element(s): ['C', 'V'] AFLOW prototype label: A5B6_hP33_151_3a2b_3c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1351', '2.8131098', '0.11116541', '0.77501288', '0.44685584', '0.44571789', '0.11161495', '0.77713511', '0.9137138', '0.25078305', '0.13563023', '0.55454199', '0.25150744', '0.42128881', '0.19917283', '0.25636245'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'V', 'V', 'V'] representative atom coordinates = [[0.11116541 0.88883459 0.33333333] [0.77501288 0.22498712 0.33333333] [0.44685584 0.55314416 0.33333333] [0.44571789 0.55428211 0.83333333] [0.11161495 0.88838505 0.83333333] [0.77713511 0.9137138 0.25078305] [0.13563023 0.55454199 0.25150744] [0.42128881 0.19917283 0.25636245]] spacegroup = 151 cell = [[5.1351, 0, 0], [-2.56755, 4.4471270509735, 0], [0, 0, 14.4456]] ========================================= Step Time Energy fmax BFGS: 0 16:39:46 -204.588472 1.216740 BFGS: 1 16:39:47 -204.838319 1.170802 BFGS: 2 16:39:47 -205.310817 1.071315 BFGS: 3 16:39:47 -205.579599 1.002366 BFGS: 4 16:39:48 -205.754589 0.960376 BFGS: 5 16:39:48 -205.885580 0.931245 BFGS: 6 16:39:48 -206.001352 0.910034 BFGS: 7 16:39:49 -206.111330 0.894340 BFGS: 8 16:39:49 -206.220086 0.881363 BFGS: 9 16:39:50 -206.329877 0.869384 BFGS: 10 16:39:50 -206.441226 0.857653 BFGS: 11 16:39:51 -206.553624 0.846075 BFGS: 12 16:39:51 -206.666207 0.834885 BFGS: 13 16:39:52 -206.778202 0.824441 BFGS: 14 16:39:53 -206.889123 0.815103 BFGS: 15 16:39:53 -206.998815 0.807195 BFGS: 16 16:39:54 -207.107398 0.800992 BFGS: 17 16:39:55 -207.215207 0.796731 BFGS: 18 16:39:55 -207.322715 0.794626 BFGS: 19 16:39:56 -207.430450 0.794830 BFGS: 20 16:39:57 -207.540597 0.797478 BFGS: 21 16:39:57 -207.656552 0.802689 BFGS: 22 16:39:58 -207.782072 0.810928 BFGS: 23 16:39:58 -207.921947 0.823208 BFGS: 24 16:39:59 -208.083280 0.841558 BFGS: 25 16:39:59 -208.278147 0.869487 BFGS: 26 16:40:00 -208.505708 0.958010 BFGS: 27 16:40:00 -208.503709 10.632132 BFGS: 28 16:40:01 -208.765970 7.163953 BFGS: 29 16:40:01 -208.988428 5.952634 BFGS: 30 16:40:02 -209.276702 5.017427 BFGS: 31 16:40:02 -209.497889 3.552368 BFGS: 32 16:40:03 -209.732761 2.415251 BFGS: 33 16:40:04 -209.963985 1.607395 BFGS: 34 16:40:05 -210.209494 1.248936 BFGS: 35 16:40:05 -210.490317 1.392553 BFGS: 36 16:40:06 -210.887529 1.801624 BFGS: 37 16:40:06 -210.086024 3.558602 BFGS: 38 16:40:07 -211.256926 10.736035 BFGS: 39 16:40:08 -211.591667 1.930395 BFGS: 40 16:40:08 -211.920699 1.941439 BFGS: 41 16:40:08 -212.149508 1.828758 BFGS: 42 16:40:08 -212.354410 1.823796 BFGS: 43 16:40:08 -212.601296 1.711510 BFGS: 44 16:40:09 -212.834752 2.144835 BFGS: 45 16:40:09 -213.014161 3.759519 BFGS: 46 16:40:10 -213.156559 2.037263 BFGS: 47 16:40:10 -213.337467 1.183547 BFGS: 48 16:40:11 -213.512538 1.026306 BFGS: 49 16:40:12 -213.618346 1.250678 BFGS: 50 16:40:12 -213.761518 5.538475 BFGS: 51 16:40:13 -213.843991 3.753444 BFGS: 52 16:40:14 -213.942224 2.969174 BFGS: 53 16:40:15 -213.973009 1.488213 BFGS: 54 16:40:15 -214.013802 0.659198 BFGS: 55 16:40:15 -214.045717 1.326635 BFGS: 56 16:40:16 -214.097516 1.455940 BFGS: 57 16:40:17 -214.125452 1.520177 BFGS: 58 16:40:17 -214.193987 0.815570 BFGS: 59 16:40:18 -214.252750 0.690015 BFGS: 60 16:40:18 -214.326529 0.740896 BFGS: 61 16:40:19 -214.381230 0.482754 BFGS: 62 16:40:19 -214.420688 0.544662 BFGS: 63 16:40:20 -214.449617 0.551989 BFGS: 64 16:40:21 -214.474193 0.404252 BFGS: 65 16:40:21 -214.506128 0.403307 BFGS: 66 16:40:22 -214.520384 0.348483 BFGS: 67 16:40:22 -214.527195 0.397690 BFGS: 68 16:40:22 -214.532285 0.357220 BFGS: 69 16:40:22 -214.538100 0.365448 BFGS: 70 16:40:23 -214.553039 0.345606 BFGS: 71 16:40:23 -214.573211 0.359891 BFGS: 72 16:40:23 -214.593834 0.338208 BFGS: 73 16:40:24 -214.618837 0.504111 BFGS: 74 16:40:24 -214.629392 0.641199 BFGS: 75 16:40:24 -214.671406 0.604162 BFGS: 76 16:40:25 -214.710073 0.693128 BFGS: 77 16:40:25 -214.772143 0.684317 BFGS: 78 16:40:26 -214.823471 0.847351 BFGS: 79 16:40:26 -214.899345 1.217560 BFGS: 80 16:40:27 -214.970116 0.876073 BFGS: 81 16:40:27 -214.914027 3.003090 BFGS: 82 16:40:28 -214.948853 0.742812 BFGS: 83 16:40:29 -214.984782 0.790920 BFGS: 84 16:40:29 -215.006756 0.640942 BFGS: 85 16:40:30 -215.017041 0.528154 BFGS: 86 16:40:30 -215.024272 0.634973 BFGS: 87 16:40:31 -215.030047 0.484497 BFGS: 88 16:40:31 -215.032320 0.455319 BFGS: 89 16:40:32 -215.034787 0.420724 BFGS: 90 16:40:32 -215.047040 0.517140 BFGS: 91 16:40:33 -215.068801 0.787748 BFGS: 92 16:40:33 -215.090729 1.029711 BFGS: 93 16:40:33 -215.112841 1.103992 BFGS: 94 16:40:34 -215.134139 1.062687 BFGS: 95 16:40:35 -215.155521 0.771040 BFGS: 96 16:40:35 -215.169759 0.374582 BFGS: 97 16:40:36 -215.138843 2.378611 BFGS: 98 16:40:36 -215.179699 0.405057 BFGS: 99 16:40:37 -215.188196 0.350196 BFGS: 100 16:40:37 -215.191885 0.307401 BFGS: 101 16:40:38 -215.198730 0.341491 BFGS: 102 16:40:38 -215.200812 0.374400 BFGS: 103 16:40:38 -215.202078 0.379415 BFGS: 104 16:40:39 -215.204658 0.389426 BFGS: 105 16:40:39 -215.207212 0.400652 BFGS: 106 16:40:39 -215.214513 0.422355 BFGS: 107 16:40:39 -215.228505 0.458521 BFGS: 108 16:40:40 -215.261718 0.576826 BFGS: 109 16:40:40 -215.304988 0.862713 BFGS: 110 16:40:40 -215.351205 1.133545 BFGS: 111 16:40:41 -215.405221 1.394585 BFGS: 112 16:40:41 -215.478593 1.330845 BFGS: 113 16:40:41 -215.576120 0.480327 BFGS: 114 16:40:42 -215.592443 0.217396 BFGS: 115 16:40:42 -215.599499 0.313979 BFGS: 116 16:40:42 -215.602474 0.161159 BFGS: 117 16:40:43 -215.603960 0.204280 BFGS: 118 16:40:43 -215.604916 0.112818 BFGS: 119 16:40:44 -215.605532 0.076923 BFGS: 120 16:40:44 -215.605847 0.077934 BFGS: 121 16:40:44 -215.605965 0.082305 BFGS: 122 16:40:45 -215.606057 0.089337 BFGS: 123 16:40:45 -215.606116 0.095150 BFGS: 124 16:40:46 -215.606177 0.101558 BFGS: 125 16:40:46 -215.606225 0.103380 BFGS: 126 16:40:46 -215.606273 0.101312 BFGS: 127 16:40:46 -215.606313 0.095153 BFGS: 128 16:40:47 -215.606345 0.087548 BFGS: 129 16:40:47 -215.606367 0.081678 BFGS: 130 16:40:47 -215.606388 0.077935 BFGS: 131 16:40:48 -215.606422 0.074588 BFGS: 132 16:40:48 -215.606497 0.071786 BFGS: 133 16:40:49 -215.606654 0.070707 BFGS: 134 16:40:49 -215.606924 0.072438 BFGS: 135 16:40:49 -215.607216 0.073156 BFGS: 136 16:40:50 -215.607353 0.075537 BFGS: 137 16:40:50 -215.607372 0.078713 BFGS: 138 16:40:51 -215.607372 0.079564 BFGS: 139 16:40:52 -215.607371 0.079889 BFGS: 140 16:40:52 -215.607370 0.080175 BFGS: 141 16:40:52 -215.607369 0.080176 BFGS: 142 16:40:52 -215.607367 0.080100 BFGS: 143 16:40:53 -215.607366 0.079979 BFGS: 144 16:40:53 -215.607365 0.079659 BFGS: 145 16:40:54 -215.607365 0.079376 BFGS: 146 16:40:54 -215.607364 0.078810 BFGS: 147 16:40:55 -215.607364 0.077952 BFGS: 148 16:40:55 -215.607365 0.076534 BFGS: 149 16:40:56 -215.607369 0.074242 BFGS: 150 16:40:56 -215.607384 0.070550 BFGS: 151 16:40:57 -215.607431 0.064647 BFGS: 152 16:40:57 -215.607562 0.066284 BFGS: 153 16:40:58 -215.607902 0.070727 BFGS: 154 16:40:58 -215.608699 0.082179 BFGS: 155 16:40:59 -215.610212 0.094014 BFGS: 156 16:40:59 -215.612086 0.079611 BFGS: 157 16:40:59 -215.613121 0.040719 BFGS: 158 16:41:00 -215.613289 0.010529 BFGS: 159 16:41:00 -215.613296 0.004537 BFGS: 160 16:41:00 -215.613296 0.003717 BFGS: 161 16:41:00 -215.613299 0.006109 BFGS: 162 16:41:01 -215.613461 0.039296 BFGS: 163 16:41:01 -215.615478 0.071527 BFGS: 164 16:41:02 -215.623300 0.133221 BFGS: 165 16:41:02 -215.654108 0.298266 BFGS: 166 16:41:03 -215.726413 0.502220 BFGS: 167 16:41:03 -215.825842 0.726584 BFGS: 168 16:41:04 -214.862646 25.665053 BFGS: 169 16:41:04 -215.845240 1.021908 BFGS: 170 16:41:04 -215.852011 0.660342 BFGS: 171 16:41:05 -215.860208 0.662226 BFGS: 172 16:41:05 -215.885408 0.705025 BFGS: 173 16:41:06 -215.899110 0.512537 BFGS: 174 16:41:06 -215.905159 0.428506 BFGS: 175 16:41:06 -215.909003 0.168926 BFGS: 176 16:41:07 -215.909268 0.172611 BFGS: 177 16:41:07 -215.909297 0.181582 BFGS: 178 16:41:07 -215.909331 0.172126 BFGS: 179 16:41:08 -215.909364 0.161321 BFGS: 180 16:41:08 -215.909385 0.155542 BFGS: 181 16:41:08 -215.909399 0.151442 BFGS: 182 16:41:09 -215.909403 0.151137 BFGS: 183 16:41:09 -215.909404 0.151856 BFGS: 184 16:41:10 -215.909404 0.152608 BFGS: 185 16:41:10 -215.909404 0.153288 BFGS: 186 16:41:10 -215.909405 0.153445 BFGS: 187 16:41:10 -215.909405 0.153344 BFGS: 188 16:41:10 -215.909406 0.153151 BFGS: 189 16:41:10 -215.909407 0.152886 BFGS: 190 16:41:10 -215.909407 0.152850 BFGS: 191 16:41:10 -215.909407 0.152681 BFGS: 192 16:41:10 -215.909407 0.152566 BFGS: 193 16:41:10 -215.909408 0.152267 BFGS: 194 16:41:10 -215.909409 0.151807 BFGS: 195 16:41:10 -215.909410 0.150920 BFGS: 196 16:41:11 -215.909414 0.149252 BFGS: 197 16:41:11 -215.909422 0.145865 BFGS: 198 16:41:11 -215.909440 0.138799 BFGS: 199 16:41:11 -215.909481 0.123914 BFGS: 200 16:41:11 -215.909564 0.094700 BFGS: 201 16:41:11 -215.909699 0.048757 BFGS: 202 16:41:11 -215.909830 0.023678 BFGS: 203 16:41:12 -215.909880 0.011690 BFGS: 204 16:41:12 -215.909884 0.005440 BFGS: 205 16:41:12 -215.909883 0.000912 BFGS: 206 16:41:13 -215.909883 0.000050 BFGS: 207 16:41:13 -215.909883 0.000004 BFGS: 208 16:41:14 -215.909883 0.000001 BFGS: 209 16:41:14 -215.909883 0.000000 BFGS: 210 16:41:14 -215.909883 0.000000 BFGS: 211 16:41:15 -215.909883 0.000000 BFGS: 212 16:41:15 -215.909883 0.000000 BFGS: 213 16:41:16 -215.909883 0.000000 BFGS: 214 16:41:16 -215.909883 0.000000 BFGS: 215 16:41:16 -215.909883 0.000000 BFGS: 216 16:41:17 -215.909883 0.000000 BFGS: 217 16:41:17 -215.909883 0.000000 BFGS: 218 16:41:18 -215.909883 0.000000 BFGS: 219 16:41:18 -215.909883 0.000000 BFGS: 220 16:41:18 -215.909883 0.000000 BFGS: 221 16:41:18 -215.909883 0.000000 BFGS: 222 16:41:19 -215.909883 0.000000 BFGS: 223 16:41:19 -215.909883 0.000000 BFGS: 224 16:41:19 -215.909883 0.000000 BFGS: 225 16:41:19 -215.909883 0.000000 BFGS: 226 16:41:19 -215.909883 0.000000 BFGS: 227 16:41:19 -215.909883 0.000000 BFGS: 228 16:41:20 -215.909883 0.000000 BFGS: 229 16:41:20 -215.909883 0.000000 BFGS: 230 16:41:20 -215.909883 0.000000 BFGS: 231 16:41:20 -215.909883 0.000000 BFGS: 232 16:41:21 -215.909883 0.000000 BFGS: 233 16:41:21 -215.909883 0.000000 BFGS: 234 16:41:22 -215.909883 0.000000 BFGS: 235 16:41:22 -215.909883 0.000000 BFGS: 236 16:41:22 -215.909883 0.000000 BFGS: 237 16:41:23 -215.909883 0.000000 BFGS: 238 16:41:23 -215.909883 0.000000 BFGS: 239 16:41:23 -215.909883 0.000000 BFGS: 240 16:41:23 -215.909883 0.000000 BFGS: 241 16:41:23 -215.909883 0.000000 BFGS: 242 16:41:23 -215.909883 0.000000 BFGS: 243 16:41:23 -215.909883 0.000000 BFGS: 244 16:41:24 -215.909883 0.000000 Minimization converged after 244 steps. Maximum force component: 6.094491726445475e-09 eV/Angstrom Maximum stress component: 1.209824292824879e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.10341024 0.89658976 0.33333333] [0.10341024 0.20682049 0.66666666] [0.79317951 0.89658976 1. ] [0.74021704 0.25978296 0.33333333] [0.74021704 0.48043408 0.66666666] [0.51956592 0.25978296 1. ] [0.44356088 0.55643912 0.33333333] [0.44356088 0.88712177 0.66666666] [0.11287823 0.55643912 1. ] [0.44228111 0.55771889 0.83333333] [0.44228111 0.88456221 0.16666666] [0.11543779 0.55771889 0.5 ] [0.10595165 0.89404835 0.83333333] [0.10595165 0.2119033 0.16666666] [0.7880967 0.89404835 0.5 ] [0.76898902 0.98324391 0.25183255] [0.01675609 0.7857451 0.58516588] [0.2142549 0.23101098 0.91849921] [0.01675609 0.23101098 0.41483411] [0.2142549 0.98324391 0.08150078] [0.76898902 0.7857451 0.74816745] [0.16336996 0.59625135 0.25382665] [0.40374865 0.56711861 0.58715999] [0.43288139 0.83663004 0.92049332] [0.40374865 0.83663004 0.41284001] [0.43288139 0.59625135 0.07950667] [0.16336996 0.56711861 0.74617334] [0.37822181 0.20252474 0.26701083] [0.79747526 0.17569708 0.60034416] [0.82430292 0.62177819 0.93367749] [0.79747526 0.62177819 0.39965583] [0.82430292 0.20252474 0.0663225 ] [0.37822181 0.17569708 0.73298917]] cellpar = Cell([[5.555669380563435, -1.9719812267253378e-17, 2.4191817233912745e-37], [-2.7778346902817175, 4.81135081859529, -1.4035635116971462e-36], [6.960859166019331e-37, 2.2275817758871932e-35, 15.275453482892274]]) forces = [[ 3.92056545e-09 -2.26353952e-09 2.10592649e-24] [ 5.40638295e-25 4.52707904e-09 -1.20682358e-45] [-3.92056545e-09 -2.26353952e-09 2.10592649e-24] [-5.35139430e-10 3.08962894e-10 -1.05665291e-46] [ 5.64924538e-27 -6.17925788e-10 1.64725953e-46] [ 5.35139430e-10 3.08962894e-10 -5.90606626e-47] [-5.83774331e-10 3.37042267e-10 2.10592649e-24] [ 2.42404072e-27 -6.74084534e-10 1.79696688e-46] [ 5.83774331e-10 3.37042267e-10 2.10592649e-24] [ 2.67900883e-10 -1.54672647e-10 2.10592649e-24] [ 1.14856284e-27 3.09345294e-10 -8.24649163e-47] [-2.67900883e-10 -1.54672647e-10 2.10592649e-24] [-2.43065494e-09 1.40333928e-09 2.10592649e-24] [ 7.24277417e-26 -2.80667856e-09 7.48201177e-46] [ 2.43065494e-09 1.40333928e-09 2.10592649e-24] [-4.83541344e-09 -3.81380170e-09 5.81549056e-10] [ 5.72055588e-09 -2.28069002e-09 5.81549056e-10] [-8.85142443e-10 6.09449173e-09 5.81549056e-10] [ 8.85142443e-10 6.09449173e-09 -5.81549056e-10] [ 4.83541344e-09 -3.81380170e-09 -5.81549056e-10] [-5.72055588e-09 -2.28069002e-09 -5.81549056e-10] [ 3.02361011e-09 3.91063577e-09 5.34912205e-10] [-4.89851497e-09 6.63205281e-10 5.34912205e-10] [ 1.87490487e-09 -4.57384105e-09 5.34912205e-10] [-1.87490487e-09 -4.57384105e-09 -5.34912205e-10] [-3.02361011e-09 3.91063577e-09 -5.34912205e-10] [ 4.89851497e-09 6.63205281e-10 -5.34912205e-10] [-1.59374634e-09 1.76224274e-09 3.04853027e-09] [-7.29273815e-10 -2.26134618e-09 3.04853027e-09] [ 2.32302015e-09 4.99103442e-10 3.04853027e-09] [-2.32302015e-09 4.99103442e-10 -3.04853027e-09] [ 1.59374634e-09 1.76224274e-09 -3.04853027e-09] [ 7.29273815e-10 -2.26134618e-09 -3.04853027e-09]] stress = [-1.04412786e-10 -1.04412786e-10 -1.20982429e-10 -4.27719666e-46 -1.79713468e-46 -1.74137282e-27] energy per atom = -6.493525538578551 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0