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 17:11:30 -330.103700 13.387834 BFGS: 1 17:11:30 -334.863688 4.591405 BFGS: 2 17:11:31 -337.056157 1.836111 BFGS: 3 17:11:32 -338.041596 1.830944 BFGS: 4 17:11:33 -338.393786 1.029980 BFGS: 5 17:11:34 -338.662168 0.190697 BFGS: 6 17:11:36 -338.685493 0.140505 BFGS: 7 17:11:36 -338.696968 0.072320 BFGS: 8 17:11:37 -338.697294 0.066666 BFGS: 9 17:11:38 -338.697727 0.060736 BFGS: 10 17:11:39 -338.698507 0.065586 BFGS: 11 17:11:40 -338.699894 0.091922 BFGS: 12 17:11:41 -338.701706 0.086179 BFGS: 13 17:11:42 -338.703554 0.056169 BFGS: 14 17:11:42 -338.705086 0.065848 BFGS: 15 17:11:43 -338.706306 0.072767 BFGS: 16 17:11:45 -338.707309 0.074305 BFGS: 17 17:11:45 -338.708343 0.071342 BFGS: 18 17:11:46 -338.709891 0.064843 BFGS: 19 17:11:46 -338.712721 0.114337 BFGS: 20 17:11:47 -338.715745 0.149539 BFGS: 21 17:11:48 -338.719045 0.166302 BFGS: 22 17:11:49 -338.722434 0.171595 BFGS: 23 17:11:49 -338.725995 0.169823 BFGS: 24 17:11:50 -338.729570 0.163776 BFGS: 25 17:11:52 -338.733124 0.155501 BFGS: 26 17:11:53 -338.736645 0.146231 BFGS: 27 17:11:54 -338.740135 0.136701 BFGS: 28 17:11:54 -338.743603 0.127321 BFGS: 29 17:11:55 -338.747060 0.118299 BFGS: 30 17:11:56 -338.750516 0.109729 BFGS: 31 17:11:57 -338.753979 0.101636 BFGS: 32 17:11:58 -338.757547 0.097638 BFGS: 33 17:11:58 -338.761041 0.100658 BFGS: 34 17:11:59 -338.764557 0.103466 BFGS: 35 17:11:59 -338.768097 0.106086 BFGS: 36 17:12:00 -338.771663 0.108528 BFGS: 37 17:12:00 -338.775254 0.110804 BFGS: 38 17:12:01 -338.778872 0.112921 BFGS: 39 17:12:01 -338.782514 0.114891 BFGS: 40 17:12:03 -338.786182 0.116721 BFGS: 41 17:12:04 -338.789874 0.118419 BFGS: 42 17:12:05 -338.793589 0.119992 BFGS: 43 17:12:05 -338.797325 0.121446 BFGS: 44 17:12:06 -338.801083 0.122787 BFGS: 45 17:12:07 -338.804860 0.124021 BFGS: 46 17:12:08 -338.808656 0.125151 BFGS: 47 17:12:09 -338.812469 0.126183 BFGS: 48 17:12:10 -338.816298 0.127120 BFGS: 49 17:12:10 -338.820142 0.127966 BFGS: 50 17:12:11 -338.823999 0.128725 BFGS: 51 17:12:12 -338.827869 0.129399 BFGS: 52 17:12:13 -338.831749 0.129992 BFGS: 53 17:12:13 -338.835639 0.130505 BFGS: 54 17:12:14 -338.839537 0.130942 BFGS: 55 17:12:15 -338.843442 0.131303 BFGS: 56 17:12:15 -338.847353 0.131593 BFGS: 57 17:12:16 -338.851268 0.131812 BFGS: 58 17:12:17 -338.855187 0.131961 BFGS: 59 17:12:17 -338.859107 0.132043 BFGS: 60 17:12:18 -338.863028 0.132060 BFGS: 61 17:12:19 -338.866949 0.132011 BFGS: 62 17:12:19 -338.870867 0.131900 BFGS: 63 17:12:20 -338.874782 0.131726 BFGS: 64 17:12:21 -338.878692 0.131490 BFGS: 65 17:12:21 -338.882597 0.131195 BFGS: 66 17:12:22 -338.886494 0.130840 BFGS: 67 17:12:23 -338.890382 0.130427 BFGS: 68 17:12:23 -338.894260 0.129956 BFGS: 69 17:12:24 -338.898128 0.129428 BFGS: 70 17:12:25 -338.901982 0.128844 BFGS: 71 17:12:25 -338.905822 0.128204 BFGS: 72 17:12:26 -338.909647 0.127508 BFGS: 73 17:12:27 -338.913455 0.126757 BFGS: 74 17:12:27 -338.917245 0.125952 BFGS: 75 17:12:28 -338.921015 0.125092 BFGS: 76 17:12:29 -338.924763 0.124179 BFGS: 77 17:12:29 -338.928490 0.123211 BFGS: 78 17:12:30 -338.932192 0.122190 BFGS: 79 17:12:31 -338.935868 0.121116 BFGS: 80 17:12:31 -338.939518 0.119988 BFGS: 81 17:12:32 -338.943138 0.118807 BFGS: 82 17:12:33 -338.946729 0.117572 BFGS: 83 17:12:33 -338.950288 0.116284 BFGS: 84 17:12:34 -338.953813 0.114943 BFGS: 85 17:12:35 -338.957304 0.113548 BFGS: 86 17:12:35 -338.960758 0.112098 BFGS: 87 17:12:36 -338.964173 0.110595 BFGS: 88 17:12:36 -338.967549 0.109037 BFGS: 89 17:12:37 -338.970883 0.107424 BFGS: 90 17:12:38 -338.974173 0.105755 BFGS: 91 17:12:38 -338.977418 0.104031 BFGS: 92 17:12:39 -338.980616 0.102250 BFGS: 93 17:12:40 -338.983764 0.100413 BFGS: 94 17:12:40 -338.986862 0.098517 BFGS: 95 17:12:41 -338.989907 0.096563 BFGS: 96 17:12:42 -338.992896 0.094549 BFGS: 97 17:12:42 -338.995829 0.092476 BFGS: 98 17:12:43 -338.998702 0.090341 BFGS: 99 17:12:44 -339.001514 0.088143 BFGS: 100 17:12:44 -339.004262 0.085882 BFGS: 101 17:12:45 -339.006944 0.083556 BFGS: 102 17:12:46 -339.009558 0.081163 BFGS: 103 17:12:46 -339.012100 0.078703 BFGS: 104 17:12:47 -339.014569 0.076172 BFGS: 105 17:12:48 -339.016962 0.073570 BFGS: 106 17:12:48 -339.019276 0.070894 BFGS: 107 17:12:49 -339.021509 0.068141 BFGS: 108 17:12:50 -339.023656 0.065309 BFGS: 109 17:12:50 -339.025716 0.062395 BFGS: 110 17:12:51 -339.027684 0.059395 BFGS: 111 17:12:52 -339.029558 0.056305 BFGS: 112 17:12:52 -339.031334 0.053120 BFGS: 113 17:12:53 -339.033007 0.049836 BFGS: 114 17:12:54 -339.034575 0.046446 BFGS: 115 17:12:54 -339.036032 0.042942 BFGS: 116 17:12:55 -339.037373 0.040433 BFGS: 117 17:12:56 -339.038595 0.038466 BFGS: 118 17:12:56 -339.039691 0.036296 BFGS: 119 17:12:57 -339.040655 0.033889 BFGS: 120 17:12:57 -339.041479 0.031194 BFGS: 121 17:12:58 -339.042156 0.028134 BFGS: 122 17:12:59 -339.042676 0.024571 BFGS: 123 17:12:59 -339.043025 0.020202 BFGS: 124 17:13:00 -339.043086 0.015034 BFGS: 125 17:13:01 -339.043132 0.013831 BFGS: 126 17:13:01 -339.043330 0.013137 BFGS: 127 17:13:02 -339.043400 0.013017 BFGS: 128 17:13:03 -339.043430 0.013418 BFGS: 129 17:13:03 -339.043449 0.013521 BFGS: 130 17:13:04 -339.043502 0.013797 BFGS: 131 17:13:05 -339.043627 0.014464 BFGS: 132 17:13:05 -339.043957 0.017701 BFGS: 133 17:13:06 -339.044745 0.027120 BFGS: 134 17:13:07 -339.046114 0.034676 BFGS: 135 17:13:07 -339.047155 0.036415 BFGS: 136 17:13:08 -339.048096 0.035872 BFGS: 137 17:13:09 -339.048968 0.034023 BFGS: 138 17:13:09 -339.049768 0.031308 BFGS: 139 17:13:10 -339.050490 0.027983 BFGS: 140 17:13:11 -339.051128 0.024219 BFGS: 141 17:13:13 -339.051676 0.020141 BFGS: 142 17:13:14 -339.052040 0.015852 BFGS: 143 17:13:15 -339.052397 0.011465 BFGS: 144 17:13:17 -339.052656 0.008859 BFGS: 145 17:13:19 -339.052816 0.007308 BFGS: 146 17:13:20 -339.052877 0.005883 BFGS: 147 17:13:21 -339.052883 0.005919 BFGS: 148 17:13:22 -339.053030 0.006687 BFGS: 149 17:13:23 -339.053190 0.007747 BFGS: 150 17:13:24 -339.053628 0.015931 BFGS: 151 17:13:25 -339.054475 0.030521 BFGS: 152 17:13:26 -339.055333 0.041452 BFGS: 153 17:13:27 -339.056106 0.045651 BFGS: 154 17:13:29 -339.056847 0.045643 BFGS: 155 17:13:30 -339.057547 0.043173 BFGS: 156 17:13:31 -339.058188 0.038781 BFGS: 157 17:13:32 -339.058746 0.032969 BFGS: 158 17:13:33 -339.059204 0.026149 BFGS: 159 17:13:34 -339.059455 0.018553 BFGS: 160 17:13:36 -339.059661 0.010157 BFGS: 161 17:13:38 -339.059718 0.003057 BFGS: 162 17:13:39 -339.059720 0.001980 BFGS: 163 17:13:40 -339.059723 0.000277 BFGS: 164 17:13:42 -339.059724 0.000112 BFGS: 165 17:13:43 -339.059724 0.000030 BFGS: 166 17:13:44 -339.059724 0.000011 BFGS: 167 17:13:45 -339.059724 0.000003 BFGS: 168 17:13:46 -339.059724 0.000001 BFGS: 169 17:13:47 -339.059724 0.000000 BFGS: 170 17:13:48 -339.059724 0.000000 BFGS: 171 17:13:49 -339.059724 0.000000 BFGS: 172 17:13:49 -339.059724 0.000000 Minimization converged after 172 steps. Maximum force component: 6.8175513280648e-09 eV/Angstrom Maximum stress component: 1.608883544947827e-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([[9.262807776271648, -8.85097390509935e-18, -7.725827846502315e-17], [-4.631403888135824, 8.021826844623341, -1.0885155977042476e-16], [-6.99697413621032e-17, 1.5778112285879937e-15, 7.702692320590427]]) forces = [[-3.82108323e-10 5.89619610e-09 -4.25671817e-09] [-4.91520145e-09 -3.27901356e-09 -4.25671817e-09] [ 5.29730977e-09 -2.61718254e-09 -4.25671817e-09] [-5.29730977e-09 -2.61718254e-09 -4.25671817e-09] [ 3.82108323e-10 5.89619610e-09 -4.25671817e-09] [ 4.91520145e-09 -3.27901356e-09 -4.25671817e-09] [-3.82108323e-10 5.89619610e-09 -4.25671817e-09] [-4.91520145e-09 -3.27901356e-09 -4.25671817e-09] [ 5.29730977e-09 -2.61718254e-09 -4.25671817e-09] [-5.29730977e-09 -2.61718254e-09 -4.25671817e-09] [ 3.82108323e-10 5.89619610e-09 -4.25671817e-09] [ 4.91520145e-09 -3.27901356e-09 -4.25671817e-09] [-3.82108323e-10 5.89619610e-09 -4.25671817e-09] [-4.91520145e-09 -3.27901356e-09 -4.25671817e-09] [ 5.29730977e-09 -2.61718254e-09 -4.25671817e-09] [-5.29730977e-09 -2.61718254e-09 -4.25671817e-09] [ 3.82108323e-10 5.89619610e-09 -4.25671817e-09] [ 4.91520145e-09 -3.27901356e-09 -4.25671817e-09] [ 8.80827358e-10 1.33811040e-09 -1.36037621e-09] [-1.59925128e-09 9.37636693e-11 -1.36037621e-09] [ 7.18423919e-10 -1.43187407e-09 -1.36037621e-09] [-7.18423919e-10 -1.43187407e-09 -1.36037621e-09] [-8.80827358e-10 1.33811040e-09 -1.36037621e-09] [ 1.59925128e-09 9.37636693e-11 -1.36037621e-09] [ 8.80827358e-10 1.33811040e-09 -1.36037621e-09] [-1.59925128e-09 9.37636693e-11 -1.36037621e-09] [ 7.18423919e-10 -1.43187407e-09 -1.36037621e-09] [-7.18423919e-10 -1.43187407e-09 -1.36037621e-09] [-8.80827358e-10 1.33811040e-09 -1.36037621e-09] [ 1.59925128e-09 9.37636693e-11 -1.36037621e-09] [ 8.80827358e-10 1.33811040e-09 -1.36037621e-09] [-1.59925128e-09 9.37636693e-11 -1.36037621e-09] [ 7.18423919e-10 -1.43187407e-09 -1.36037621e-09] [-7.18423919e-10 -1.43187407e-09 -1.36037621e-09] [-8.80827358e-10 1.33811040e-09 -1.36037621e-09] [ 1.59925128e-09 9.37636693e-11 -1.36037621e-09] [ 5.17907098e-10 -1.35862735e-09 -1.20045442e-09] [ 9.17652252e-10 1.12783438e-09 -1.20045442e-09] [-1.43555935e-09 2.30792972e-10 -1.20045442e-09] [ 1.43555935e-09 2.30792972e-10 -1.20045442e-09] [-5.17907098e-10 -1.35862735e-09 -1.20045442e-09] [-9.17652252e-10 1.12783438e-09 -1.20045442e-09] [ 5.17907098e-10 -1.35862735e-09 -1.20045442e-09] [ 9.17652252e-10 1.12783438e-09 -1.20045442e-09] [-1.43555935e-09 2.30792972e-10 -1.20045442e-09] [ 1.43555935e-09 2.30792972e-10 -1.20045442e-09] [-5.17907098e-10 -1.35862735e-09 -1.20045442e-09] [-9.17652252e-10 1.12783438e-09 -1.20045442e-09] [ 5.17907098e-10 -1.35862735e-09 -1.20045442e-09] [ 9.17652252e-10 1.12783438e-09 -1.20045442e-09] [-1.43555935e-09 2.30792972e-10 -1.20045442e-09] [ 1.43555935e-09 2.30792972e-10 -1.20045442e-09] [-5.17907098e-10 -1.35862735e-09 -1.20045442e-09] [-9.17652252e-10 1.12783438e-09 -1.20045442e-09] [-4.19346128e-09 -2.38457177e-09 6.81755133e-09] [ 4.16183037e-09 -2.43935811e-09 6.81755133e-09] [ 3.16309097e-11 4.82392988e-09 6.81755133e-09] [-3.16309097e-11 4.82392988e-09 6.81755133e-09] [ 4.19346128e-09 -2.38457177e-09 6.81755133e-09] [-4.16183037e-09 -2.43935811e-09 6.81755133e-09] [-4.19346128e-09 -2.38457177e-09 6.81755133e-09] [ 4.16183037e-09 -2.43935811e-09 6.81755133e-09] [ 3.16309097e-11 4.82392988e-09 6.81755133e-09] [-3.16309097e-11 4.82392988e-09 6.81755133e-09] [ 4.19346128e-09 -2.38457177e-09 6.81755133e-09] [-4.16183037e-09 -2.43935811e-09 6.81755133e-09] [-4.19346128e-09 -2.38457177e-09 6.81755133e-09] [ 4.16183037e-09 -2.43935811e-09 6.81755133e-09] [ 3.16309097e-11 4.82392988e-09 6.81755133e-09] [-3.16309097e-11 4.82392988e-09 6.81755133e-09] [ 4.19346128e-09 -2.38457177e-09 6.81755133e-09] [-4.16183037e-09 -2.43935811e-09 6.81755133e-09]] stress = [1.43468325e-10 1.43468325e-10 1.60888354e-10 8.50696214e-27 1.47476699e-26 9.37773668e-27] energy per atom = -4.6553334243791875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0