element(s): ['H', 'N', 'O'] AFLOW prototype label: A7BC6_oP56_19_7a_a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7819', '2.525741', '3.8444962', '0.75826382', '0.57508074', '0.30804349', '0.069580028', '0.47466775', '0.33740194', '0.66719563', '0.78959138', '0.62209104', '0.93090302', '0.68249418', '0.6715804', '0.69026038', '0.59514133', '0.55939346', '0.64225122', '0.41719309', '0.54291351', '0.72889511', '0.52191472', '0.45210387', '0.80858077', '0.2703908', '0.66892377', '0.93174813', '0.38356392', '0.70027565', '0.81676149', '0.15918417', '0.71776008', '0.67494182', '0.26458248', '0.58913114', '0.92057262', '0.55376554', '0.35993876', '0.59981561', '0.51308152', '0.51422178', '0.82185586', '0.70678413', '0.61194775'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.75826382 0.57508074 0.30804349] [0.06958003 0.47466775 0.33740194] [0.66719563 0.78959138 0.62209104] [0.93090302 0.68249418 0.6715804 ] [0.69026038 0.59514133 0.55939346] [0.64225122 0.41719309 0.54291351] [0.72889511 0.52191472 0.45210387] [0.80858077 0.2703908 0.66892377] [0.93174813 0.38356392 0.70027565] [0.81676149 0.15918417 0.71776008] [0.67494182 0.26458248 0.58913114] [0.92057262 0.55376554 0.35993876] [0.59981561 0.51308152 0.51422178] [0.82185586 0.70678413 0.61194775]] spacegroup = 19 cell = [[3.7819, 0, 0], [0, 9.5521, 0], [0, 0, 14.5395]] ========================================= Step Time Energy fmax BFGS: 0 15:54:59 -163.114093 22.575748 BFGS: 1 15:54:59 -176.567249 24.418097 BFGS: 2 15:55:00 -185.169961 13.077243 BFGS: 3 15:55:00 -189.841100 9.038819 BFGS: 4 15:55:01 -193.574151 9.085924 BFGS: 5 15:55:01 -197.314878 9.379150 BFGS: 6 15:55:01 -200.782703 10.009445 BFGS: 7 15:55:02 -203.853642 10.959910 BFGS: 8 15:55:02 -206.466091 9.866864 BFGS: 9 15:55:02 -208.530278 8.555396 BFGS: 10 15:55:03 -210.302881 5.110068 BFGS: 11 15:55:03 -211.670845 4.669745 BFGS: 12 15:55:04 -213.359047 4.623730 BFGS: 13 15:55:04 -212.870398 7.303361 BFGS: 14 15:55:04 -214.024012 5.406932 BFGS: 15 15:55:05 -213.890777 6.289054 BFGS: 16 15:55:05 -215.096323 3.217183 BFGS: 17 15:55:05 -214.631780 6.283112 BFGS: 18 15:55:05 -215.720237 2.568119 BFGS: 19 15:55:05 -215.920056 1.481816 BFGS: 20 15:55:05 -216.258602 2.059706 BFGS: 21 15:55:05 -216.736153 2.618033 BFGS: 22 15:55:06 -217.143554 2.662982 BFGS: 23 15:55:06 -217.397811 1.859777 BFGS: 24 15:55:06 -217.668468 1.459691 BFGS: 25 15:55:06 -217.845414 0.823005 BFGS: 26 15:55:06 -218.004093 0.739264 BFGS: 27 15:55:06 -218.049371 0.766766 BFGS: 28 15:55:07 -218.134672 0.965057 BFGS: 29 15:55:07 -218.243531 0.751934 BFGS: 30 15:55:07 -218.338788 0.863165 BFGS: 31 15:55:07 -218.450451 0.943828 BFGS: 32 15:55:08 -218.544252 1.315449 BFGS: 33 15:55:08 -218.658418 2.163242 BFGS: 34 15:55:09 -218.763775 1.782235 BFGS: 35 15:55:09 -218.829824 8.335788 BFGS: 36 15:55:09 -218.919108 3.857460 BFGS: 37 15:55:10 -219.166494 2.325733 BFGS: 38 15:55:10 -219.272858 2.046136 BFGS: 39 15:55:10 -219.364970 1.511704 BFGS: 40 15:55:11 -219.454872 0.857357 BFGS: 41 15:55:11 -219.536049 0.878945 BFGS: 42 15:55:11 -219.608900 0.821978 BFGS: 43 15:55:12 -219.679733 0.723779 BFGS: 44 15:55:12 -219.743920 0.668688 BFGS: 45 15:55:12 -219.804349 0.779501 BFGS: 46 15:55:13 -219.860407 0.876546 BFGS: 47 15:55:13 -219.908442 0.925148 BFGS: 48 15:55:13 -219.955978 0.940160 BFGS: 49 15:55:13 -220.003195 0.925169 BFGS: 50 15:55:14 -220.052810 0.885483 BFGS: 51 15:55:14 -220.099684 0.829015 BFGS: 52 15:55:14 -220.155910 0.751963 BFGS: 53 15:55:15 -220.221733 0.671133 BFGS: 54 15:55:15 -220.268654 0.578614 BFGS: 55 15:55:16 -220.313912 0.489153 BFGS: 56 15:55:16 -220.360040 0.423095 BFGS: 57 15:55:17 -220.403800 0.392483 BFGS: 58 15:55:17 -220.457047 0.357841 BFGS: 59 15:55:17 -220.498926 0.346628 BFGS: 60 15:55:18 -220.543291 0.345592 BFGS: 61 15:55:18 -220.592807 0.346020 BFGS: 62 15:55:19 -220.635015 0.346317 BFGS: 63 15:55:19 -220.673236 0.347632 BFGS: 64 15:55:19 -220.712996 0.349456 BFGS: 65 15:55:19 -220.750450 0.351594 BFGS: 66 15:55:20 -220.789548 0.354252 BFGS: 67 15:55:20 -220.823783 0.356960 BFGS: 68 15:55:21 -220.857071 0.360027 BFGS: 69 15:55:21 -220.901440 0.378579 BFGS: 70 15:55:21 -220.932876 0.369630 BFGS: 71 15:55:22 -220.964140 0.375639 BFGS: 72 15:55:22 -220.996080 0.374175 BFGS: 73 15:55:23 -221.028119 0.376751 BFGS: 74 15:55:23 -221.068382 0.379944 BFGS: 75 15:55:24 -221.097982 0.381905 BFGS: 76 15:55:24 -221.126808 0.384561 BFGS: 77 15:55:24 -221.155994 0.385790 BFGS: 78 15:55:25 -221.189206 0.388206 BFGS: 79 15:55:25 -221.218141 0.388517 BFGS: 80 15:55:25 -221.248191 0.390684 BFGS: 81 15:55:26 -221.287222 0.391216 BFGS: 82 15:55:26 -221.319883 0.393706 BFGS: 83 15:55:26 -221.355920 0.393847 BFGS: 84 15:55:27 -221.383013 0.394310 BFGS: 85 15:55:27 -221.425203 0.394447 BFGS: 86 15:55:28 -221.467300 0.396154 BFGS: 87 15:55:28 -221.503191 0.394925 BFGS: 88 15:55:29 -221.543691 0.396478 BFGS: 89 15:55:29 -221.573982 0.394583 BFGS: 90 15:55:30 -221.600965 0.393670 BFGS: 91 15:55:30 -221.633730 0.391906 BFGS: 92 15:55:30 -221.681448 0.399028 BFGS: 93 15:55:31 -221.709221 0.402789 BFGS: 94 15:55:31 -221.738892 0.414793 BFGS: 95 15:55:32 -221.766879 0.416801 BFGS: 96 15:55:32 -221.795322 0.430940 BFGS: 97 15:55:32 -221.827291 0.429745 BFGS: 98 15:55:33 -221.855953 0.441609 BFGS: 99 15:55:33 -221.893158 0.444068 BFGS: 100 15:55:33 -221.919033 0.453804 BFGS: 101 15:55:34 -221.950337 0.457480 BFGS: 102 15:55:34 -221.986052 0.469957 BFGS: 103 15:55:34 -222.022405 0.470057 BFGS: 104 15:55:35 -222.052576 0.479405 BFGS: 105 15:55:35 -222.087267 0.480762 BFGS: 106 15:55:36 -222.117940 0.488791 BFGS: 107 15:55:36 -222.157346 0.477557 BFGS: 108 15:55:37 -222.204101 0.615654 BFGS: 109 15:55:37 -222.243959 0.603111 BFGS: 110 15:55:38 -222.282404 0.610549 BFGS: 111 15:55:38 -222.339819 0.599251 BFGS: 112 15:55:39 -222.389498 0.620143 BFGS: 113 15:55:39 -222.428087 0.674867 BFGS: 114 15:55:40 -222.465135 0.726197 BFGS: 115 15:55:40 -222.502612 0.775513 BFGS: 116 15:55:41 -222.525288 0.828119 BFGS: 117 15:55:41 -222.560766 0.881335 BFGS: 118 15:55:42 -222.605915 0.922715 BFGS: 119 15:55:42 -222.640319 0.971739 BFGS: 120 15:55:43 -222.674570 0.981654 BFGS: 121 15:55:44 -222.708214 1.003974 BFGS: 122 15:55:44 -222.747300 0.983559 BFGS: 123 15:55:45 -222.785473 0.974649 BFGS: 124 15:55:46 -222.822800 0.936047 BFGS: 125 15:55:46 -222.864338 0.906698 BFGS: 126 15:55:47 -222.902640 0.868735 BFGS: 127 15:55:47 -222.935559 0.836051 BFGS: 128 15:55:48 -222.967381 0.801183 BFGS: 129 15:55:48 -223.000887 0.769596 BFGS: 130 15:55:49 -223.044321 0.741157 BFGS: 131 15:55:50 -223.077641 0.719135 BFGS: 132 15:55:50 -223.111568 0.694779 BFGS: 133 15:55:51 -223.144758 0.676460 BFGS: 134 15:55:51 -223.181846 0.660203 BFGS: 135 15:55:52 -223.214800 0.649091 BFGS: 136 15:55:53 -223.253138 0.640511 BFGS: 137 15:55:53 -223.285639 0.633121 BFGS: 138 15:55:54 -223.326446 0.633542 BFGS: 139 15:55:55 -223.361536 0.635265 BFGS: 140 15:55:55 -223.400255 0.641623 BFGS: 141 15:55:56 -223.437120 0.653420 BFGS: 142 15:55:57 -223.473764 0.665658 BFGS: 143 15:55:57 -223.504393 0.685830 BFGS: 144 15:55:58 -223.552978 0.710825 BFGS: 145 15:55:58 -223.616680 0.731827 BFGS: 146 15:55:59 -223.647831 0.753355 BFGS: 147 15:55:59 -223.686162 0.796305 BFGS: 148 15:56:00 -223.715927 0.835992 BFGS: 149 15:56:00 -223.743936 0.946465 BFGS: 150 15:56:01 -223.777046 1.011433 BFGS: 151 15:56:01 -223.800842 1.027680 BFGS: 152 15:56:02 -223.838114 1.083828 BFGS: 153 15:56:03 -223.869210 1.105910 BFGS: 154 15:56:03 -223.913691 1.153779 BFGS: 155 15:56:04 -223.939588 1.170521 BFGS: 156 15:56:05 -223.977692 1.218234 BFGS: 157 15:56:05 -224.004625 1.238254 BFGS: 158 15:56:06 -224.035601 1.274774 BFGS: 159 15:56:07 -224.063883 1.294901 BFGS: 160 15:56:07 -224.112696 1.319348 BFGS: 161 15:56:07 -224.141509 1.323961 BFGS: 162 15:56:08 -224.170865 1.339678 BFGS: 163 15:56:09 -224.202104 1.344386 BFGS: 164 15:56:09 -224.321821 1.346750 BFGS: 165 15:56:10 -224.357024 1.332288 BFGS: 166 15:56:10 -224.390244 1.325796 BFGS: 167 15:56:10 -224.339433 1.284982 BFGS: 168 15:56:11 -224.384778 1.283826 BFGS: 169 15:56:11 -224.448699 1.193926 BFGS: 170 15:56:12 -224.507548 1.096253 BFGS: 171 15:56:12 -224.552465 1.026283 BFGS: 172 15:56:13 -224.590469 1.019526 BFGS: 173 15:56:13 -224.624600 1.007376 BFGS: 174 15:56:14 -224.660786 0.993228 BFGS: 175 15:56:15 -224.705856 0.973000 BFGS: 176 15:56:15 -224.752380 0.950616 BFGS: 177 15:56:15 -224.786760 0.923517 BFGS: 178 15:56:16 -224.923723 0.908705 BFGS: 179 15:56:16 -224.959310 0.879404 BFGS: 180 15:56:17 -224.992149 0.838360 BFGS: 181 15:56:18 -225.034468 0.786590 BFGS: 182 15:56:18 -225.067257 0.724174 BFGS: 183 15:56:19 -225.099916 0.651773 BFGS: 184 15:56:19 -225.129341 0.569208 BFGS: 185 15:56:20 -225.177739 0.478365 BFGS: 186 15:56:21 -225.207662 0.414664 BFGS: 187 15:56:21 -225.239780 0.389426 BFGS: 188 15:56:22 -225.272299 0.392970 BFGS: 189 15:56:23 -225.305551 0.399098 BFGS: 190 15:56:23 -225.349095 0.431248 BFGS: 191 15:56:23 -225.384925 0.474118 BFGS: 192 15:56:24 -225.428143 0.513849 BFGS: 193 15:56:25 -225.467376 0.545898 BFGS: 194 15:56:25 -225.508539 0.571003 BFGS: 195 15:56:26 -225.560817 0.654031 BFGS: 196 15:56:26 -225.620127 0.734541 BFGS: 197 15:56:27 -225.664129 0.803270 BFGS: 198 15:56:27 -225.718966 0.864552 BFGS: 199 15:56:28 -225.777394 0.904986 BFGS: 200 15:56:28 -225.824118 0.939714 BFGS: 201 15:56:29 -225.870854 0.959651 BFGS: 202 15:56:30 -225.926443 0.970939 BFGS: 203 15:56:31 -225.972454 0.971058 BFGS: 204 15:56:32 -226.035267 0.961742 BFGS: 205 15:56:32 -226.091234 0.947178 BFGS: 206 15:56:33 -226.134684 0.924533 BFGS: 207 15:56:33 -226.177116 0.894597 BFGS: 208 15:56:34 -226.228055 0.858294 BFGS: 209 15:56:34 -226.266538 0.831239 BFGS: 210 15:56:35 -226.315283 0.846069 BFGS: 211 15:56:35 -226.359997 0.854032 BFGS: 212 15:56:35 -226.396265 0.863581 BFGS: 213 15:56:36 -226.466065 0.867196 BFGS: 214 15:56:36 -226.503411 0.876882 BFGS: 215 15:56:37 -226.539136 0.873827 BFGS: 216 15:56:37 -226.566117 0.883755 BFGS: 217 15:56:38 -226.622766 0.859839 BFGS: 218 15:56:38 -226.666806 0.841020 BFGS: 219 15:56:38 -226.720805 0.828023 BFGS: 220 15:56:39 -226.754608 0.800399 BFGS: 221 15:56:39 -226.791792 0.777336 BFGS: 222 15:56:40 -226.824358 0.751791 BFGS: 223 15:56:40 -226.858091 0.728348 BFGS: 224 15:56:41 -226.890376 0.705759 BFGS: 225 15:56:41 -226.917954 0.682727 BFGS: 226 15:56:41 -226.974120 0.660054 BFGS: 227 15:56:42 -227.016453 0.639400 BFGS: 228 15:56:43 -227.057253 0.616687 BFGS: 229 15:56:43 -227.084165 0.592966 BFGS: 230 15:56:44 -227.111143 0.604422 BFGS: 231 15:56:45 -227.152889 0.630218 BFGS: 232 15:56:45 -227.180111 0.648497 BFGS: 233 15:56:46 -227.224523 0.669877 BFGS: 234 15:56:47 -227.280744 0.673780 BFGS: 235 15:56:47 -227.291582 0.690187 BFGS: 236 15:56:48 -227.346936 0.696559 BFGS: 237 15:56:49 -227.400970 0.747059 BFGS: 238 15:56:49 -227.439154 0.636031 BFGS: 239 15:56:50 -227.469163 0.659010 BFGS: 240 15:56:51 -227.508251 0.798775 BFGS: 241 15:56:51 -227.564648 0.507584 BFGS: 242 15:56:52 -227.572204 0.476826 BFGS: 243 15:56:52 -227.601545 0.457755 BFGS: 244 15:56:53 -227.609407 0.509765 BFGS: 245 15:56:53 -227.638019 0.676930 BFGS: 246 15:56:54 -227.649102 0.725938 BFGS: 247 15:56:54 -227.666732 0.709364 BFGS: 248 15:56:55 -227.682727 0.643038 BFGS: 249 15:56:56 -227.689719 0.546822 BFGS: 250 15:56:56 -227.701289 0.408359 BFGS: 251 15:56:57 -227.732167 0.240358 BFGS: 252 15:56:58 -227.763487 0.210123 BFGS: 253 15:56:58 -227.781499 0.268999 BFGS: 254 15:56:58 -227.779942 0.310527 BFGS: 255 15:56:59 -227.787222 0.303219 BFGS: 256 15:56:59 -227.786531 0.208311 BFGS: 257 15:56:59 -227.811272 0.138795 BFGS: 258 15:57:00 -227.829790 0.255607 BFGS: 259 15:57:01 -227.847459 0.245457 BFGS: 260 15:57:02 -227.864303 0.196429 BFGS: 261 15:57:02 -227.877805 0.236484 BFGS: 262 15:57:03 -227.880518 0.292546 BFGS: 263 15:57:03 -227.881244 0.332446 BFGS: 264 15:57:04 -227.889423 0.349924 BFGS: 265 15:57:05 -227.902296 0.354336 BFGS: 266 15:57:05 -227.909857 0.353083 BFGS: 267 15:57:06 -227.921936 0.347662 BFGS: 268 15:57:07 -227.927959 0.332956 BFGS: 269 15:57:08 -227.934191 0.321921 BFGS: 270 15:57:08 -227.944402 0.341624 BFGS: 271 15:57:09 -227.945919 0.357613 BFGS: 272 15:57:10 -227.935627 0.367535 BFGS: 273 15:57:10 -227.941862 0.373246 BFGS: 274 15:57:11 -227.956449 0.372165 BFGS: 275 15:57:12 -227.964871 0.363583 BFGS: 276 15:57:13 -227.963870 0.348195 BFGS: 277 15:57:13 -227.972617 0.318839 BFGS: 278 15:57:14 -227.981601 0.282175 BFGS: 279 15:57:14 -227.991936 0.306221 BFGS: 280 15:57:15 -228.002916 0.354239 BFGS: 281 15:57:16 -228.007847 0.382712 BFGS: 282 15:57:17 -228.020056 0.398393 BFGS: 283 15:57:17 -227.928634 0.396812 BFGS: 284 15:57:17 -227.941578 0.396092 BFGS: 285 15:57:18 -227.955592 0.372716 BFGS: 286 15:57:18 -227.966587 0.358939 BFGS: 287 15:57:19 -227.977823 0.331327 BFGS: 288 15:57:19 -228.002394 0.351751 BFGS: 289 15:57:20 -228.002648 0.359122 BFGS: 290 15:57:20 -228.016214 0.355039 BFGS: 291 15:57:21 -228.029246 0.339321 BFGS: 292 15:57:21 -228.037375 0.309627 BFGS: 293 15:57:22 -228.045914 0.262604 BFGS: 294 15:57:22 -228.041705 0.250189 BFGS: 295 15:57:23 -228.053930 0.295142 BFGS: 296 15:57:23 -228.063498 0.343284 BFGS: 297 15:57:24 -228.072466 0.369094 BFGS: 298 15:57:25 -228.089537 0.384721 BFGS: 299 15:57:26 -228.097093 0.373861 BFGS: 300 15:57:26 -228.110898 0.437098 BFGS: 301 15:57:27 -228.115014 0.379348 BFGS: 302 15:57:27 -228.145608 0.318552 BFGS: 303 15:57:28 -228.171756 0.262113 BFGS: 304 15:57:28 -228.174497 0.240578 BFGS: 305 15:57:28 -228.184586 0.195343 BFGS: 306 15:57:29 -228.212150 0.146516 BFGS: 307 15:57:30 -228.212519 0.151401 BFGS: 308 15:57:30 -228.221126 0.141165 BFGS: 309 15:57:31 -228.226926 0.227906 BFGS: 310 15:57:32 -228.242435 0.338060 BFGS: 311 15:57:32 -228.243392 0.437479 BFGS: 312 15:57:33 -228.253173 0.529273 BFGS: 313 15:57:34 -228.260027 0.608229 BFGS: 314 15:57:34 -228.267303 0.657504 BFGS: 315 15:57:35 -228.262062 0.669766 BFGS: 316 15:57:36 -228.262684 0.653044 BFGS: 317 15:57:37 -228.279455 0.598317 BFGS: 318 15:57:37 -228.278671 0.515905 BFGS: 319 15:57:38 -228.284308 0.413221 BFGS: 320 15:57:39 -228.298090 0.249342 BFGS: 321 15:57:39 -228.301130 0.177610 BFGS: 322 15:57:40 -228.308066 0.166225 BFGS: 323 15:57:40 -228.314018 0.203245 BFGS: 324 15:57:41 -228.318054 0.174920 BFGS: 325 15:57:41 -228.333378 0.151545 BFGS: 326 15:57:42 -228.347520 0.133369 BFGS: 327 15:57:43 -228.342903 0.174912 BFGS: 328 15:57:43 -228.345619 0.179394 BFGS: 329 15:57:44 -228.344218 0.176267 BFGS: 330 15:57:45 -228.347456 0.177032 BFGS: 331 15:57:45 -228.342312 0.130650 BFGS: 332 15:57:45 -228.350664 0.117385 BFGS: 333 15:57:46 -228.347250 0.142336 BFGS: 334 15:57:46 -228.367963 0.122174 BFGS: 335 15:57:47 -228.369745 0.131310 BFGS: 336 15:57:48 -228.370995 0.143280 BFGS: 337 15:57:48 -228.379249 0.139194 BFGS: 338 15:57:49 -228.390807 0.144031 BFGS: 339 15:57:49 -228.392034 0.140847 BFGS: 340 15:57:50 -228.393846 0.138461 BFGS: 341 15:57:50 -228.396052 0.116778 BFGS: 342 15:57:50 -228.391703 0.102879 BFGS: 343 15:57:51 -228.401320 0.117207 BFGS: 344 15:57:52 -228.400212 0.139631 BFGS: 345 15:57:52 -228.402057 0.154819 BFGS: 346 15:57:53 -228.404087 0.143653 BFGS: 347 15:57:53 -228.400335 0.131819 BFGS: 348 15:57:54 -228.404952 0.153096 BFGS: 349 15:57:54 -228.406236 0.138793 BFGS: 350 15:57:55 -228.407933 0.109881 BFGS: 351 15:57:56 -228.404491 0.082830 BFGS: 352 15:57:56 -228.405797 0.076251 BFGS: 353 15:57:57 -228.406729 0.088846 BFGS: 354 15:57:58 -228.408021 0.106594 BFGS: 355 15:57:58 -228.415399 0.108235 BFGS: 356 15:57:59 -228.416867 0.100290 BFGS: 357 15:57:59 -228.417718 0.081081 BFGS: 358 15:58:00 -228.416872 0.081271 BFGS: 359 15:58:00 -228.411571 0.082316 BFGS: 360 15:58:01 -228.412534 0.083104 BFGS: 361 15:58:01 -228.408151 0.087517 BFGS: 362 15:58:01 -228.408945 0.084407 BFGS: 363 15:58:02 -228.409452 0.077537 BFGS: 364 15:58:02 -228.409783 0.069189 BFGS: 365 15:58:03 -228.410088 0.060310 BFGS: 366 15:58:03 -228.417349 0.057426 BFGS: 367 15:58:03 -228.413623 0.054939 BFGS: 368 15:58:04 -228.417751 0.054654 BFGS: 369 15:58:04 -228.418054 0.069296 BFGS: 370 15:58:05 -228.411395 0.063249 BFGS: 371 15:58:05 -228.411802 0.057874 BFGS: 372 15:58:06 -228.412158 0.053720 BFGS: 373 15:58:06 -228.408803 0.081736 BFGS: 374 15:58:07 -228.412927 0.072573 BFGS: 375 15:58:08 -228.413121 0.062660 BFGS: 376 15:58:08 -228.413321 0.055866 BFGS: 377 15:58:09 -228.413502 0.061912 BFGS: 378 15:58:09 -228.409774 0.065224 BFGS: 379 15:58:10 -228.410531 0.062948 BFGS: 380 15:58:11 -228.410847 0.061067 BFGS: 381 15:58:12 -228.414976 0.051063 BFGS: 382 15:58:12 -228.415116 0.045329 BFGS: 383 15:58:13 -228.415251 0.039565 BFGS: 384 15:58:13 -228.420142 0.031923 BFGS: 385 15:58:14 -228.404372 0.041632 BFGS: 386 15:58:14 -228.404484 0.049192 BFGS: 387 15:58:15 -228.408546 0.042641 BFGS: 388 15:58:16 -228.404618 0.043939 BFGS: 389 15:58:16 -228.404675 0.042010 BFGS: 390 15:58:17 -228.404858 0.034960 BFGS: 391 15:58:17 -228.404930 0.033128 BFGS: 392 15:58:18 -228.405007 0.033792 BFGS: 393 15:58:19 -228.408993 0.036367 BFGS: 394 15:58:19 -228.409029 0.034676 BFGS: 395 15:58:20 -228.405173 0.041744 BFGS: 396 15:58:20 -228.405221 0.040689 BFGS: 397 15:58:21 -228.405281 0.033259 BFGS: 398 15:58:21 -228.405299 0.028582 BFGS: 399 15:58:22 -228.409272 0.027292 BFGS: 400 15:58:22 -228.405320 0.029592 BFGS: 401 15:58:23 -228.405331 0.029421 BFGS: 402 15:58:24 -228.405370 0.029398 BFGS: 403 15:58:24 -228.405410 0.031167 BFGS: 404 15:58:24 -228.405527 0.033909 BFGS: 405 15:58:25 -228.405655 0.032920 BFGS: 406 15:58:25 -228.409725 0.035562 BFGS: 407 15:58:26 -228.405807 0.037188 BFGS: 408 15:58:26 -228.405821 0.036907 BFGS: 409 15:58:27 -228.405851 0.036533 BFGS: 410 15:58:27 -228.405875 0.036779 BFGS: 411 15:58:27 -228.405962 0.036802 BFGS: 412 15:58:28 -228.406004 0.037300 BFGS: 413 15:58:28 -228.411185 0.037501 BFGS: 414 15:58:28 -228.422507 0.044286 BFGS: 415 15:58:29 -228.422641 0.039523 BFGS: 416 15:58:29 -228.422686 0.040642 BFGS: 417 15:58:30 -228.422725 0.040787 BFGS: 418 15:58:30 -228.422754 0.041105 BFGS: 419 15:58:31 -228.422782 0.041864 BFGS: 420 15:58:31 -228.422807 0.042432 BFGS: 421 15:58:32 -228.422835 0.042891 BFGS: 422 15:58:32 -228.422868 0.042742 BFGS: 423 15:58:33 -228.422903 0.041840 BFGS: 424 15:58:33 -228.422947 0.040158 BFGS: 425 15:58:34 -228.422988 0.038143 BFGS: 426 15:58:34 -228.423008 0.036808 BFGS: 427 15:58:35 -228.423017 0.036465 BFGS: 428 15:58:35 -228.423023 0.036588 BFGS: 429 15:58:36 -228.423032 0.036958 BFGS: 430 15:58:36 -228.421354 0.035820 BFGS: 431 15:58:37 -228.421369 0.036622 BFGS: 432 15:58:37 -228.421402 0.035875 BFGS: 433 15:58:38 -228.421441 0.033301 BFGS: 434 15:58:38 -228.421452 0.033515 BFGS: 435 15:58:39 -228.421528 0.036330 BFGS: 436 15:58:40 -228.421608 0.039229 BFGS: 437 15:58:40 -228.421656 0.041472 BFGS: 438 15:58:41 -228.421655 0.041316 BFGS: 439 15:58:41 -228.421664 0.041197 BFGS: 440 15:58:42 -228.421676 0.041471 BFGS: 441 15:58:42 -228.421696 0.042417 BFGS: 442 15:58:43 -228.421748 0.044207 BFGS: 443 15:58:43 -228.421856 0.045430 BFGS: 444 15:58:44 -228.415677 0.042180 BFGS: 445 15:58:44 -228.432778 0.029458 BFGS: 446 15:58:45 -228.432864 0.030668 BFGS: 447 15:58:45 -228.432896 0.027334 BFGS: 448 15:58:45 -228.432905 0.027103 BFGS: 449 15:58:46 -228.432913 0.029999 BFGS: 450 15:58:46 -228.432915 0.030270 BFGS: 451 15:58:47 -228.432915 0.030510 BFGS: 452 15:58:47 -228.432917 0.030765 BFGS: 453 15:58:48 -228.432922 0.031035 BFGS: 454 15:58:48 -228.432941 0.031407 BFGS: 455 15:58:49 -228.432980 0.031737 BFGS: 456 15:58:49 -228.433082 0.032143 BFGS: 457 15:58:50 -228.433343 0.034720 BFGS: 458 15:58:50 -228.422137 0.052035 BFGS: 459 15:58:51 -228.431253 0.070431 BFGS: 460 15:58:51 -228.432360 0.066457 BFGS: 461 15:58:52 -228.446478 0.050120 BFGS: 462 15:58:52 -228.447220 0.037446 BFGS: 463 15:58:53 -228.447601 0.017062 BFGS: 464 15:58:53 -228.447631 0.016960 BFGS: 465 15:58:54 -228.447643 0.016721 BFGS: 466 15:58:54 -228.447649 0.016873 BFGS: 467 15:58:55 -228.447652 0.017071 BFGS: 468 15:58:55 -228.447654 0.017257 BFGS: 469 15:58:56 -228.447656 0.017519 BFGS: 470 15:58:56 -228.447656 0.017536 BFGS: 471 15:58:57 -228.447657 0.017555 BFGS: 472 15:58:58 -228.447657 0.017537 BFGS: 473 15:58:58 -228.447657 0.017454 BFGS: 474 15:58:59 -228.447657 0.017339 BFGS: 475 15:59:00 -228.447657 0.017144 BFGS: 476 15:59:01 -228.447661 0.016860 BFGS: 477 15:59:01 -228.441261 0.016471 BFGS: 478 15:59:01 -228.440100 0.035041 BFGS: 479 15:59:02 -228.441320 0.025670 BFGS: 480 15:59:02 -228.441359 0.020208 BFGS: 481 15:59:03 -228.442006 0.024421 BFGS: 482 15:59:03 -228.442403 0.038266 BFGS: 483 15:59:04 -228.442616 0.030327 BFGS: 484 15:59:04 -228.442764 0.025350 BFGS: 485 15:59:05 -228.442987 0.025371 BFGS: 486 15:59:05 -228.443230 0.035015 BFGS: 487 15:59:05 -228.443398 0.030992 BFGS: 488 15:59:06 -228.443437 0.036146 BFGS: 489 15:59:06 -228.443451 0.032946 BFGS: 490 15:59:07 -228.443462 0.035351 BFGS: 491 15:59:08 -228.442992 0.072464 BFGS: 492 15:59:08 -228.443469 0.038727 BFGS: 493 15:59:09 -228.443471 0.039736 BFGS: 494 15:59:09 -228.443508 0.063607 BFGS: 495 15:59:10 -228.449951 0.066369 BFGS: 496 15:59:10 -228.439941 0.082102 BFGS: 497 15:59:11 -228.450102 0.044111 BFGS: 498 15:59:11 -228.450147 0.023017 BFGS: 499 15:59:12 -228.450181 0.028179 BFGS: 500 15:59:13 -228.450198 0.037883 BFGS: 501 15:59:13 -228.450208 0.043810 BFGS: 502 15:59:14 -228.450238 0.057423 BFGS: 503 15:59:14 -228.450290 0.074298 BFGS: 504 15:59:15 -228.445666 0.096807 BFGS: 505 15:59:16 -228.447576 0.122853 BFGS: 506 15:59:16 -228.447890 0.119964 BFGS: 507 15:59:17 -228.452028 0.061582 BFGS: 508 15:59:17 -228.452247 0.011364 BFGS: 509 15:59:18 -228.455293 0.009564 BFGS: 510 15:59:19 -228.455277 0.009603 BFGS: 511 15:59:19 -228.455290 0.002984 BFGS: 512 15:59:20 -228.455292 0.000820 BFGS: 513 15:59:21 -228.455291 0.000647 BFGS: 514 15:59:21 -228.455290 0.000483 BFGS: 515 15:59:22 -228.455289 0.000471 BFGS: 516 15:59:23 -228.455289 0.000465 BFGS: 517 15:59:23 -228.455289 0.000463 BFGS: 518 15:59:24 -228.455289 0.000463 BFGS: 519 15:59:24 -228.455290 0.000464 BFGS: 520 15:59:25 -228.455290 0.000465 BFGS: 521 15:59:25 -228.455290 0.000467 BFGS: 522 15:59:26 -228.455290 0.000471 BFGS: 523 15:59:26 -228.455290 0.000483 BFGS: 524 15:59:27 -228.455290 0.000488 BFGS: 525 15:59:27 -228.455290 0.000500 BFGS: 526 15:59:28 -228.455290 0.000515 BFGS: 527 15:59:28 -228.455290 0.000542 BFGS: 528 15:59:29 -228.455290 0.000582 BFGS: 529 15:59:29 -228.455290 0.000646 BFGS: 530 15:59:30 -228.455290 0.000744 BFGS: 531 15:59:31 -228.455290 0.000890 BFGS: 532 15:59:32 -228.455290 0.001079 BFGS: 533 15:59:32 -228.455290 0.001246 BFGS: 534 15:59:33 -228.455290 0.001190 BFGS: 535 15:59:33 -228.455288 0.000732 BFGS: 536 15:59:34 -228.455287 0.000209 BFGS: 537 15:59:35 -228.455287 0.000024 BFGS: 538 15:59:36 -228.455287 0.000003 BFGS: 539 15:59:36 -228.455287 0.000000 BFGS: 540 15:59:37 -228.455287 0.000000 BFGS: 541 15:59:37 -228.455287 0.000000 BFGS: 542 15:59:38 -228.455287 0.000000 BFGS: 543 15:59:38 -228.455287 0.000000 Minimization converged after 543 steps. Maximum force component: 6.631565431395254e-09 eV/Angstrom Maximum stress component: 1.9429905781800564e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.48116889 0.60862383 0.28914957] [0.01883111 0.39137617 0.78914957] [0.51883111 0.10862383 0.21085043] [0.98116889 0.89137617 0.71085043] [0.95996055 0.48994726 0.33252132] [0.54003945 0.51005274 0.83252132] [0.04003945 0.98994726 0.16747868] [0.45996055 0.01005274 0.66747868] [0.60240421 0.7900601 0.5816132 ] [0.89759579 0.2099399 0.0816132 ] [0.39759579 0.2900601 0.9183868 ] [0.10240421 0.7099399 0.4183868 ] [0.9103165 0.68854596 0.66916699] [0.5896835 0.31145404 0.16916699] [0.0896835 0.18854596 0.83083301] [0.4103165 0.81145404 0.33083301] [0.46881902 0.5387898 0.58151945] [0.03118098 0.4612102 0.08151945] [0.53118098 0.0387898 0.91848055] [0.96881902 0.9612102 0.41848055] [0.321156 0.30730952 0.54607819] [0.178844 0.69269048 0.04607819] [0.678844 0.80730952 0.95392181] [0.821156 0.19269048 0.45392181] [0.50605655 0.49038197 0.45555145] [0.99394345 0.50961803 0.95555145] [0.49394345 0.99038197 0.04444855] [0.00605655 0.00961803 0.54444855] [0.63928565 0.2456782 0.67759633] [0.86071435 0.7543218 0.17759633] [0.36071435 0.7456782 0.82240367] [0.13928565 0.2543218 0.32240367] [0.7682667 0.3811524 0.68955032] [0.7317333 0.6188476 0.18955032] [0.2317333 0.8811524 0.81044968] [0.2682667 0.1188476 0.31044968] [0.74034013 0.13941349 0.73816175] [0.75965987 0.86058651 0.23816175] [0.25965987 0.63941349 0.76183825] [0.24034013 0.36058651 0.26183825] [0.3804785 0.20886095 0.58586462] [0.1195215 0.79113905 0.08586462] [0.6195215 0.70886095 0.91413538] [0.8804785 0.29113905 0.41413538] [0.78243088 0.57613294 0.36531587] [0.71756912 0.42386706 0.86531587] [0.21756912 0.07613294 0.13468413] [0.28243088 0.92386706 0.63468413] [0.27119155 0.48710554 0.52302608] [0.22880845 0.51289446 0.02302608] [0.72880845 0.98710554 0.97697392] [0.77119155 0.01289446 0.47697392] [0.79913389 0.69082933 0.58912713] [0.70086611 0.30917067 0.08912713] [0.20086611 0.19082933 0.91087287] [0.29913389 0.80917067 0.41087287]] cellpar = Cell([2.845477147458862, 9.141357935069781, 13.335351691396225]) forces = [[-2.70102090e-09 -2.95924613e-09 4.77962794e-09] [ 2.70102090e-09 2.95924613e-09 4.77962794e-09] [ 2.70102090e-09 -2.95924613e-09 -4.77962794e-09] [-2.70102090e-09 2.95924613e-09 -4.77962794e-09] [ 1.61227563e-09 -2.83424635e-09 6.80109420e-10] [-1.61227563e-09 2.83424635e-09 6.80109420e-10] [-1.61227563e-09 -2.83424635e-09 -6.80109420e-10] [ 1.61227563e-09 2.83424635e-09 -6.80109420e-10] [-1.20985652e-09 2.33091967e-09 2.95645134e-10] [ 1.20985652e-09 -2.33091967e-09 2.95645134e-10] [ 1.20985652e-09 2.33091967e-09 -2.95645134e-10] [-1.20985652e-09 -2.33091967e-09 -2.95645134e-10] [-1.58341125e-09 3.94097681e-10 9.18847857e-10] [ 1.58341125e-09 -3.94097681e-10 9.18847857e-10] [ 1.58341125e-09 3.94097681e-10 -9.18847857e-10] [-1.58341125e-09 -3.94097681e-10 -9.18847857e-10] [-6.64294759e-10 -1.33307734e-09 3.11238999e-09] [ 6.64294759e-10 1.33307734e-09 3.11238999e-09] [ 6.64294759e-10 -1.33307734e-09 -3.11238999e-09] [-6.64294759e-10 1.33307734e-09 -3.11238999e-09] [ 3.82870213e-10 3.05387017e-09 2.73883639e-10] [-3.82870213e-10 -3.05387017e-09 2.73883639e-10] [-3.82870213e-10 3.05387017e-09 -2.73883639e-10] [ 3.82870213e-10 -3.05387017e-09 -2.73883639e-10] [ 1.50781181e-09 7.35876767e-10 -3.15427147e-09] [-1.50781181e-09 -7.35876767e-10 -3.15427147e-09] [-1.50781181e-09 7.35876767e-10 3.15427147e-09] [ 1.50781181e-09 -7.35876767e-10 3.15427147e-09] [-3.10195281e-09 -6.63156543e-09 -5.35400027e-09] [ 3.10195281e-09 6.63156543e-09 -5.35400027e-09] [ 3.10195281e-09 -6.63156543e-09 5.35400027e-09] [-3.10195281e-09 6.63156543e-09 5.35400027e-09] [-7.74730920e-10 4.52652439e-09 -9.28909552e-10] [ 7.74730920e-10 -4.52652439e-09 -9.28909552e-10] [ 7.74730920e-10 4.52652439e-09 9.28909552e-10] [-7.74730920e-10 -4.52652439e-09 9.28909552e-10] [-1.56175924e-09 -2.81172511e-09 6.95794569e-10] [ 1.56175924e-09 2.81172511e-09 6.95794569e-10] [ 1.56175924e-09 -2.81172511e-09 -6.95794569e-10] [-1.56175924e-09 2.81172511e-09 -6.95794569e-10] [-1.02840760e-10 1.21968825e-09 -1.59072106e-09] [ 1.02840760e-10 -1.21968825e-09 -1.59072106e-09] [ 1.02840760e-10 1.21968825e-09 1.59072106e-09] [-1.02840760e-10 -1.21968825e-09 1.59072106e-09] [-3.73337689e-09 -1.06696437e-09 6.81771661e-11] [ 3.73337689e-09 1.06696437e-09 6.81771661e-11] [ 3.73337689e-09 -1.06696437e-09 -6.81771661e-11] [-3.73337689e-09 1.06696437e-09 -6.81771661e-11] [-7.40777428e-10 -5.72858142e-09 -1.29076165e-09] [ 7.40777428e-10 5.72858142e-09 -1.29076165e-09] [ 7.40777428e-10 -5.72858142e-09 1.29076165e-09] [-7.40777428e-10 5.72858142e-09 1.29076165e-09] [ 2.47466637e-09 -8.69981372e-10 -4.52898809e-09] [-2.47466637e-09 8.69981372e-10 -4.52898809e-09] [-2.47466637e-09 -8.69981372e-10 4.52898809e-09] [ 2.47466637e-09 8.69981372e-10 4.52898809e-09]] stress = [-1.00870374e-10 -8.19136288e-11 -1.94299058e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.034746471105511 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0