element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_hR24_161_b_2b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5096154', '0.88993702', '0.89836743', '0.17880303', '0.014246693', '0.027952345', '0.31099809', '0.14509582', '0.74898663', '0.24108746', '0.95241279', '0.82496227', '0.99142029', '0.10876716'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O'] representative atom coordinates = [[0.65044098 0.18500269 0.36380572] [0.98374707 0.85035066 0.16134875] [0.30491716 0.40640817 0.64749563] [0.46705059 0.65029628 0.64171657]] spacegroup = 161 cell = [[9.5096, 0, 0], [-4.7548, 8.2355551798285, 0], [0, 0, 8.463]] ========================================= Step Time Energy fmax BFGS: 0 14:09:04 -310.659923 1.8821 BFGS: 1 14:09:04 -311.784558 2.6426 BFGS: 2 14:09:04 -314.296746 2.0292 BFGS: 3 14:09:05 -316.211305 1.4594 BFGS: 4 14:09:05 -317.518254 0.9882 BFGS: 5 14:09:05 -318.097544 0.4112 BFGS: 6 14:09:05 -318.216360 0.2983 BFGS: 7 14:09:05 -318.302501 0.2776 BFGS: 8 14:09:05 -318.354738 0.2439 BFGS: 9 14:09:05 -318.421120 0.3189 BFGS: 10 14:09:06 -318.496983 0.3559 BFGS: 11 14:09:06 -318.585266 0.3206 BFGS: 12 14:09:06 -318.691998 0.3953 BFGS: 13 14:09:07 -318.793123 0.3544 BFGS: 14 14:09:07 -318.861782 0.1964 BFGS: 15 14:09:08 -318.897546 0.1024 BFGS: 16 14:09:08 -318.907497 0.0863 BFGS: 17 14:09:08 -318.909813 0.0804 BFGS: 18 14:09:09 -318.910220 0.0779 BFGS: 19 14:09:09 -318.910402 0.0768 BFGS: 20 14:09:09 -318.910800 0.0753 BFGS: 21 14:09:10 -318.911643 0.0734 BFGS: 22 14:09:10 -318.913530 0.0733 BFGS: 23 14:09:11 -318.916017 0.0845 BFGS: 24 14:09:11 -318.918741 0.0841 BFGS: 25 14:09:12 -318.921636 0.0776 BFGS: 26 14:09:12 -318.924600 0.0699 BFGS: 27 14:09:12 -318.927561 0.0705 BFGS: 28 14:09:13 -318.930482 0.0712 BFGS: 29 14:09:13 -318.933356 0.0719 BFGS: 30 14:09:13 -318.936195 0.0738 BFGS: 31 14:09:14 -318.939016 0.0765 BFGS: 32 14:09:14 -318.941834 0.0791 BFGS: 33 14:09:14 -318.944663 0.0816 BFGS: 34 14:09:15 -318.947512 0.0840 BFGS: 35 14:09:15 -318.950389 0.0862 BFGS: 36 14:09:16 -318.953296 0.0882 BFGS: 37 14:09:16 -318.956236 0.0901 BFGS: 38 14:09:16 -318.959209 0.0919 BFGS: 39 14:09:16 -318.962216 0.0935 BFGS: 40 14:09:17 -318.965256 0.0950 BFGS: 41 14:09:17 -318.968327 0.0963 BFGS: 42 14:09:18 -318.971428 0.0976 BFGS: 43 14:09:18 -318.974558 0.0987 BFGS: 44 14:09:18 -318.977714 0.0997 BFGS: 45 14:09:19 -318.980895 0.1007 BFGS: 46 14:09:19 -318.984117 0.1015 BFGS: 47 14:09:19 -318.987315 0.1023 BFGS: 48 14:09:20 -318.990550 0.1030 BFGS: 49 14:09:20 -318.993810 0.1036 BFGS: 50 14:09:20 -318.997089 0.1041 BFGS: 51 14:09:21 -319.000385 0.1045 BFGS: 52 14:09:21 -319.003694 0.1049 BFGS: 53 14:09:21 -319.007013 0.1052 BFGS: 54 14:09:22 -319.010341 0.1054 BFGS: 55 14:09:22 -319.013677 0.1055 BFGS: 56 14:09:22 -319.017017 0.1056 BFGS: 57 14:09:23 -319.020362 0.1056 BFGS: 58 14:09:23 -319.023708 0.1056 BFGS: 59 14:09:23 -319.027054 0.1055 BFGS: 60 14:09:23 -319.030399 0.1053 BFGS: 61 14:09:24 -319.033740 0.1051 BFGS: 62 14:09:24 -319.037077 0.1048 BFGS: 63 14:09:24 -319.040408 0.1045 BFGS: 64 14:09:25 -319.043730 0.1041 BFGS: 65 14:09:26 -319.047043 0.1037 BFGS: 66 14:09:26 -319.050344 0.1032 BFGS: 67 14:09:27 -319.053633 0.1026 BFGS: 68 14:09:27 -319.056907 0.1020 BFGS: 69 14:09:27 -319.060165 0.1014 BFGS: 70 14:09:28 -319.063406 0.1007 BFGS: 71 14:09:29 -319.066627 0.1000 BFGS: 72 14:09:29 -319.069828 0.0992 BFGS: 73 14:09:29 -319.073006 0.0984 BFGS: 74 14:09:30 -319.076161 0.0976 BFGS: 75 14:09:30 -319.079291 0.0967 BFGS: 76 14:09:31 -319.082393 0.0957 BFGS: 77 14:09:31 -319.085468 0.0947 BFGS: 78 14:09:32 -319.088512 0.0937 BFGS: 79 14:09:32 -319.091525 0.0927 BFGS: 80 14:09:32 -319.094506 0.0916 BFGS: 81 14:09:33 -319.097452 0.0904 BFGS: 82 14:09:33 -319.100363 0.0892 BFGS: 83 14:09:34 -319.103237 0.0880 BFGS: 84 14:09:34 -319.106072 0.0868 BFGS: 85 14:09:35 -319.108867 0.0855 BFGS: 86 14:09:35 -319.111621 0.0842 BFGS: 87 14:09:35 -319.114332 0.0828 BFGS: 88 14:09:36 -319.116999 0.0814 BFGS: 89 14:09:36 -319.119620 0.0799 BFGS: 90 14:09:37 -319.122194 0.0785 BFGS: 91 14:09:37 -319.124719 0.0770 BFGS: 92 14:09:38 -319.127195 0.0754 BFGS: 93 14:09:38 -319.129620 0.0738 BFGS: 94 14:09:39 -319.131992 0.0722 BFGS: 95 14:09:39 -319.134310 0.0705 BFGS: 96 14:09:39 -319.136572 0.0689 BFGS: 97 14:09:40 -319.138777 0.0671 BFGS: 98 14:09:40 -319.140924 0.0654 BFGS: 99 14:09:41 -319.143012 0.0636 BFGS: 100 14:09:41 -319.145038 0.0617 BFGS: 101 14:09:41 -319.147001 0.0598 BFGS: 102 14:09:42 -319.148901 0.0579 BFGS: 103 14:09:42 -319.150735 0.0560 BFGS: 104 14:09:43 -319.152502 0.0540 BFGS: 105 14:09:44 -319.154200 0.0519 BFGS: 106 14:09:44 -319.155829 0.0499 BFGS: 107 14:09:44 -319.157386 0.0477 BFGS: 108 14:09:45 -319.158870 0.0456 BFGS: 109 14:09:45 -319.160279 0.0434 BFGS: 110 14:09:46 -319.161613 0.0411 BFGS: 111 14:09:46 -319.162869 0.0388 BFGS: 112 14:09:47 -319.164046 0.0365 BFGS: 113 14:09:47 -319.165143 0.0341 BFGS: 114 14:09:47 -319.166157 0.0316 BFGS: 115 14:09:48 -319.167089 0.0291 BFGS: 116 14:09:48 -319.167935 0.0266 BFGS: 117 14:09:49 -319.168695 0.0249 BFGS: 118 14:09:49 -319.169368 0.0237 BFGS: 119 14:09:50 -319.169954 0.0225 BFGS: 120 14:09:50 -319.170451 0.0212 BFGS: 121 14:09:51 -319.170862 0.0200 BFGS: 122 14:09:51 -319.171189 0.0202 BFGS: 123 14:09:52 -319.171442 0.0205 BFGS: 124 14:09:52 -319.171649 0.0207 BFGS: 125 14:09:53 -319.171856 0.0208 BFGS: 126 14:09:53 -319.172322 0.0205 BFGS: 127 14:09:54 -319.173391 0.0269 BFGS: 128 14:09:54 -319.175463 0.0412 BFGS: 129 14:09:54 -319.177638 0.0605 BFGS: 130 14:09:55 -319.179056 0.0695 BFGS: 131 14:09:55 -319.180416 0.0753 BFGS: 132 14:09:56 -319.181868 0.0797 BFGS: 133 14:09:56 -319.183506 0.0836 BFGS: 134 14:09:56 -319.185442 0.0875 BFGS: 135 14:09:56 -319.187845 0.0917 BFGS: 136 14:09:57 -319.191044 0.0971 BFGS: 137 14:09:57 -319.195366 0.1049 BFGS: 138 14:09:57 -319.199844 0.1115 BFGS: 139 14:09:57 -319.204991 0.1142 BFGS: 140 14:09:57 -319.208737 0.1113 BFGS: 141 14:09:58 -319.211561 0.1069 BFGS: 142 14:09:58 -319.213994 0.1028 BFGS: 143 14:09:58 -319.216208 0.0991 BFGS: 144 14:09:58 -319.218273 0.0956 BFGS: 145 14:09:59 -319.220243 0.0927 BFGS: 146 14:09:59 -319.222147 0.0920 BFGS: 147 14:09:59 -319.224022 0.0887 BFGS: 148 14:10:00 -319.225803 0.0857 BFGS: 149 14:10:00 -319.227513 0.0828 BFGS: 150 14:10:01 -319.229155 0.0799 BFGS: 151 14:10:01 -319.230735 0.0771 BFGS: 152 14:10:01 -319.232255 0.0744 BFGS: 153 14:10:02 -319.233718 0.0716 BFGS: 154 14:10:02 -319.235126 0.0689 BFGS: 155 14:10:03 -319.236479 0.0663 BFGS: 156 14:10:03 -319.237778 0.0636 BFGS: 157 14:10:04 -319.239025 0.0609 BFGS: 158 14:10:04 -319.240218 0.0582 BFGS: 159 14:10:05 -319.241358 0.0555 BFGS: 160 14:10:05 -319.242445 0.0528 BFGS: 161 14:10:05 -319.243479 0.0501 BFGS: 162 14:10:06 -319.244459 0.0474 BFGS: 163 14:10:06 -319.245385 0.0446 BFGS: 164 14:10:06 -319.246256 0.0419 BFGS: 165 14:10:07 -319.247073 0.0391 BFGS: 166 14:10:07 -319.247833 0.0362 BFGS: 167 14:10:07 -319.248537 0.0334 BFGS: 168 14:10:08 -319.249185 0.0305 BFGS: 169 14:10:08 -319.249774 0.0276 BFGS: 170 14:10:08 -319.250306 0.0246 BFGS: 171 14:10:08 -319.250778 0.0216 BFGS: 172 14:10:09 -319.251207 0.0185 BFGS: 173 14:10:09 -319.251566 0.0178 BFGS: 174 14:10:09 -319.251881 0.0128 BFGS: 175 14:10:10 -319.252124 0.0111 BFGS: 176 14:10:10 -319.252312 0.0118 BFGS: 177 14:10:11 -319.252436 0.0120 BFGS: 178 14:10:11 -319.252533 0.0112 BFGS: 179 14:10:12 -319.252576 0.0137 BFGS: 180 14:10:12 -319.252601 0.0137 BFGS: 181 14:10:13 -319.252665 0.0145 BFGS: 182 14:10:13 -319.252696 0.0149 BFGS: 183 14:10:13 -319.252713 0.0150 BFGS: 184 14:10:14 -319.252737 0.0148 BFGS: 185 14:10:14 -319.252806 0.0142 BFGS: 186 14:10:14 -319.252984 0.0131 BFGS: 187 14:10:15 -319.253359 0.0117 BFGS: 188 14:10:15 -319.254245 0.0128 BFGS: 189 14:10:15 -319.255241 0.0156 BFGS: 190 14:10:16 -319.256177 0.0172 BFGS: 191 14:10:16 -319.257133 0.0180 BFGS: 192 14:10:17 -319.258126 0.0184 BFGS: 193 14:10:17 -319.259143 0.0184 BFGS: 194 14:10:17 -319.260166 0.0181 BFGS: 195 14:10:17 -319.261176 0.0175 BFGS: 196 14:10:18 -319.262156 0.0167 BFGS: 197 14:10:18 -319.263089 0.0157 BFGS: 198 14:10:18 -319.263962 0.0146 BFGS: 199 14:10:19 -319.264758 0.0133 BFGS: 200 14:10:19 -319.265463 0.0120 BFGS: 201 14:10:19 -319.266081 0.0106 BFGS: 202 14:10:19 -319.266615 0.0093 BFGS: 203 14:10:20 -319.267067 0.0079 BFGS: 204 14:10:20 -319.267436 0.0065 BFGS: 205 14:10:20 -319.267724 0.0050 BFGS: 206 14:10:20 -319.267928 0.0034 BFGS: 207 14:10:21 -319.268047 0.0018 BFGS: 208 14:10:21 -319.268080 0.0002 BFGS: 209 14:10:21 -319.268079 0.0001 BFGS: 210 14:10:21 -319.268079 0.0000 BFGS: 211 14:10:21 -319.268079 0.0000 BFGS: 212 14:10:22 -319.268079 0.0000 BFGS: 213 14:10:22 -319.268079 0.0000 BFGS: 214 14:10:22 -319.268079 0.0000 BFGS: 215 14:10:23 -319.268079 0.0000 BFGS: 216 14:10:23 -319.268079 0.0000 BFGS: 217 14:10:23 -319.268079 0.0000 BFGS: 218 14:10:23 -319.268079 0.0000 BFGS: 219 14:10:24 -319.268079 0.0000 Minimization converged after 219 steps. Maximum force component: 4.840587912078864e-09 eV/Angstrom Maximum stress component: 1.4973145355973522e-10 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.64322679 0.17558009 0.35792962] [0.82441991 0.46764669 0.35792962] [0.53235331 0.35677321 0.35792962] [0.82441991 0.35677321 0.85792962] [0.53235331 0.17558009 0.85792962] [0.64322679 0.46764669 0.85792962] [0.30989345 0.50891342 0.69126295] [0.49108658 0.80098003 0.69126295] [0.19901997 0.69010655 0.69126295] [0.49108658 0.69010655 0.19126295] [0.19901997 0.50891342 0.19126295] [0.30989345 0.80098003 0.19126295] [0.97656012 0.84224676 0.02459629] [0.15775324 0.13431336 0.02459629] [0.86568664 0.02343988 0.02459629] [0.15775324 0.02343988 0.52459629] [0.86568664 0.84224676 0.52459629] [0.97656012 0.13431336 0.52459629] [0.97007117 0.80085524 0.16213734] [0.19914476 0.16921594 0.16213734] [0.83078406 0.02992883 0.16213734] [0.19914476 0.02992883 0.66213734] [0.83078406 0.80085524 0.66213734] [0.97007117 0.16921594 0.66213734] [0.63673784 0.13418857 0.49547067] [0.86581143 0.50254927 0.49547067] [0.49745073 0.36326216 0.49547067] [0.86581143 0.36326216 0.99547067] [0.49745073 0.13418857 0.99547067] [0.63673784 0.50254927 0.99547067] [0.30340451 0.4675219 0.828804 ] [0.5324781 0.8358826 0.828804 ] [0.1641174 0.69659549 0.828804 ] [0.5324781 0.69659549 0.328804 ] [0.1641174 0.4675219 0.328804 ] [0.30340451 0.8358826 0.328804 ] [0.29276545 0.39092649 0.65216558] [0.60907351 0.90183896 0.65216558] [0.09816104 0.70723455 0.65216558] [0.60907351 0.70723455 0.15216558] [0.09816104 0.39092649 0.15216558] [0.29276545 0.90183896 0.15216558] [0.95943211 0.72425982 0.98549892] [0.27574018 0.23517229 0.98549892] [0.76482771 0.04056789 0.98549892] [0.27574018 0.04056789 0.48549892] [0.76482771 0.72425982 0.48549892] [0.95943211 0.23517229 0.48549892] [0.62609878 0.05759316 0.31883225] [0.94240684 0.56850562 0.31883225] [0.43149438 0.37390122 0.31883225] [0.94240684 0.37390122 0.81883225] [0.43149438 0.05759316 0.81883225] [0.62609878 0.56850562 0.81883225] [0.46177882 0.64424349 0.64213413] [0.35575651 0.81753533 0.64213413] [0.18246467 0.53822118 0.64213413] [0.35575651 0.53822118 0.14213413] [0.18246467 0.64424349 0.14213413] [0.46177882 0.81753533 0.14213413] [0.12844548 0.97757682 0.97546746] [0.02242318 0.15086866 0.97546746] [0.84913134 0.87155452 0.97546746] [0.02242318 0.87155452 0.47546746] [0.84913134 0.97757682 0.47546746] [0.12844548 0.15086866 0.47546746] [0.79511215 0.31091015 0.30880079] [0.68908985 0.484202 0.30880079] [0.515798 0.20488785 0.30880079] [0.68908985 0.20488785 0.80880079] [0.515798 0.31091015 0.80880079] [0.79511215 0.484202 0.80880079]] cellpar = Cell([[9.63645272825654, 2.9589642441350383e-18, -8.299914379195681e-17], [-4.81822636412827, 8.345412865038028, -1.922764332415623e-16], [-7.577647765508476e-17, 1.5580880195823364e-15, 7.579232828914956]]) forces = [[-1.37025505e-09 -5.20317213e-10 2.11139401e-09] [ 1.13573545e-09 -9.26517073e-10 2.11139401e-09] [ 2.34519599e-10 1.44683429e-09 2.11139401e-09] [-2.34519599e-10 1.44683429e-09 2.11139401e-09] [ 1.37025505e-09 -5.20317213e-10 2.11139401e-09] [-1.13573545e-09 -9.26517073e-10 2.11139401e-09] [-1.37025505e-09 -5.20317213e-10 2.11139401e-09] [ 1.13573545e-09 -9.26517073e-10 2.11139401e-09] [ 2.34519599e-10 1.44683429e-09 2.11139401e-09] [-2.34519599e-10 1.44683429e-09 2.11139401e-09] [ 1.37025505e-09 -5.20317213e-10 2.11139401e-09] [-1.13573545e-09 -9.26517073e-10 2.11139401e-09] [-1.37025505e-09 -5.20317213e-10 2.11139401e-09] [ 1.13573545e-09 -9.26517073e-10 2.11139401e-09] [ 2.34519599e-10 1.44683429e-09 2.11139401e-09] [-2.34519599e-10 1.44683429e-09 2.11139401e-09] [ 1.37025505e-09 -5.20317213e-10 2.11139401e-09] [-1.13573545e-09 -9.26517073e-10 2.11139401e-09] [ 1.39515839e-09 -1.07094287e-09 2.86986307e-09] [ 2.29884535e-10 1.74371404e-09 2.86986307e-09] [-1.62504292e-09 -6.72771172e-10 2.86986307e-09] [ 1.62504292e-09 -6.72771172e-10 2.86986307e-09] [-1.39515839e-09 -1.07094287e-09 2.86986307e-09] [-2.29884535e-10 1.74371404e-09 2.86986307e-09] [ 1.39515839e-09 -1.07094287e-09 2.86986307e-09] [ 2.29884535e-10 1.74371404e-09 2.86986307e-09] [-1.62504292e-09 -6.72771172e-10 2.86986307e-09] [ 1.62504292e-09 -6.72771172e-10 2.86986307e-09] [-1.39515839e-09 -1.07094287e-09 2.86986307e-09] [-2.29884535e-10 1.74371404e-09 2.86986307e-09] [ 1.39515839e-09 -1.07094287e-09 2.86986307e-09] [ 2.29884535e-10 1.74371404e-09 2.86986307e-09] [-1.62504292e-09 -6.72771172e-10 2.86986307e-09] [ 1.62504292e-09 -6.72771172e-10 2.86986307e-09] [-1.39515839e-09 -1.07094287e-09 2.86986307e-09] [-2.29884535e-10 1.74371404e-09 2.86986307e-09] [ 1.57420864e-09 -1.74521572e-09 -1.40667432e-10] [ 7.24296826e-10 2.23591254e-09 -1.40667432e-10] [-2.29850547e-09 -4.90696817e-10 -1.40667432e-10] [ 2.29850547e-09 -4.90696817e-10 -1.40667432e-10] [-1.57420864e-09 -1.74521572e-09 -1.40667432e-10] [-7.24296826e-10 2.23591254e-09 -1.40667432e-10] [ 1.57420864e-09 -1.74521572e-09 -1.40667432e-10] [ 7.24296826e-10 2.23591254e-09 -1.40667432e-10] [-2.29850547e-09 -4.90696817e-10 -1.40667432e-10] [ 2.29850547e-09 -4.90696817e-10 -1.40667432e-10] [-1.57420864e-09 -1.74521572e-09 -1.40667432e-10] [-7.24296826e-10 2.23591254e-09 -1.40667432e-10] [ 1.57420864e-09 -1.74521572e-09 -1.40667432e-10] [ 7.24296826e-10 2.23591254e-09 -1.40667432e-10] [-2.29850547e-09 -4.90696817e-10 -1.40667432e-10] [ 2.29850547e-09 -4.90696817e-10 -1.40667432e-10] [-1.57420864e-09 -1.74521572e-09 -1.40667432e-10] [-7.24296826e-10 2.23591254e-09 -1.40667432e-10] [-5.28463866e-10 -1.52635168e-09 -4.84058791e-09] [ 1.58609127e-09 3.05512709e-10 -4.84058791e-09] [-1.05762740e-09 1.22083897e-09 -4.84058791e-09] [ 1.05762740e-09 1.22083897e-09 -4.84058791e-09] [ 5.28463866e-10 -1.52635168e-09 -4.84058791e-09] [-1.58609127e-09 3.05512709e-10 -4.84058791e-09] [-5.28463866e-10 -1.52635168e-09 -4.84058791e-09] [ 1.58609127e-09 3.05512709e-10 -4.84058791e-09] [-1.05762740e-09 1.22083897e-09 -4.84058791e-09] [ 1.05762740e-09 1.22083897e-09 -4.84058791e-09] [ 5.28463866e-10 -1.52635168e-09 -4.84058791e-09] [-1.58609127e-09 3.05512709e-10 -4.84058791e-09] [-5.28463866e-10 -1.52635168e-09 -4.84058791e-09] [ 1.58609127e-09 3.05512709e-10 -4.84058791e-09] [-1.05762740e-09 1.22083897e-09 -4.84058791e-09] [ 1.05762740e-09 1.22083897e-09 -4.84058791e-09] [ 5.28463866e-10 -1.52635168e-09 -4.84058791e-09] [-1.58609127e-09 3.05512709e-10 -4.84058791e-09]] stress = [-1.44608049e-10 -1.44608049e-10 -1.49731454e-10 -1.52493878e-27 -1.21086356e-26 7.67469936e-26] energy per atom = -4.386772746373473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0