFGS: 211 17:02:28 -244.302601 0.0000 BFGS: 212 17:02:29 -244.302601 0.0000 BFGS: 213 17:02:29 -244.302601 0.0000 BFGS: 214 17:02:29 -244.302601 0.0000 BFGS: 215 17:02:30 -244.302601 0.0000 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