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 14:09:03 -329.635375 13.3996 BFGS: 1 14:09:03 -334.498584 4.5442 BFGS: 2 14:09:04 -336.782281 1.8692 BFGS: 3 14:09:04 -337.863738 1.8715 BFGS: 4 14:09:04 -338.229376 1.0341 BFGS: 5 14:09:04 -338.490566 0.2087 BFGS: 6 14:09:04 -338.515975 0.1569 BFGS: 7 14:09:04 -338.527875 0.0726 BFGS: 8 14:09:05 -338.528197 0.0663 BFGS: 9 14:09:05 -338.528487 0.0618 BFGS: 10 14:09:05 -338.529154 0.0605 BFGS: 11 14:09:05 -338.530461 0.0983 BFGS: 12 14:09:05 -338.532557 0.1141 BFGS: 13 14:09:05 -338.534919 0.0822 BFGS: 14 14:09:06 -338.536791 0.0595 BFGS: 15 14:09:07 -338.538186 0.0698 BFGS: 16 14:09:07 -338.539539 0.0766 BFGS: 17 14:09:07 -338.541236 0.0805 BFGS: 18 14:09:08 -338.543687 0.0759 BFGS: 19 14:09:08 -338.546587 0.0698 BFGS: 20 14:09:08 -338.549650 0.0834 BFGS: 21 14:09:08 -338.552888 0.1068 BFGS: 22 14:09:09 -338.556247 0.1211 BFGS: 23 14:09:09 -338.559676 0.1288 BFGS: 24 14:09:09 -338.563137 0.1322 BFGS: 25 14:09:10 -338.566608 0.1326 BFGS: 26 14:09:10 -338.570081 0.1313 BFGS: 27 14:09:10 -338.573553 0.1290 BFGS: 28 14:09:11 -338.577026 0.1261 BFGS: 29 14:09:11 -338.580507 0.1229 BFGS: 30 14:09:11 -338.583998 0.1196 BFGS: 31 14:09:12 -338.587506 0.1163 BFGS: 32 14:09:12 -338.591032 0.1131 BFGS: 33 14:09:12 -338.594579 0.1099 BFGS: 34 14:09:13 -338.598150 0.1069 BFGS: 35 14:09:13 -338.601745 0.1059 BFGS: 36 14:09:13 -338.605364 0.1087 BFGS: 37 14:09:13 -338.609007 0.1112 BFGS: 38 14:09:14 -338.612675 0.1137 BFGS: 39 14:09:14 -338.616366 0.1159 BFGS: 40 14:09:14 -338.620080 0.1179 BFGS: 41 14:09:14 -338.623816 0.1199 BFGS: 42 14:09:15 -338.627573 0.1216 BFGS: 43 14:09:15 -338.631349 0.1233 BFGS: 44 14:09:16 -338.635143 0.1248 BFGS: 45 14:09:16 -338.638955 0.1262 BFGS: 46 14:09:17 -338.642783 0.1274 BFGS: 47 14:09:17 -338.646626 0.1286 BFGS: 48 14:09:18 -338.650482 0.1297 BFGS: 49 14:09:18 -338.654350 0.1306 BFGS: 50 14:09:18 -338.658230 0.1315 BFGS: 51 14:09:19 -338.662119 0.1322 BFGS: 52 14:09:19 -338.666017 0.1329 BFGS: 53 14:09:20 -338.669922 0.1335 BFGS: 54 14:09:20 -338.673833 0.1340 BFGS: 55 14:09:21 -338.677749 0.1345 BFGS: 56 14:09:22 -338.681668 0.1348 BFGS: 57 14:09:22 -338.685589 0.1351 BFGS: 58 14:09:22 -338.689511 0.1353 BFGS: 59 14:09:22 -338.693432 0.1354 BFGS: 60 14:09:22 -338.697352 0.1355 BFGS: 61 14:09:23 -338.701269 0.1355 BFGS: 62 14:09:23 -338.705181 0.1354 BFGS: 63 14:09:24 -338.709088 0.1353 BFGS: 64 14:09:25 -338.712988 0.1350 BFGS: 65 14:09:25 -338.716879 0.1348 BFGS: 66 14:09:26 -338.720761 0.1344 BFGS: 67 14:09:27 -338.724631 0.1340 BFGS: 68 14:09:27 -338.728490 0.1335 BFGS: 69 14:09:28 -338.732335 0.1330 BFGS: 70 14:09:28 -338.736164 0.1324 BFGS: 71 14:09:29 -338.739978 0.1318 BFGS: 72 14:09:29 -338.743773 0.1311 BFGS: 73 14:09:30 -338.747549 0.1303 BFGS: 74 14:09:30 -338.751305 0.1294 BFGS: 75 14:09:30 -338.755038 0.1286 BFGS: 76 14:09:31 -338.758748 0.1276 BFGS: 77 14:09:31 -338.762433 0.1266 BFGS: 78 14:09:32 -338.766091 0.1255 BFGS: 79 14:09:32 -338.769721 0.1244 BFGS: 80 14:09:33 -338.773321 0.1232 BFGS: 81 14:09:33 -338.776890 0.1220 BFGS: 82 14:09:34 -338.780427 0.1206 BFGS: 83 14:09:34 -338.783929 0.1193 BFGS: 84 14:09:34 -338.787395 0.1178 BFGS: 85 14:09:35 -338.790823 0.1164 BFGS: 86 14:09:35 -338.794212 0.1148 BFGS: 87 14:09:35 -338.797559 0.1132 BFGS: 88 14:09:36 -338.800863 0.1115 BFGS: 89 14:09:37 -338.804123 0.1098 BFGS: 90 14:09:37 -338.807336 0.1080 BFGS: 91 14:09:38 -338.810500 0.1061 BFGS: 92 14:09:38 -338.813614 0.1042 BFGS: 93 14:09:39 -338.816675 0.1022 BFGS: 94 14:09:39 -338.819681 0.1001 BFGS: 95 14:09:39 -338.822630 0.0980 BFGS: 96 14:09:40 -338.825521 0.0958 BFGS: 97 14:09:40 -338.828350 0.0936 BFGS: 98 14:09:41 -338.831116 0.0912 BFGS: 99 14:09:41 -338.833815 0.0888 BFGS: 100 14:09:42 -338.836447 0.0863 BFGS: 101 14:09:42 -338.839007 0.0837 BFGS: 102 14:09:42 -338.841493 0.0811 BFGS: 103 14:09:43 -338.843903 0.0784 BFGS: 104 14:09:43 -338.846234 0.0755 BFGS: 105 14:09:44 -338.848482 0.0726 BFGS: 106 14:09:44 -338.850645 0.0696 BFGS: 107 14:09:44 -338.852719 0.0665 BFGS: 108 14:09:45 -338.854701 0.0633 BFGS: 109 14:09:46 -338.856587 0.0600 BFGS: 110 14:09:46 -338.858373 0.0566 BFGS: 111 14:09:46 -338.860055 0.0531 BFGS: 112 14:09:47 -338.861630 0.0494 BFGS: 113 14:09:47 -338.863092 0.0456 BFGS: 114 14:09:48 -338.864436 0.0417 BFGS: 115 14:09:49 -338.865656 0.0376 BFGS: 116 14:09:49 -338.866747 0.0333 BFGS: 117 14:09:50 -338.867702 0.0288 BFGS: 118 14:09:50 -338.868513 0.0240 BFGS: 119 14:09:50 -338.869171 0.0190 BFGS: 120 14:09:51 -338.869663 0.0144 BFGS: 121 14:09:51 -338.869974 0.0128 BFGS: 122 14:09:52 -338.870080 0.0128 BFGS: 123 14:09:52 -338.870141 0.0130 BFGS: 124 14:09:53 -338.870303 0.0138 BFGS: 125 14:09:53 -338.870301 0.0144 BFGS: 126 14:09:53 -338.870342 0.0146 BFGS: 127 14:09:54 -338.870365 0.0146 BFGS: 128 14:09:54 -338.870504 0.0144 BFGS: 129 14:09:55 -338.870627 0.0139 BFGS: 130 14:09:55 -338.870956 0.0154 BFGS: 131 14:09:56 -338.871723 0.0253 BFGS: 132 14:09:57 -338.873171 0.0343 BFGS: 133 14:09:57 -338.874252 0.0358 BFGS: 134 14:09:57 -338.875228 0.0347 BFGS: 135 14:09:58 -338.876123 0.0324 BFGS: 136 14:09:58 -338.876935 0.0292 BFGS: 137 14:09:59 -338.877655 0.0255 BFGS: 138 14:09:59 -338.878278 0.0215 BFGS: 139 14:10:00 -338.878798 0.0172 BFGS: 140 14:10:00 -338.879213 0.0128 BFGS: 141 14:10:01 -338.879520 0.0094 BFGS: 142 14:10:01 -338.879717 0.0081 BFGS: 143 14:10:01 -338.879806 0.0068 BFGS: 144 14:10:02 -338.879815 0.0067 BFGS: 145 14:10:02 -338.879828 0.0066 BFGS: 146 14:10:03 -338.879866 0.0065 BFGS: 147 14:10:03 -338.879951 0.0062 BFGS: 148 14:10:04 -338.880165 0.0082 BFGS: 149 14:10:04 -338.880417 0.0131 BFGS: 150 14:10:04 -338.880911 0.0190 BFGS: 151 14:10:05 -338.881561 0.0253 BFGS: 152 14:10:05 -338.882352 0.0316 BFGS: 153 14:10:06 -338.883248 0.0370 BFGS: 154 14:10:06 -338.884039 0.0398 BFGS: 155 14:10:07 -338.884742 0.0402 BFGS: 156 14:10:07 -338.885363 0.0383 BFGS: 157 14:10:07 -338.885899 0.0346 BFGS: 158 14:10:08 -338.886429 0.0293 BFGS: 159 14:10:09 -338.886764 0.0227 BFGS: 160 14:10:09 -338.886984 0.0147 BFGS: 161 14:10:09 -338.887073 0.0050 BFGS: 162 14:10:10 -338.887075 0.0028 BFGS: 163 14:10:10 -338.887077 0.0010 BFGS: 164 14:10:10 -338.887078 0.0001 BFGS: 165 14:10:11 -338.887078 0.0001 BFGS: 166 14:10:11 -338.887078 0.0000 BFGS: 167 14:10:12 -338.887078 0.0000 BFGS: 168 14:10:12 -338.887078 0.0000 BFGS: 169 14:10:12 -338.887078 0.0000 BFGS: 170 14:10:13 -338.887078 0.0000 BFGS: 171 14:10:13 -338.887078 0.0000 BFGS: 172 14:10:13 -338.887078 0.0000 BFGS: 173 14:10:14 -338.887078 0.0000 BFGS: 174 14:10:14 -338.887078 0.0000 Minimization converged after 174 steps. Maximum force component: 7.819298092896664e-09 eV/Angstrom Maximum stress component: 3.469867047657378e-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([[9.263239321250591, -1.155664034796578e-18, -7.680966762303104e-17], [-4.6316196606252955, 8.022200573537932, -1.0805558092131978e-16], [-6.95700651350499e-17, 1.5789498379420904e-15, 7.707657554920475]]) forces = [[-8.20591262e-10 7.81929809e-09 -6.53017037e-09] [-6.36141516e-09 -4.62030193e-09 -6.53017037e-09] [ 7.18200642e-09 -3.19899617e-09 -6.53017037e-09] [-7.18200642e-09 -3.19899617e-09 -6.53017037e-09] [ 8.20591262e-10 7.81929809e-09 -6.53017037e-09] [ 6.36141516e-09 -4.62030193e-09 -6.53017037e-09] [-8.20591262e-10 7.81929809e-09 -6.53017037e-09] [-6.36141516e-09 -4.62030193e-09 -6.53017037e-09] [ 7.18200642e-09 -3.19899617e-09 -6.53017037e-09] [-7.18200642e-09 -3.19899617e-09 -6.53017037e-09] [ 8.20591262e-10 7.81929809e-09 -6.53017037e-09] [ 6.36141516e-09 -4.62030193e-09 -6.53017037e-09] [-8.20591262e-10 7.81929809e-09 -6.53017037e-09] [-6.36141516e-09 -4.62030193e-09 -6.53017037e-09] [ 7.18200642e-09 -3.19899617e-09 -6.53017037e-09] [-7.18200642e-09 -3.19899617e-09 -6.53017037e-09] [ 8.20591262e-10 7.81929809e-09 -6.53017037e-09] [ 6.36141516e-09 -4.62030193e-09 -6.53017037e-09] [ 4.16982989e-09 1.34614435e-09 1.75601937e-09] [-3.25071015e-09 2.93810644e-09 1.75601937e-09] [-9.19119745e-10 -4.28425079e-09 1.75601937e-09] [ 9.19119745e-10 -4.28425079e-09 1.75601937e-09] [-4.16982989e-09 1.34614435e-09 1.75601937e-09] [ 3.25071015e-09 2.93810644e-09 1.75601937e-09] [ 4.16982989e-09 1.34614435e-09 1.75601937e-09] [-3.25071015e-09 2.93810644e-09 1.75601937e-09] [-9.19119745e-10 -4.28425079e-09 1.75601937e-09] [ 9.19119745e-10 -4.28425079e-09 1.75601937e-09] [-4.16982989e-09 1.34614435e-09 1.75601937e-09] [ 3.25071015e-09 2.93810644e-09 1.75601937e-09] [ 4.16982989e-09 1.34614435e-09 1.75601937e-09] [-3.25071015e-09 2.93810644e-09 1.75601937e-09] [-9.19119745e-10 -4.28425079e-09 1.75601937e-09] [ 9.19119745e-10 -4.28425079e-09 1.75601937e-09] [-4.16982989e-09 1.34614435e-09 1.75601937e-09] [ 3.25071015e-09 2.93810644e-09 1.75601937e-09] [-5.38596100e-09 1.83448822e-09 3.01081007e-09] [ 1.10426710e-09 -5.58162316e-09 3.01081007e-09] [ 4.28169390e-09 3.74713494e-09 3.01081007e-09] [-4.28169390e-09 3.74713494e-09 3.01081007e-09] [ 5.38596100e-09 1.83448822e-09 3.01081007e-09] [-1.10426710e-09 -5.58162316e-09 3.01081007e-09] [-5.38596100e-09 1.83448822e-09 3.01081007e-09] [ 1.10426710e-09 -5.58162316e-09 3.01081007e-09] [ 4.28169390e-09 3.74713494e-09 3.01081007e-09] [-4.28169390e-09 3.74713494e-09 3.01081007e-09] [ 5.38596100e-09 1.83448822e-09 3.01081007e-09] [-1.10426710e-09 -5.58162316e-09 3.01081007e-09] [-5.38596100e-09 1.83448822e-09 3.01081007e-09] [ 1.10426710e-09 -5.58162316e-09 3.01081007e-09] [ 4.28169390e-09 3.74713494e-09 3.01081007e-09] [-4.28169390e-09 3.74713494e-09 3.01081007e-09] [ 5.38596100e-09 1.83448822e-09 3.01081007e-09] [-1.10426710e-09 -5.58162316e-09 3.01081007e-09] [-6.51766608e-09 1.98866950e-09 1.76334260e-09] [ 1.53659473e-09 -6.63879915e-09 1.76334260e-09] [ 4.98107135e-09 4.65012965e-09 1.76334260e-09] [-4.98107135e-09 4.65012965e-09 1.76334260e-09] [ 6.51766608e-09 1.98866950e-09 1.76334260e-09] [-1.53659473e-09 -6.63879915e-09 1.76334260e-09] [-6.51766608e-09 1.98866950e-09 1.76334260e-09] [ 1.53659473e-09 -6.63879915e-09 1.76334260e-09] [ 4.98107135e-09 4.65012965e-09 1.76334260e-09] [-4.98107135e-09 4.65012965e-09 1.76334260e-09] [ 6.51766608e-09 1.98866950e-09 1.76334260e-09] [-1.53659473e-09 -6.63879915e-09 1.76334260e-09] [-6.51766608e-09 1.98866950e-09 1.76334260e-09] [ 1.53659473e-09 -6.63879915e-09 1.76334260e-09] [ 4.98107135e-09 4.65012965e-09 1.76334260e-09] [-4.98107135e-09 4.65012965e-09 1.76334260e-09] [ 6.51766608e-09 1.98866950e-09 1.76334260e-09] [-1.53659473e-09 -6.63879915e-09 1.76334260e-09]] stress = [ 3.46986705e-10 3.46986705e-10 2.79571435e-11 -6.44876369e-26 5.47124595e-27 1.45003636e-26] energy per atom = -4.652935566992346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0