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 18:06:45 -203.446644 36.200435 BFGS: 1 18:06:46 -228.765760 22.220573 BFGS: 2 18:06:46 -239.977515 4.176229 BFGS: 3 18:06:46 -240.996330 3.930531 BFGS: 4 18:06:46 -242.945462 4.989842 BFGS: 5 18:06:46 -243.726339 3.286643 BFGS: 6 18:06:46 -243.891095 1.948077 BFGS: 7 18:06:46 -243.684594 7.905342 BFGS: 8 18:06:46 -243.946339 1.013712 BFGS: 9 18:06:47 -243.951729 0.974490 BFGS: 10 18:06:47 -243.967485 0.353416 BFGS: 11 18:06:47 -243.968600 0.072530 BFGS: 12 18:06:47 -243.968937 0.085577 BFGS: 13 18:06:47 -243.969537 0.207213 BFGS: 14 18:06:47 -243.971088 0.363744 BFGS: 15 18:06:47 -243.973754 0.440372 BFGS: 16 18:06:47 -243.977119 0.306423 BFGS: 17 18:06:47 -243.979514 0.090872 BFGS: 18 18:06:48 -243.981404 0.119383 BFGS: 19 18:06:48 -243.984026 0.280486 BFGS: 20 18:06:48 -243.988604 0.427835 BFGS: 21 18:06:48 -243.993544 0.474894 BFGS: 22 18:06:48 -243.998737 0.475057 BFGS: 23 18:06:48 -244.004133 0.454567 BFGS: 24 18:06:49 -244.009662 0.431193 BFGS: 25 18:06:49 -244.015289 0.411026 BFGS: 26 18:06:49 -244.020992 0.390939 BFGS: 27 18:06:49 -244.026760 0.372035 BFGS: 28 18:06:49 -244.032583 0.354716 BFGS: 29 18:06:49 -244.038454 0.339020 BFGS: 30 18:06:50 -244.044376 0.324754 BFGS: 31 18:06:50 -244.050320 0.311899 BFGS: 32 18:06:51 -244.056287 0.300128 BFGS: 33 18:06:51 -244.062269 0.289259 BFGS: 34 18:06:52 -244.068256 0.279127 BFGS: 35 18:06:52 -244.074237 0.269589 BFGS: 36 18:06:53 -244.080202 0.260520 BFGS: 37 18:06:53 -244.086139 0.251812 BFGS: 38 18:06:53 -244.092037 0.243372 BFGS: 39 18:06:54 -244.097883 0.235120 BFGS: 40 18:06:55 -244.103664 0.226990 BFGS: 41 18:06:55 -244.109369 0.218922 BFGS: 42 18:06:56 -244.114984 0.210866 BFGS: 43 18:06:57 -244.120496 0.202780 BFGS: 44 18:06:57 -244.125891 0.194626 BFGS: 45 18:06:58 -244.131155 0.186373 BFGS: 46 18:06:59 -244.136275 0.177993 BFGS: 47 18:06:59 -244.141236 0.169461 BFGS: 48 18:07:00 -244.146023 0.160758 BFGS: 49 18:07:01 -244.150621 0.151866 BFGS: 50 18:07:02 -244.155015 0.142769 BFGS: 51 18:07:02 -244.159191 0.133459 BFGS: 52 18:07:03 -244.163131 0.123925 BFGS: 53 18:07:03 -244.166820 0.114165 BFGS: 54 18:07:03 -244.170243 0.104181 BFGS: 55 18:07:04 -244.173383 0.093983 BFGS: 56 18:07:05 -244.176225 0.083596 BFGS: 57 18:07:05 -244.178752 0.073072 BFGS: 58 18:07:06 -244.180949 0.062510 BFGS: 59 18:07:06 -244.182804 0.052115 BFGS: 60 18:07:07 -244.184305 0.042335 BFGS: 61 18:07:07 -244.185449 0.040076 BFGS: 62 18:07:08 -244.186244 0.038289 BFGS: 63 18:07:08 -244.186755 0.036438 BFGS: 64 18:07:09 -244.187090 0.035619 BFGS: 65 18:07:09 -244.188160 0.066250 BFGS: 66 18:07:10 -244.189872 0.065509 BFGS: 67 18:07:10 -244.193193 0.154315 BFGS: 68 18:07:11 -244.196810 0.102250 BFGS: 69 18:07:12 -244.204403 0.185090 BFGS: 70 18:07:13 -244.211882 0.261147 BFGS: 71 18:07:13 -244.218722 0.338187 BFGS: 72 18:07:14 -244.227241 0.343202 BFGS: 73 18:07:15 -244.230708 0.305810 BFGS: 74 18:07:16 -244.232862 0.260392 BFGS: 75 18:07:16 -244.234462 0.214204 BFGS: 76 18:07:17 -244.235702 0.166603 BFGS: 77 18:07:18 -244.236644 0.117593 BFGS: 78 18:07:19 -244.237322 0.066523 BFGS: 79 18:07:19 -244.237772 0.025929 BFGS: 80 18:07:20 -244.238068 0.043442 BFGS: 81 18:07:21 -244.238337 0.075798 BFGS: 82 18:07:22 -244.239121 0.138529 BFGS: 83 18:07:22 -244.240258 0.199304 BFGS: 84 18:07:24 -244.241818 0.253413 BFGS: 85 18:07:25 -244.243816 0.295893 BFGS: 86 18:07:26 -244.246209 0.321879 BFGS: 87 18:07:27 -244.248901 0.326545 BFGS: 88 18:07:27 -244.251757 0.304713 BFGS: 89 18:07:28 -244.254621 0.249036 BFGS: 90 18:07:28 -244.257337 0.143334 BFGS: 91 18:07:29 -244.259231 0.065940 BFGS: 92 18:07:29 -244.260642 0.055831 BFGS: 93 18:07:30 -244.261432 0.068603 BFGS: 94 18:07:32 -244.261763 0.044794 BFGS: 95 18:07:32 -244.262027 0.020665 BFGS: 96 18:07:33 -244.262316 0.032358 BFGS: 97 18:07:35 -244.262836 0.067955 BFGS: 98 18:07:35 -244.263730 0.102581 BFGS: 99 18:07:36 -244.264948 0.131449 BFGS: 100 18:07:36 -244.266514 0.150969 BFGS: 101 18:07:37 -244.268384 0.162345 BFGS: 102 18:07:38 -244.270470 0.164642 BFGS: 103 18:07:39 -244.272654 0.156990 BFGS: 104 18:07:39 -244.274776 0.135479 BFGS: 105 18:07:40 -244.276554 0.091338 BFGS: 106 18:07:41 -244.277191 0.034631 BFGS: 107 18:07:42 -244.277439 0.027765 BFGS: 108 18:07:42 -244.277533 0.048546 BFGS: 109 18:07:43 -244.277603 0.021041 BFGS: 110 18:07:43 -244.277674 0.020706 BFGS: 111 18:07:44 -244.277916 0.064852 BFGS: 112 18:07:45 -244.278093 0.087776 BFGS: 113 18:07:46 -244.278544 0.107866 BFGS: 114 18:07:47 -244.279177 0.094241 BFGS: 115 18:07:47 -244.280184 0.049118 BFGS: 116 18:07:48 -244.281223 0.064550 BFGS: 117 18:07:48 -244.281999 0.114563 BFGS: 118 18:07:49 -244.282408 0.094645 BFGS: 119 18:07:50 -244.282577 0.040857 BFGS: 120 18:07:50 -244.282644 0.020583 BFGS: 121 18:07:51 -244.282691 0.024907 BFGS: 122 18:07:51 -244.282761 0.038834 BFGS: 123 18:07:52 -244.282912 0.057101 BFGS: 124 18:07:52 -244.283262 0.076516 BFGS: 125 18:07:53 -244.283850 0.089279 BFGS: 126 18:07:54 -244.284573 0.094444 BFGS: 127 18:07:54 -244.285420 0.095142 BFGS: 128 18:07:55 -244.286367 0.096943 BFGS: 129 18:07:56 -244.287380 0.098409 BFGS: 130 18:07:56 -244.288425 0.095693 BFGS: 131 18:07:57 -244.289457 0.088867 BFGS: 132 18:07:57 -244.290426 0.078202 BFGS: 133 18:07:58 -244.291281 0.064258 BFGS: 134 18:07:58 -244.291974 0.047899 BFGS: 135 18:07:59 -244.292471 0.031375 BFGS: 136 18:08:00 -244.292755 0.017721 BFGS: 137 18:08:01 -244.292828 0.006117 BFGS: 138 18:08:01 -244.292829 0.006233 BFGS: 139 18:08:02 -244.292832 0.008626 BFGS: 140 18:08:02 -244.292836 0.015924 BFGS: 141 18:08:02 -244.292853 0.031203 BFGS: 142 18:08:03 -244.292892 0.050572 BFGS: 143 18:08:03 -244.292995 0.077494 BFGS: 144 18:08:03 -244.293160 0.096299 BFGS: 145 18:08:04 -244.293378 0.106124 BFGS: 146 18:08:04 -244.293648 0.109732 BFGS: 147 18:08:05 -244.293962 0.108335 BFGS: 148 18:08:06 -244.294312 0.102880 BFGS: 149 18:08:07 -244.294654 0.094444 BFGS: 150 18:08:08 -244.294963 0.084053 BFGS: 151 18:08:08 -244.295234 0.072034 BFGS: 152 18:08:09 -244.295464 0.058527 BFGS: 153 18:08:09 -244.295646 0.043501 BFGS: 154 18:08:10 -244.295776 0.026682 BFGS: 155 18:08:10 -244.295846 0.007997 BFGS: 156 18:08:11 -244.295856 0.004257 BFGS: 157 18:08:11 -244.295864 0.005932 BFGS: 158 18:08:12 -244.295872 0.010640 BFGS: 159 18:08:12 -244.295883 0.013946 BFGS: 160 18:08:12 -244.295906 0.017483 BFGS: 161 18:08:13 -244.295962 0.018474 BFGS: 162 18:08:13 -244.296103 0.032440 BFGS: 163 18:08:14 -244.296458 0.028432 BFGS: 164 18:08:15 -244.296897 0.038742 BFGS: 165 18:08:15 -244.297264 0.037325 BFGS: 166 18:08:16 -244.297614 0.037964 BFGS: 167 18:08:16 -244.297952 0.036951 BFGS: 168 18:08:17 -244.298283 0.036443 BFGS: 169 18:08:17 -244.298605 0.035383 BFGS: 170 18:08:18 -244.298919 0.034558 BFGS: 171 18:08:18 -244.299222 0.033452 BFGS: 172 18:08:19 -244.299516 0.032507 BFGS: 173 18:08:19 -244.299799 0.031357 BFGS: 174 18:08:20 -244.300071 0.030363 BFGS: 175 18:08:20 -244.300330 0.029159 BFGS: 176 18:08:21 -244.300574 0.028172 BFGS: 177 18:08:21 -244.300803 0.026885 BFGS: 178 18:08:22 -244.301018 0.025978 BFGS: 179 18:08:22 -244.301219 0.024476 BFGS: 180 18:08:23 -244.301405 0.023874 BFGS: 181 18:08:23 -244.301578 0.021699 BFGS: 182 18:08:24 -244.301736 0.022278 BFGS: 183 18:08:24 -244.301882 0.017723 BFGS: 184 18:08:25 -244.302012 0.021992 BFGS: 185 18:08:25 -244.302131 0.014176 BFGS: 186 18:08:25 -244.302234 0.017752 BFGS: 187 18:08:26 -244.302326 0.013823 BFGS: 188 18:08:26 -244.302403 0.013969 BFGS: 189 18:08:27 -244.302468 0.011607 BFGS: 190 18:08:27 -244.302519 0.010955 BFGS: 191 18:08:28 -244.302559 0.009000 BFGS: 192 18:08:28 -244.302584 0.009885 BFGS: 193 18:08:29 -244.302599 0.010577 BFGS: 194 18:08:29 -244.302600 0.007111 BFGS: 195 18:08:29 -244.302601 0.004990 BFGS: 196 18:08:29 -244.302601 0.003650 BFGS: 197 18:08:30 -244.302601 0.001625 BFGS: 198 18:08:30 -244.302601 0.000590 BFGS: 199 18:08:31 -244.302601 0.000527 BFGS: 200 18:08:31 -244.302601 0.000261 BFGS: 201 18:08:31 -244.302601 0.000146 BFGS: 202 18:08:32 -244.302601 0.000082 BFGS: 203 18:08:32 -244.302601 0.000029 BFGS: 204 18:08:33 -244.302601 0.000013 BFGS: 205 18:08:33 -244.302601 0.000007 BFGS: 206 18:08:34 -244.302601 0.000003 BFGS: 207 18:08:35 -244.302601 0.000001 BFGS: 208 18:08:35 -244.302601 0.000001 BFGS: 209 18:08:35 -244.302601 0.000001 BFGS: 210 18:08:36 -244.302601 0.000000 BFGS: 211 18:08:37 -244.302601 0.000000 BFGS: 212 18:08:37 -244.302601 0.000000 BFGS: 213 18:08:38 -244.302601 0.000000 BFGS: 214 18:08:38 -244.302601 0.000000 Minimization converged after 214 steps. Maximum force component: 3.526218980740416e-09 eV/Angstrom Maximum stress component: 5.926858054811828e-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] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.64188962e-01 2.50000000e-01 7.98355898e-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 4.54198159e-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] [8.29428727e-02 5.02758693e-01 2.01049163e-01] [5.82942873e-01 9.97241307e-01 2.98950837e-01] [9.17057127e-01 2.75869293e-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 2.75869293e-03 7.01049163e-01] [8.29428727e-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] [9.47545086e-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 8.82472139e-01] [1.58340764e-01 5.05115900e-01 3.82472139e-01] [6.58340764e-01 9.94884100e-01 1.17527861e-01] [8.41659236e-01 5.11590001e-03 6.17527861e-01] [6.58340764e-01 5.05115900e-01 1.17527861e-01] [8.41659236e-01 4.94884100e-01 6.17527861e-01] [3.41659236e-01 5.11590001e-03 8.82472139e-01] [1.58340764e-01 9.94884100e-01 3.82472139e-01]] cellpar = Cell([[9.471403792502116, -1.5155940275883488e-35, 0.0], [2.294855802502782e-35, 11.539840077106755, 0.0], [0.0, 0.0, 5.5971526836796235]]) 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] [ 9.80407020e-10 7.45744686e-26 1.39770102e-09] [-9.80407020e-10 -2.23723406e-25 1.39770102e-09] [-9.80407020e-10 -2.23723406e-25 -1.39770102e-09] [ 9.80407020e-10 7.45744686e-26 -1.39770102e-09] [-2.46087732e-10 -1.86436172e-26 -3.88600946e-10] [ 2.46087732e-10 -3.93784390e-46 -3.88600946e-10] [ 2.46087732e-10 1.86436172e-26 3.88600946e-10] [-2.46087732e-10 3.72872343e-26 3.88600946e-10] [-3.00601185e-10 4.81015666e-46 -1.08840249e-09] [ 3.00601185e-10 -7.45744686e-26 -1.08840249e-09] [ 3.00601185e-10 -1.49148937e-25 1.08840249e-09] [-3.00601185e-10 7.45744686e-26 1.08840249e-09] [-2.32230386e-09 5.96879660e-10 3.14965458e-09] [ 2.32230386e-09 -5.96879660e-10 3.14965458e-09] [ 2.32230386e-09 5.96879660e-10 -3.14965458e-09] [-2.32230386e-09 -5.96879660e-10 -3.14965458e-09] [ 2.32230386e-09 -5.96879660e-10 -3.14965458e-09] [-2.32230386e-09 5.96879660e-10 -3.14965458e-09] [-2.32230386e-09 -5.96879660e-10 3.14965458e-09] [ 2.32230386e-09 5.96879660e-10 3.14965458e-09] [-2.57723563e-09 -1.49148937e-25 -3.25755557e-09] [ 2.57723563e-09 1.49148937e-25 -3.25755557e-09] [ 2.57723563e-09 1.49148937e-25 3.25755557e-09] [-2.57723563e-09 -1.49148937e-25 3.25755557e-09] [ 2.31175418e-09 7.45744686e-26 3.52621898e-09] [-2.31175418e-09 1.49148937e-25 3.52621898e-09] [-2.31175418e-09 -7.45744686e-26 -3.52621898e-09] [ 2.31175418e-09 -1.49148937e-25 -3.52621898e-09] [ 1.39955641e-09 -6.96234477e-10 -1.75346435e-09] [-1.39955641e-09 6.96234477e-10 -1.75346435e-09] [-1.39955641e-09 -6.96234477e-10 1.75346435e-09] [ 1.39955641e-09 6.96234477e-10 1.75346435e-09] [-1.39955641e-09 6.96234477e-10 1.75346435e-09] [ 1.39955641e-09 -6.96234477e-10 1.75346435e-09] [ 1.39955641e-09 6.96234477e-10 -1.75346435e-09] [-1.39955641e-09 -6.96234477e-10 -1.75346435e-09]] stress = [-3.26679034e-11 -2.69642695e-12 -5.92685805e-11 0.00000000e+00 0.00000000e+00 2.95628459e-29] energy per atom = -5.9997907807629245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0