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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 -330.103700 13.3878 BFGS: 1 14:09:04 -334.863688 4.5914 BFGS: 2 14:09:04 -337.056157 1.8361 BFGS: 3 14:09:04 -338.041596 1.8309 BFGS: 4 14:09:04 -338.393786 1.0300 BFGS: 5 14:09:04 -338.662168 0.1907 BFGS: 6 14:09:04 -338.685493 0.1405 BFGS: 7 14:09:04 -338.696968 0.0723 BFGS: 8 14:09:04 -338.697294 0.0667 BFGS: 9 14:09:05 -338.697727 0.0607 BFGS: 10 14:09:05 -338.698507 0.0656 BFGS: 11 14:09:05 -338.699894 0.0919 BFGS: 12 14:09:05 -338.701706 0.0862 BFGS: 13 14:09:06 -338.703554 0.0562 BFGS: 14 14:09:06 -338.705086 0.0658 BFGS: 15 14:09:06 -338.706306 0.0728 BFGS: 16 14:09:07 -338.707309 0.0743 BFGS: 17 14:09:07 -338.708343 0.0713 BFGS: 18 14:09:08 -338.709891 0.0648 BFGS: 19 14:09:08 -338.712721 0.1143 BFGS: 20 14:09:09 -338.715745 0.1495 BFGS: 21 14:09:09 -338.719045 0.1663 BFGS: 22 14:09:09 -338.722434 0.1716 BFGS: 23 14:09:10 -338.725995 0.1698 BFGS: 24 14:09:10 -338.729570 0.1638 BFGS: 25 14:09:10 -338.733124 0.1555 BFGS: 26 14:09:11 -338.736645 0.1462 BFGS: 27 14:09:11 -338.740135 0.1367 BFGS: 28 14:09:11 -338.743603 0.1273 BFGS: 29 14:09:11 -338.747060 0.1183 BFGS: 30 14:09:11 -338.750516 0.1097 BFGS: 31 14:09:11 -338.753979 0.1016 BFGS: 32 14:09:12 -338.757547 0.0976 BFGS: 33 14:09:12 -338.761041 0.1007 BFGS: 34 14:09:12 -338.764557 0.1035 BFGS: 35 14:09:12 -338.768097 0.1061 BFGS: 36 14:09:13 -338.771663 0.1085 BFGS: 37 14:09:13 -338.775254 0.1108 BFGS: 38 14:09:13 -338.778872 0.1129 BFGS: 39 14:09:14 -338.782514 0.1149 BFGS: 40 14:09:14 -338.786182 0.1167 BFGS: 41 14:09:14 -338.789874 0.1184 BFGS: 42 14:09:14 -338.793589 0.1200 BFGS: 43 14:09:14 -338.797325 0.1214 BFGS: 44 14:09:15 -338.801083 0.1228 BFGS: 45 14:09:15 -338.804860 0.1240 BFGS: 46 14:09:15 -338.808656 0.1252 BFGS: 47 14:09:15 -338.812469 0.1262 BFGS: 48 14:09:16 -338.816298 0.1271 BFGS: 49 14:09:16 -338.820142 0.1280 BFGS: 50 14:09:17 -338.823999 0.1287 BFGS: 51 14:09:17 -338.827869 0.1294 BFGS: 52 14:09:18 -338.831749 0.1300 BFGS: 53 14:09:18 -338.835639 0.1305 BFGS: 54 14:09:18 -338.839537 0.1309 BFGS: 55 14:09:19 -338.843442 0.1313 BFGS: 56 14:09:19 -338.847353 0.1316 BFGS: 57 14:09:20 -338.851268 0.1318 BFGS: 58 14:09:20 -338.855187 0.1320 BFGS: 59 14:09:21 -338.859107 0.1320 BFGS: 60 14:09:21 -338.863028 0.1321 BFGS: 61 14:09:21 -338.866949 0.1320 BFGS: 62 14:09:21 -338.870867 0.1319 BFGS: 63 14:09:22 -338.874782 0.1317 BFGS: 64 14:09:22 -338.878692 0.1315 BFGS: 65 14:09:22 -338.882597 0.1312 BFGS: 66 14:09:22 -338.886494 0.1308 BFGS: 67 14:09:22 -338.890382 0.1304 BFGS: 68 14:09:22 -338.894260 0.1300 BFGS: 69 14:09:23 -338.898128 0.1294 BFGS: 70 14:09:23 -338.901982 0.1288 BFGS: 71 14:09:23 -338.905822 0.1282 BFGS: 72 14:09:24 -338.909647 0.1275 BFGS: 73 14:09:24 -338.913455 0.1268 BFGS: 74 14:09:25 -338.917245 0.1260 BFGS: 75 14:09:25 -338.921015 0.1251 BFGS: 76 14:09:26 -338.924763 0.1242 BFGS: 77 14:09:26 -338.928490 0.1232 BFGS: 78 14:09:26 -338.932192 0.1222 BFGS: 79 14:09:27 -338.935868 0.1211 BFGS: 80 14:09:27 -338.939518 0.1200 BFGS: 81 14:09:28 -338.943138 0.1188 BFGS: 82 14:09:28 -338.946729 0.1176 BFGS: 83 14:09:29 -338.950288 0.1163 BFGS: 84 14:09:29 -338.953813 0.1149 BFGS: 85 14:09:30 -338.957304 0.1135 BFGS: 86 14:09:31 -338.960758 0.1121 BFGS: 87 14:09:31 -338.964173 0.1106 BFGS: 88 14:09:31 -338.967549 0.1090 BFGS: 89 14:09:32 -338.970883 0.1074 BFGS: 90 14:09:32 -338.974173 0.1058 BFGS: 91 14:09:33 -338.977418 0.1040 BFGS: 92 14:09:33 -338.980616 0.1023 BFGS: 93 14:09:34 -338.983764 0.1004 BFGS: 94 14:09:34 -338.986862 0.0985 BFGS: 95 14:09:35 -338.989907 0.0966 BFGS: 96 14:09:35 -338.992896 0.0945 BFGS: 97 14:09:36 -338.995829 0.0925 BFGS: 98 14:09:36 -338.998702 0.0903 BFGS: 99 14:09:37 -339.001514 0.0881 BFGS: 100 14:09:37 -339.004262 0.0859 BFGS: 101 14:09:38 -339.006944 0.0836 BFGS: 102 14:09:38 -339.009558 0.0812 BFGS: 103 14:09:39 -339.012100 0.0787 BFGS: 104 14:09:39 -339.014569 0.0762 BFGS: 105 14:09:40 -339.016962 0.0736 BFGS: 106 14:09:40 -339.019276 0.0709 BFGS: 107 14:09:41 -339.021509 0.0681 BFGS: 108 14:09:41 -339.023656 0.0653 BFGS: 109 14:09:42 -339.025716 0.0624 BFGS: 110 14:09:42 -339.027684 0.0594 BFGS: 111 14:09:43 -339.029558 0.0563 BFGS: 112 14:09:43 -339.031334 0.0531 BFGS: 113 14:09:44 -339.033007 0.0498 BFGS: 114 14:09:44 -339.034575 0.0464 BFGS: 115 14:09:44 -339.036032 0.0429 BFGS: 116 14:09:45 -339.037373 0.0404 BFGS: 117 14:09:45 -339.038595 0.0385 BFGS: 118 14:09:46 -339.039691 0.0363 BFGS: 119 14:09:46 -339.040655 0.0339 BFGS: 120 14:09:46 -339.041479 0.0312 BFGS: 121 14:09:47 -339.042156 0.0281 BFGS: 122 14:09:47 -339.042676 0.0246 BFGS: 123 14:09:47 -339.043025 0.0202 BFGS: 124 14:09:48 -339.043086 0.0150 BFGS: 125 14:09:48 -339.043132 0.0138 BFGS: 126 14:09:48 -339.043330 0.0131 BFGS: 127 14:09:49 -339.043400 0.0130 BFGS: 128 14:09:49 -339.043430 0.0134 BFGS: 129 14:09:50 -339.043449 0.0135 BFGS: 130 14:09:51 -339.043502 0.0138 BFGS: 131 14:09:51 -339.043627 0.0145 BFGS: 132 14:09:51 -339.043957 0.0177 BFGS: 133 14:09:52 -339.044745 0.0271 BFGS: 134 14:09:52 -339.046114 0.0347 BFGS: 135 14:09:53 -339.047155 0.0364 BFGS: 136 14:09:54 -339.048096 0.0359 BFGS: 137 14:09:54 -339.048968 0.0340 BFGS: 138 14:09:55 -339.049768 0.0313 BFGS: 139 14:09:55 -339.050490 0.0280 BFGS: 140 14:09:55 -339.051128 0.0242 BFGS: 141 14:09:56 -339.051676 0.0201 BFGS: 142 14:09:56 -339.052040 0.0159 BFGS: 143 14:09:57 -339.052397 0.0115 BFGS: 144 14:09:58 -339.052656 0.0089 BFGS: 145 14:09:58 -339.052816 0.0073 BFGS: 146 14:09:59 -339.052877 0.0059 BFGS: 147 14:09:59 -339.052883 0.0059 BFGS: 148 14:10:00 -339.053030 0.0067 BFGS: 149 14:10:00 -339.053190 0.0077 BFGS: 150 14:10:01 -339.053628 0.0159 BFGS: 151 14:10:01 -339.054475 0.0305 BFGS: 152 14:10:02 -339.055333 0.0415 BFGS: 153 14:10:02 -339.056106 0.0457 BFGS: 154 14:10:03 -339.056847 0.0456 BFGS: 155 14:10:03 -339.057547 0.0432 BFGS: 156 14:10:03 -339.058188 0.0388 BFGS: 157 14:10:03 -339.058746 0.0330 BFGS: 158 14:10:03 -339.059204 0.0261 BFGS: 159 14:10:04 -339.059455 0.0186 BFGS: 160 14:10:04 -339.059661 0.0102 BFGS: 161 14:10:04 -339.059718 0.0031 BFGS: 162 14:10:05 -339.059720 0.0020 BFGS: 163 14:10:05 -339.059723 0.0003 BFGS: 164 14:10:05 -339.059724 0.0001 BFGS: 165 14:10:06 -339.059724 0.0000 BFGS: 166 14:10:06 -339.059724 0.0000 BFGS: 167 14:10:07 -339.059724 0.0000 BFGS: 168 14:10:07 -339.059724 0.0000 BFGS: 169 14:10:07 -339.059724 0.0000 BFGS: 170 14:10:08 -339.059724 0.0000 BFGS: 171 14:10:08 -339.059724 0.0000 BFGS: 172 14:10:08 -339.059724 0.0000 Minimization converged after 172 steps. Maximum force component: 6.814002688970716e-09 eV/Angstrom Maximum stress component: 1.6103078230980577e-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 = [[0.63732399 0.16953639 0.36151658] [0.83046361 0.4677876 0.36151658] [0.5322124 0.36267601 0.36151658] [0.83046361 0.36267601 0.86151658] [0.5322124 0.16953639 0.86151658] [0.63732399 0.4677876 0.86151658] [0.30399066 0.50286972 0.69484991] [0.49713028 0.80112094 0.69484991] [0.19887906 0.69600934 0.69484991] [0.49713028 0.69600934 0.19484991] [0.19887906 0.50286972 0.19484991] [0.30399066 0.80112094 0.19484991] [0.97065733 0.83620306 0.02818325] [0.16379694 0.13445427 0.02818325] [0.86554573 0.02934267 0.02818325] [0.16379694 0.02934267 0.52818325] [0.86554573 0.83620306 0.52818325] [0.97065733 0.13445427 0.52818325] [0.97042572 0.83737379 0.1703745 ] [0.16262621 0.13305193 0.1703745 ] [0.86694807 0.02957428 0.1703745 ] [0.16262621 0.02957428 0.6703745 ] [0.86694807 0.83737379 0.6703745 ] [0.97042572 0.13305193 0.6703745 ] [0.63709239 0.17070712 0.50370783] [0.82929288 0.46638527 0.50370783] [0.53361473 0.36290761 0.50370783] [0.82929288 0.36290761 0.00370783] [0.53361473 0.17070712 0.00370783] [0.63709239 0.46638527 0.00370783] [0.30375906 0.50404045 0.83704117] [0.49595955 0.7997186 0.83704117] [0.2002814 0.69624094 0.83704117] [0.49595955 0.69624094 0.33704117] [0.2002814 0.50404045 0.33704117] [0.30375906 0.7997186 0.33704117] [0.28261167 0.3811797 0.65247257] [0.6188203 0.90143197 0.65247257] [0.09856803 0.71738833 0.65247257] [0.6188203 0.71738833 0.15247257] [0.09856803 0.3811797 0.15247257] [0.28261167 0.90143197 0.15247257] [0.94927834 0.71451303 0.9858059 ] [0.28548697 0.23476531 0.9858059 ] [0.76523469 0.05072166 0.9858059 ] [0.28548697 0.05072166 0.4858059 ] [0.76523469 0.71451303 0.4858059 ] [0.94927834 0.23476531 0.4858059 ] [0.615945 0.04784637 0.31913923] [0.95215363 0.56809864 0.31913923] [0.43190136 0.384055 0.31913923] [0.95215363 0.384055 0.81913923] [0.43190136 0.04784637 0.81913923] [0.615945 0.56809864 0.81913923] [0.46272294 0.63841799 0.63000302] [0.36158201 0.82430495 0.63000302] [0.17569505 0.53727706 0.63000302] [0.36158201 0.53727706 0.13000302] [0.17569505 0.63841799 0.13000302] [0.46272294 0.82430495 0.13000302] [0.12938961 0.97175133 0.96333636] [0.02824867 0.15763828 0.96333636] [0.84236172 0.87061039 0.96333636] [0.02824867 0.87061039 0.46333636] [0.84236172 0.97175133 0.46333636] [0.12938961 0.15763828 0.46333636] [0.79605628 0.30508466 0.29666969] [0.69491534 0.49097162 0.29666969] [0.50902838 0.20394372 0.29666969] [0.69491534 0.20394372 0.79666969] [0.50902838 0.30508466 0.79666969] [0.79605628 0.49097162 0.79666969]] cellpar = Cell([[9.262807776274816, -2.669987444377687e-19, -7.725827846406307e-17], [-4.631403888137408, 8.021826844626052, -1.088515597690376e-16], [-6.996974136116399e-17, 1.5778112285905632e-15, 7.702692320600608]]) forces = [[-3.80434598e-10 5.89057685e-09 -4.24925267e-09] [-4.91117190e-09 -3.27475445e-09 -4.24925267e-09] [ 5.29160650e-09 -2.61582240e-09 -4.24925267e-09] [-5.29160650e-09 -2.61582240e-09 -4.24925267e-09] [ 3.80434598e-10 5.89057685e-09 -4.24925267e-09] [ 4.91117190e-09 -3.27475445e-09 -4.24925267e-09] [-3.80434598e-10 5.89057685e-09 -4.24925267e-09] [-4.91117190e-09 -3.27475445e-09 -4.24925267e-09] [ 5.29160650e-09 -2.61582240e-09 -4.24925267e-09] [-5.29160650e-09 -2.61582240e-09 -4.24925267e-09] [ 3.80434598e-10 5.89057685e-09 -4.24925267e-09] [ 4.91117190e-09 -3.27475445e-09 -4.24925267e-09] [-3.80434598e-10 5.89057685e-09 -4.24925267e-09] [-4.91117190e-09 -3.27475445e-09 -4.24925267e-09] [ 5.29160650e-09 -2.61582240e-09 -4.24925267e-09] [-5.29160650e-09 -2.61582240e-09 -4.24925267e-09] [ 3.80434598e-10 5.89057685e-09 -4.24925267e-09] [ 4.91117190e-09 -3.27475445e-09 -4.24925267e-09] [ 8.79707980e-10 1.34077636e-09 -1.36224601e-09] [-1.60100038e-09 9.14612788e-11 -1.36224601e-09] [ 7.21292398e-10 -1.43223764e-09 -1.36224601e-09] [-7.21292398e-10 -1.43223764e-09 -1.36224601e-09] [-8.79707980e-10 1.34077636e-09 -1.36224601e-09] [ 1.60100038e-09 9.14612788e-11 -1.36224601e-09] [ 8.79707980e-10 1.34077636e-09 -1.36224601e-09] [-1.60100038e-09 9.14612788e-11 -1.36224601e-09] [ 7.21292398e-10 -1.43223764e-09 -1.36224601e-09] [-7.21292398e-10 -1.43223764e-09 -1.36224601e-09] [-8.79707980e-10 1.34077636e-09 -1.36224601e-09] [ 1.60100038e-09 9.14612788e-11 -1.36224601e-09] [ 8.79707980e-10 1.34077636e-09 -1.36224601e-09] [-1.60100038e-09 9.14612788e-11 -1.36224601e-09] [ 7.21292398e-10 -1.43223764e-09 -1.36224601e-09] [-7.21292398e-10 -1.43223764e-09 -1.36224601e-09] [-8.79707980e-10 1.34077636e-09 -1.36224601e-09] [ 1.60100038e-09 9.14612788e-11 -1.36224601e-09] [ 5.16901794e-10 -1.35664643e-09 -1.20250290e-09] [ 9.16439374e-10 1.12597330e-09 -1.20250290e-09] [-1.43334117e-09 2.30673129e-10 -1.20250290e-09] [ 1.43334117e-09 2.30673129e-10 -1.20250290e-09] [-5.16901794e-10 -1.35664643e-09 -1.20250290e-09] [-9.16439374e-10 1.12597330e-09 -1.20250290e-09] [ 5.16901794e-10 -1.35664643e-09 -1.20250290e-09] [ 9.16439374e-10 1.12597330e-09 -1.20250290e-09] [-1.43334117e-09 2.30673129e-10 -1.20250290e-09] [ 1.43334117e-09 2.30673129e-10 -1.20250290e-09] [-5.16901794e-10 -1.35664643e-09 -1.20250290e-09] [-9.16439374e-10 1.12597330e-09 -1.20250290e-09] [ 5.16901794e-10 -1.35664643e-09 -1.20250290e-09] [ 9.16439374e-10 1.12597330e-09 -1.20250290e-09] [-1.43334117e-09 2.30673129e-10 -1.20250290e-09] [ 1.43334117e-09 2.30673129e-10 -1.20250290e-09] [-5.16901794e-10 -1.35664643e-09 -1.20250290e-09] [-9.16439374e-10 1.12597330e-09 -1.20250290e-09] [-4.18256653e-09 -2.38593185e-09 6.81400269e-09] [ 4.15756086e-09 -2.42924294e-09 6.81400269e-09] [ 2.50056735e-11 4.81517479e-09 6.81400269e-09] [-2.50056735e-11 4.81517479e-09 6.81400269e-09] [ 4.18256653e-09 -2.38593185e-09 6.81400269e-09] [-4.15756086e-09 -2.42924294e-09 6.81400269e-09] [-4.18256653e-09 -2.38593185e-09 6.81400269e-09] [ 4.15756086e-09 -2.42924294e-09 6.81400269e-09] [ 2.50056735e-11 4.81517479e-09 6.81400269e-09] [-2.50056735e-11 4.81517479e-09 6.81400269e-09] [ 4.18256653e-09 -2.38593185e-09 6.81400269e-09] [-4.15756086e-09 -2.42924294e-09 6.81400269e-09] [-4.18256653e-09 -2.38593185e-09 6.81400269e-09] [ 4.15756086e-09 -2.42924294e-09 6.81400269e-09] [ 2.50056735e-11 4.81517479e-09 6.81400269e-09] [-2.50056735e-11 4.81517479e-09 6.81400269e-09] [ 4.18256653e-09 -2.38593185e-09 6.81400269e-09] [-4.15756086e-09 -2.42924294e-09 6.81400269e-09]] stress = [1.43329756e-10 1.43329756e-10 1.61030782e-10 8.56889324e-27 1.47583130e-26 1.33719363e-26] energy per atom = -4.655333424379218 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0