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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 17:11:31 -329.635375 13.399594 BFGS: 1 17:11:32 -334.498584 4.544242 BFGS: 2 17:11:32 -336.782281 1.869194 BFGS: 3 17:11:33 -337.863738 1.871535 BFGS: 4 17:11:34 -338.229376 1.034127 BFGS: 5 17:11:35 -338.490566 0.208659 BFGS: 6 17:11:36 -338.515975 0.156935 BFGS: 7 17:11:37 -338.527875 0.072559 BFGS: 8 17:11:38 -338.528197 0.066348 BFGS: 9 17:11:38 -338.528487 0.061806 BFGS: 10 17:11:39 -338.529154 0.060538 BFGS: 11 17:11:40 -338.530461 0.098342 BFGS: 12 17:11:41 -338.532557 0.114133 BFGS: 13 17:11:42 -338.534919 0.082223 BFGS: 14 17:11:43 -338.536791 0.059516 BFGS: 15 17:11:45 -338.538186 0.069767 BFGS: 16 17:11:47 -338.539539 0.076600 BFGS: 17 17:11:48 -338.541236 0.080471 BFGS: 18 17:11:49 -338.543687 0.075922 BFGS: 19 17:11:51 -338.546587 0.069788 BFGS: 20 17:11:53 -338.549650 0.083364 BFGS: 21 17:11:54 -338.552888 0.106791 BFGS: 22 17:11:55 -338.556247 0.121053 BFGS: 23 17:11:55 -338.559676 0.128808 BFGS: 24 17:11:56 -338.563137 0.132152 BFGS: 25 17:11:57 -338.566608 0.132631 BFGS: 26 17:11:58 -338.570081 0.131334 BFGS: 27 17:11:58 -338.573553 0.128989 BFGS: 28 17:11:59 -338.577026 0.126072 BFGS: 29 17:12:00 -338.580507 0.122877 BFGS: 30 17:12:01 -338.583998 0.119583 BFGS: 31 17:12:02 -338.587506 0.116296 BFGS: 32 17:12:02 -338.591032 0.113073 BFGS: 33 17:12:02 -338.594579 0.109945 BFGS: 34 17:12:03 -338.598150 0.106924 BFGS: 35 17:12:03 -338.601745 0.105869 BFGS: 36 17:12:04 -338.605364 0.108661 BFGS: 37 17:12:05 -338.609007 0.111250 BFGS: 38 17:12:06 -338.612675 0.113651 BFGS: 39 17:12:08 -338.616366 0.115877 BFGS: 40 17:12:09 -338.620080 0.117941 BFGS: 41 17:12:11 -338.623816 0.119852 BFGS: 42 17:12:12 -338.627573 0.121622 BFGS: 43 17:12:12 -338.631349 0.123257 BFGS: 44 17:12:13 -338.635143 0.124765 BFGS: 45 17:12:15 -338.638955 0.126152 BFGS: 46 17:12:16 -338.642783 0.127426 BFGS: 47 17:12:17 -338.646626 0.128590 BFGS: 48 17:12:17 -338.650482 0.129650 BFGS: 49 17:12:18 -338.654350 0.130610 BFGS: 50 17:12:19 -338.658230 0.131475 BFGS: 51 17:12:20 -338.662119 0.132247 BFGS: 52 17:12:20 -338.666017 0.132930 BFGS: 53 17:12:21 -338.669922 0.133526 BFGS: 54 17:12:22 -338.673833 0.134040 BFGS: 55 17:12:23 -338.677749 0.134473 BFGS: 56 17:12:23 -338.681668 0.134826 BFGS: 57 17:12:24 -338.685589 0.135104 BFGS: 58 17:12:25 -338.689511 0.135307 BFGS: 59 17:12:25 -338.693432 0.135436 BFGS: 60 17:12:26 -338.697352 0.135495 BFGS: 61 17:12:27 -338.701269 0.135484 BFGS: 62 17:12:27 -338.705181 0.135404 BFGS: 63 17:12:28 -338.709088 0.135256 BFGS: 64 17:12:29 -338.712988 0.135043 BFGS: 65 17:12:29 -338.716879 0.134765 BFGS: 66 17:12:30 -338.720761 0.134422 BFGS: 67 17:12:30 -338.724631 0.134016 BFGS: 68 17:12:31 -338.728490 0.133547 BFGS: 69 17:12:32 -338.732335 0.133016 BFGS: 70 17:12:32 -338.736164 0.132424 BFGS: 71 17:12:33 -338.739978 0.131770 BFGS: 72 17:12:34 -338.743773 0.131057 BFGS: 73 17:12:34 -338.747549 0.130283 BFGS: 74 17:12:35 -338.751305 0.129449 BFGS: 75 17:12:36 -338.755038 0.128556 BFGS: 76 17:12:36 -338.758748 0.127604 BFGS: 77 17:12:37 -338.762433 0.126592 BFGS: 78 17:12:38 -338.766091 0.125521 BFGS: 79 17:12:38 -338.769721 0.124391 BFGS: 80 17:12:39 -338.773321 0.123202 BFGS: 81 17:12:40 -338.776890 0.121953 BFGS: 82 17:12:40 -338.780427 0.120645 BFGS: 83 17:12:41 -338.783929 0.119277 BFGS: 84 17:12:41 -338.787395 0.117849 BFGS: 85 17:12:42 -338.790823 0.116361 BFGS: 86 17:12:43 -338.794212 0.114811 BFGS: 87 17:12:43 -338.797559 0.113201 BFGS: 88 17:12:44 -338.800863 0.111528 BFGS: 89 17:12:45 -338.804123 0.109793 BFGS: 90 17:12:45 -338.807336 0.107994 BFGS: 91 17:12:46 -338.810500 0.106132 BFGS: 92 17:12:47 -338.813614 0.104204 BFGS: 93 17:12:47 -338.816675 0.102210 BFGS: 94 17:12:48 -338.819681 0.100149 BFGS: 95 17:12:49 -338.822630 0.098020 BFGS: 96 17:12:49 -338.825521 0.095822 BFGS: 97 17:12:50 -338.828350 0.093553 BFGS: 98 17:12:51 -338.831116 0.091211 BFGS: 99 17:12:51 -338.833815 0.088795 BFGS: 100 17:12:52 -338.836447 0.086304 BFGS: 101 17:12:53 -338.839007 0.083734 BFGS: 102 17:12:53 -338.841493 0.081084 BFGS: 103 17:12:54 -338.843903 0.078351 BFGS: 104 17:12:55 -338.846234 0.075533 BFGS: 105 17:12:55 -338.848482 0.072627 BFGS: 106 17:12:56 -338.850645 0.069628 BFGS: 107 17:12:57 -338.852719 0.066534 BFGS: 108 17:12:57 -338.854701 0.063339 BFGS: 109 17:12:58 -338.856587 0.060039 BFGS: 110 17:12:59 -338.858373 0.056628 BFGS: 111 17:12:59 -338.860055 0.053098 BFGS: 112 17:13:00 -338.861630 0.049442 BFGS: 113 17:13:01 -338.863092 0.045650 BFGS: 114 17:13:01 -338.864436 0.041708 BFGS: 115 17:13:02 -338.865656 0.037602 BFGS: 116 17:13:03 -338.866747 0.033310 BFGS: 117 17:13:03 -338.867702 0.028805 BFGS: 118 17:13:04 -338.868513 0.024045 BFGS: 119 17:13:05 -338.869171 0.018964 BFGS: 120 17:13:05 -338.869663 0.014370 BFGS: 121 17:13:06 -338.869974 0.012773 BFGS: 122 17:13:07 -338.870080 0.012825 BFGS: 123 17:13:07 -338.870141 0.013016 BFGS: 124 17:13:08 -338.870303 0.013809 BFGS: 125 17:13:09 -338.870301 0.014391 BFGS: 126 17:13:09 -338.870342 0.014630 BFGS: 127 17:13:10 -338.870365 0.014594 BFGS: 128 17:13:11 -338.870504 0.014399 BFGS: 129 17:13:11 -338.870627 0.013882 BFGS: 130 17:13:12 -338.870956 0.015439 BFGS: 131 17:13:13 -338.871723 0.025287 BFGS: 132 17:13:14 -338.873171 0.034339 BFGS: 133 17:13:14 -338.874252 0.035761 BFGS: 134 17:13:16 -338.875228 0.034702 BFGS: 135 17:13:16 -338.876123 0.032358 BFGS: 136 17:13:17 -338.876935 0.029216 BFGS: 137 17:13:18 -338.877655 0.025538 BFGS: 138 17:13:19 -338.878278 0.021491 BFGS: 139 17:13:20 -338.878798 0.017198 BFGS: 140 17:13:21 -338.879213 0.012759 BFGS: 141 17:13:22 -338.879520 0.009410 BFGS: 142 17:13:23 -338.879717 0.008059 BFGS: 143 17:13:24 -338.879806 0.006806 BFGS: 144 17:13:26 -338.879815 0.006662 BFGS: 145 17:13:27 -338.879828 0.006606 BFGS: 146 17:13:28 -338.879866 0.006504 BFGS: 147 17:13:29 -338.879951 0.006241 BFGS: 148 17:13:30 -338.880165 0.008155 BFGS: 149 17:13:30 -338.880417 0.013131 BFGS: 150 17:13:31 -338.880911 0.018963 BFGS: 151 17:13:32 -338.881561 0.025341 BFGS: 152 17:13:33 -338.882352 0.031638 BFGS: 153 17:13:33 -338.883248 0.037036 BFGS: 154 17:13:34 -338.884039 0.039831 BFGS: 155 17:13:35 -338.884742 0.040172 BFGS: 156 17:13:35 -338.885363 0.038339 BFGS: 157 17:13:36 -338.885899 0.034626 BFGS: 158 17:13:37 -338.886429 0.029309 BFGS: 159 17:13:38 -338.886764 0.022655 BFGS: 160 17:13:38 -338.886984 0.014688 BFGS: 161 17:13:39 -338.887073 0.004968 BFGS: 162 17:13:40 -338.887075 0.002793 BFGS: 163 17:13:41 -338.887077 0.000972 BFGS: 164 17:13:41 -338.887078 0.000147 BFGS: 165 17:13:42 -338.887078 0.000065 BFGS: 166 17:13:43 -338.887078 0.000033 BFGS: 167 17:13:43 -338.887078 0.000013 BFGS: 168 17:13:44 -338.887078 0.000006 BFGS: 169 17:13:45 -338.887078 0.000003 BFGS: 170 17:13:45 -338.887078 0.000001 BFGS: 171 17:13:46 -338.887078 0.000000 BFGS: 172 17:13:47 -338.887078 0.000000 BFGS: 173 17:13:47 -338.887078 0.000000 BFGS: 174 17:13:48 -338.887078 0.000000 Minimization converged after 174 steps. Maximum force component: 7.82247362769981e-09 eV/Angstrom Maximum stress component: 3.470624217121613e-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 = [[0.63701401 0.16940366 0.36147093] [0.83059634 0.46761035 0.36147093] [0.53238965 0.36298599 0.36147093] [0.83059634 0.36298599 0.86147093] [0.53238965 0.16940366 0.86147093] [0.63701401 0.46761035 0.86147093] [0.30368067 0.50273699 0.69480426] [0.49726301 0.80094368 0.69480426] [0.19905632 0.69631933 0.69480426] [0.49726301 0.69631933 0.19480426] [0.19905632 0.50273699 0.19480426] [0.30368067 0.80094368 0.19480426] [0.97034734 0.83607032 0.02813759] [0.16392968 0.13427702 0.02813759] [0.86572298 0.02965266 0.02813759] [0.16392968 0.02965266 0.52813759] [0.86572298 0.83607032 0.52813759] [0.97034734 0.13427702 0.52813759] [0.97005446 0.83673165 0.17044652] [0.16326835 0.1333228 0.17044652] [0.8666772 0.02994554 0.17044652] [0.16326835 0.02994554 0.67044652] [0.8666772 0.83673165 0.67044652] [0.97005446 0.1333228 0.67044652] [0.63672112 0.17006499 0.50377986] [0.82993501 0.46665614 0.50377986] [0.53334386 0.36327888 0.50377986] [0.82993501 0.36327888 0.00377986] [0.53334386 0.17006499 0.00377986] [0.63672112 0.46665614 0.00377986] [0.30338779 0.50339832 0.83711319] [0.49660168 0.79998947 0.83711319] [0.20001053 0.69661221 0.83711319] [0.49660168 0.69661221 0.33711319] [0.20001053 0.50339832 0.33711319] [0.30338779 0.79998947 0.33711319] [0.28201627 0.38073628 0.65268769] [0.61926372 0.90127999 0.65268769] [0.09872001 0.71798373 0.65268769] [0.61926372 0.71798373 0.15268769] [0.09872001 0.38073628 0.15268769] [0.28201627 0.90127999 0.15268769] [0.94868294 0.71406961 0.98602103] [0.28593039 0.23461333 0.98602103] [0.76538667 0.05131706 0.98602103] [0.28593039 0.05131706 0.48602103] [0.76538667 0.71406961 0.48602103] [0.94868294 0.23461333 0.48602103] [0.61534961 0.04740295 0.31935436] [0.95259705 0.56794666 0.31935436] [0.43205334 0.38465039 0.31935436] [0.95259705 0.38465039 0.81935436] [0.43205334 0.04740295 0.81935436] [0.61534961 0.56794666 0.81935436] [0.46243658 0.63814648 0.62976153] [0.36185352 0.82429011 0.62976153] [0.17570989 0.53756342 0.62976153] [0.36185352 0.53756342 0.12976153] [0.17570989 0.63814648 0.12976153] [0.46243658 0.82429011 0.12976153] [0.12910325 0.97147981 0.96309486] [0.02852019 0.15762344 0.96309486] [0.84237656 0.87089675 0.96309486] [0.02852019 0.87089675 0.46309486] [0.84237656 0.97147981 0.46309486] [0.12910325 0.15762344 0.46309486] [0.79576992 0.30481314 0.29642819] [0.69518686 0.49095677 0.29642819] [0.50904323 0.20423008 0.29642819] [0.69518686 0.20423008 0.79642819] [0.50904323 0.30481314 0.79642819] [0.79576992 0.49095677 0.79642819]] cellpar = Cell([[9.263239321249102, 1.004680502441994e-17, -7.680966762351615e-17], [-4.631619660624551, 8.022200573536626, -1.0805558092188617e-16], [-6.957006513543707e-17, 1.5789498379409498e-15, 7.707657554915187]]) forces = [[-8.23022608e-10 7.82247363e-09 -6.53460645e-09] [-6.36294958e-09 -4.62399530e-09 -6.53460645e-09] [ 7.18597219e-09 -3.19847833e-09 -6.53460645e-09] [-7.18597219e-09 -3.19847833e-09 -6.53460645e-09] [ 8.23022608e-10 7.82247363e-09 -6.53460645e-09] [ 6.36294958e-09 -4.62399530e-09 -6.53460645e-09] [-8.23022608e-10 7.82247363e-09 -6.53460645e-09] [-6.36294958e-09 -4.62399530e-09 -6.53460645e-09] [ 7.18597219e-09 -3.19847833e-09 -6.53460645e-09] [-7.18597219e-09 -3.19847833e-09 -6.53460645e-09] [ 8.23022608e-10 7.82247363e-09 -6.53460645e-09] [ 6.36294958e-09 -4.62399530e-09 -6.53460645e-09] [-8.23022608e-10 7.82247363e-09 -6.53460645e-09] [-6.36294958e-09 -4.62399530e-09 -6.53460645e-09] [ 7.18597219e-09 -3.19847833e-09 -6.53460645e-09] [-7.18597219e-09 -3.19847833e-09 -6.53460645e-09] [ 8.23022608e-10 7.82247363e-09 -6.53460645e-09] [ 6.36294958e-09 -4.62399530e-09 -6.53460645e-09] [ 4.17052648e-09 1.34425615e-09 1.75691110e-09] [-3.24942322e-09 2.93965381e-09 1.75691110e-09] [-9.21103266e-10 -4.28390995e-09 1.75691110e-09] [ 9.21103266e-10 -4.28390995e-09 1.75691110e-09] [-4.17052648e-09 1.34425615e-09 1.75691110e-09] [ 3.24942322e-09 2.93965381e-09 1.75691110e-09] [ 4.17052648e-09 1.34425615e-09 1.75691110e-09] [-3.24942322e-09 2.93965381e-09 1.75691110e-09] [-9.21103266e-10 -4.28390995e-09 1.75691110e-09] [ 9.21103266e-10 -4.28390995e-09 1.75691110e-09] [-4.17052648e-09 1.34425615e-09 1.75691110e-09] [ 3.24942322e-09 2.93965381e-09 1.75691110e-09] [ 4.17052648e-09 1.34425615e-09 1.75691110e-09] [-3.24942322e-09 2.93965381e-09 1.75691110e-09] [-9.21103266e-10 -4.28390995e-09 1.75691110e-09] [ 9.21103266e-10 -4.28390995e-09 1.75691110e-09] [-4.17052648e-09 1.34425615e-09 1.75691110e-09] [ 3.24942322e-09 2.93965381e-09 1.75691110e-09] [-5.38527136e-09 1.83328286e-09 3.01211538e-09] [ 1.10496615e-09 -5.58042323e-09 3.01211538e-09] [ 4.28030521e-09 3.74714037e-09 3.01211538e-09] [-4.28030521e-09 3.74714037e-09 3.01211538e-09] [ 5.38527136e-09 1.83328286e-09 3.01211538e-09] [-1.10496615e-09 -5.58042323e-09 3.01211538e-09] [-5.38527136e-09 1.83328286e-09 3.01211538e-09] [ 1.10496615e-09 -5.58042323e-09 3.01211538e-09] [ 4.28030521e-09 3.74714037e-09 3.01211538e-09] [-4.28030521e-09 3.74714037e-09 3.01211538e-09] [ 5.38527136e-09 1.83328286e-09 3.01211538e-09] [-1.10496615e-09 -5.58042323e-09 3.01211538e-09] [-5.38527136e-09 1.83328286e-09 3.01211538e-09] [ 1.10496615e-09 -5.58042323e-09 3.01211538e-09] [ 4.28030521e-09 3.74714037e-09 3.01211538e-09] [-4.28030521e-09 3.74714037e-09 3.01211538e-09] [ 5.38527136e-09 1.83328286e-09 3.01211538e-09] [-1.10496615e-09 -5.58042323e-09 3.01211538e-09] [-6.52378249e-09 1.99084992e-09 1.76558061e-09] [ 1.53776464e-09 -6.64518632e-09 1.76558061e-09] [ 4.98601785e-09 4.65433641e-09 1.76558061e-09] [-4.98601785e-09 4.65433641e-09 1.76558061e-09] [ 6.52378249e-09 1.99084992e-09 1.76558061e-09] [-1.53776464e-09 -6.64518632e-09 1.76558061e-09] [-6.52378249e-09 1.99084992e-09 1.76558061e-09] [ 1.53776464e-09 -6.64518632e-09 1.76558061e-09] [ 4.98601785e-09 4.65433641e-09 1.76558061e-09] [-4.98601785e-09 4.65433641e-09 1.76558061e-09] [ 6.52378249e-09 1.99084992e-09 1.76558061e-09] [-1.53776464e-09 -6.64518632e-09 1.76558061e-09] [-6.52378249e-09 1.99084992e-09 1.76558061e-09] [ 1.53776464e-09 -6.64518632e-09 1.76558061e-09] [ 4.98601785e-09 4.65433641e-09 1.76558061e-09] [-4.98601785e-09 4.65433641e-09 1.76558061e-09] [ 6.52378249e-09 1.99084992e-09 1.76558061e-09] [-1.53776464e-09 -6.64518632e-09 1.76558061e-09]] stress = [ 3.47062422e-10 3.47062422e-10 2.78703355e-11 -6.45236232e-26 5.46466573e-27 -5.58963088e-26] energy per atom = -4.652935566992344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0