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 14:05:23 -163.114093 22.5757 BFGS: 1 14:05:23 -176.567249 24.4181 BFGS: 2 14:05:23 -185.169961 13.0772 BFGS: 3 14:05:23 -189.841100 9.0388 BFGS: 4 14:05:23 -193.574151 9.0859 BFGS: 5 14:05:23 -197.314878 9.3791 BFGS: 6 14:05:23 -200.782703 10.0094 BFGS: 7 14:05:23 -203.853642 10.9599 BFGS: 8 14:05:24 -206.466091 9.8669 BFGS: 9 14:05:24 -208.530278 8.5554 BFGS: 10 14:05:24 -210.302881 5.1101 BFGS: 11 14:05:24 -211.670845 4.6697 BFGS: 12 14:05:24 -213.359047 4.6237 BFGS: 13 14:05:24 -212.870398 7.3034 BFGS: 14 14:05:24 -214.024012 5.4069 BFGS: 15 14:05:24 -213.890777 6.2891 BFGS: 16 14:05:25 -215.096323 3.2172 BFGS: 17 14:05:25 -214.631780 6.2831 BFGS: 18 14:05:25 -215.720237 2.5681 BFGS: 19 14:05:25 -215.920056 1.4818 BFGS: 20 14:05:25 -216.258602 2.0597 BFGS: 21 14:05:25 -216.736153 2.6180 BFGS: 22 14:05:25 -217.143554 2.6630 BFGS: 23 14:05:25 -217.397811 1.8598 BFGS: 24 14:05:25 -217.668468 1.4597 BFGS: 25 14:05:26 -217.845414 0.8230 BFGS: 26 14:05:26 -218.004093 0.7393 BFGS: 27 14:05:26 -218.049371 0.7668 BFGS: 28 14:05:26 -218.134672 0.9651 BFGS: 29 14:05:26 -218.243531 0.7519 BFGS: 30 14:05:26 -218.338788 0.8632 BFGS: 31 14:05:27 -218.450451 0.9438 BFGS: 32 14:05:27 -218.544252 1.3154 BFGS: 33 14:05:27 -218.658418 2.1632 BFGS: 34 14:05:27 -218.763775 1.7822 BFGS: 35 14:05:27 -218.829824 8.3358 BFGS: 36 14:05:27 -218.919108 3.8575 BFGS: 37 14:05:28 -219.166494 2.3257 BFGS: 38 14:05:28 -219.272858 2.0461 BFGS: 39 14:05:28 -219.364970 1.5117 BFGS: 40 14:05:28 -219.454872 0.8574 BFGS: 41 14:05:28 -219.536049 0.8789 BFGS: 42 14:05:28 -219.608900 0.8220 BFGS: 43 14:05:29 -219.679733 0.7238 BFGS: 44 14:05:29 -219.743920 0.6687 BFGS: 45 14:05:29 -219.804349 0.7795 BFGS: 46 14:05:29 -219.860407 0.8765 BFGS: 47 14:05:30 -219.908442 0.9251 BFGS: 48 14:05:30 -219.955978 0.9402 BFGS: 49 14:05:30 -220.003195 0.9252 BFGS: 50 14:05:30 -220.052810 0.8855 BFGS: 51 14:05:31 -220.099684 0.8290 BFGS: 52 14:05:31 -220.155910 0.7520 BFGS: 53 14:05:31 -220.221733 0.6711 BFGS: 54 14:05:31 -220.268654 0.5786 BFGS: 55 14:05:32 -220.313912 0.4892 BFGS: 56 14:05:32 -220.360040 0.4231 BFGS: 57 14:05:33 -220.403800 0.3925 BFGS: 58 14:05:33 -220.457047 0.3578 BFGS: 59 14:05:33 -220.498926 0.3466 BFGS: 60 14:05:34 -220.543291 0.3456 BFGS: 61 14:05:34 -220.592807 0.3460 BFGS: 62 14:05:34 -220.635015 0.3463 BFGS: 63 14:05:34 -220.673236 0.3476 BFGS: 64 14:05:35 -220.712996 0.3495 BFGS: 65 14:05:35 -220.750450 0.3516 BFGS: 66 14:05:35 -220.789548 0.3543 BFGS: 67 14:05:36 -220.823783 0.3570 BFGS: 68 14:05:36 -220.857071 0.3600 BFGS: 69 14:05:37 -220.901440 0.3786 BFGS: 70 14:05:37 -220.932876 0.3696 BFGS: 71 14:05:37 -220.964140 0.3756 BFGS: 72 14:05:38 -220.996080 0.3742 BFGS: 73 14:05:38 -221.028119 0.3768 BFGS: 74 14:05:38 -221.068382 0.3799 BFGS: 75 14:05:38 -221.097982 0.3819 BFGS: 76 14:05:39 -221.126808 0.3846 BFGS: 77 14:05:39 -221.155994 0.3858 BFGS: 78 14:05:39 -221.189206 0.3882 BFGS: 79 14:05:40 -221.218141 0.3885 BFGS: 80 14:05:40 -221.248191 0.3907 BFGS: 81 14:05:40 -221.287222 0.3912 BFGS: 82 14:05:41 -221.319883 0.3937 BFGS: 83 14:05:41 -221.355920 0.3938 BFGS: 84 14:05:42 -221.383013 0.3943 BFGS: 85 14:05:43 -221.425203 0.3944 BFGS: 86 14:05:43 -221.467300 0.3962 BFGS: 87 14:05:44 -221.503191 0.3949 BFGS: 88 14:05:45 -221.543691 0.3965 BFGS: 89 14:05:46 -221.573982 0.3946 BFGS: 90 14:05:46 -221.600965 0.3937 BFGS: 91 14:05:47 -221.633730 0.3919 BFGS: 92 14:05:47 -221.681448 0.3990 BFGS: 93 14:05:48 -221.709221 0.4028 BFGS: 94 14:05:48 -221.738892 0.4148 BFGS: 95 14:05:49 -221.766879 0.4168 BFGS: 96 14:05:49 -221.795322 0.4309 BFGS: 97 14:05:50 -221.827291 0.4297 BFGS: 98 14:05:50 -221.855953 0.4416 BFGS: 99 14:05:51 -221.893158 0.4441 BFGS: 100 14:05:51 -221.919033 0.4538 BFGS: 101 14:05:52 -221.950337 0.4575 BFGS: 102 14:05:52 -221.986052 0.4700 BFGS: 103 14:05:53 -222.022405 0.4701 BFGS: 104 14:05:54 -222.052576 0.4794 BFGS: 105 14:05:54 -222.087267 0.4808 BFGS: 106 14:05:55 -222.117940 0.4888 BFGS: 107 14:05:56 -222.157346 0.4776 BFGS: 108 14:05:56 -222.204101 0.6157 BFGS: 109 14:05:57 -222.243959 0.6031 BFGS: 110 14:05:57 -222.282404 0.6105 BFGS: 111 14:05:58 -222.339819 0.5993 BFGS: 112 14:05:59 -222.389498 0.6201 BFGS: 113 14:05:59 -222.428087 0.6749 BFGS: 114 14:06:00 -222.465135 0.7262 BFGS: 115 14:06:01 -222.502612 0.7755 BFGS: 116 14:06:01 -222.525288 0.8281 BFGS: 117 14:06:02 -222.560766 0.8813 BFGS: 118 14:06:02 -222.605915 0.9227 BFGS: 119 14:06:03 -222.640319 0.9717 BFGS: 120 14:06:03 -222.674570 0.9817 BFGS: 121 14:06:03 -222.708214 1.0040 BFGS: 122 14:06:04 -222.747300 0.9836 BFGS: 123 14:06:04 -222.785473 0.9746 BFGS: 124 14:06:05 -222.822800 0.9360 BFGS: 125 14:06:05 -222.864338 0.9067 BFGS: 126 14:06:06 -222.902640 0.8687 BFGS: 127 14:06:06 -222.935559 0.8361 BFGS: 128 14:06:06 -222.967381 0.8012 BFGS: 129 14:06:07 -223.000887 0.7696 BFGS: 130 14:06:07 -223.044321 0.7412 BFGS: 131 14:06:07 -223.077641 0.7191 BFGS: 132 14:06:08 -223.111568 0.6948 BFGS: 133 14:06:08 -223.144758 0.6765 BFGS: 134 14:06:09 -223.181846 0.6602 BFGS: 135 14:06:09 -223.214800 0.6491 BFGS: 136 14:06:10 -223.253138 0.6405 BFGS: 137 14:06:10 -223.285639 0.6331 BFGS: 138 14:06:11 -223.326446 0.6335 BFGS: 139 14:06:12 -223.361536 0.6353 BFGS: 140 14:06:12 -223.400255 0.6416 BFGS: 141 14:06:13 -223.437120 0.6534 BFGS: 142 14:06:14 -223.473764 0.6657 BFGS: 143 14:06:14 -223.504393 0.6858 BFGS: 144 14:06:15 -223.552978 0.7108 BFGS: 145 14:06:16 -223.616680 0.7318 BFGS: 146 14:06:16 -223.647831 0.7534 BFGS: 147 14:06:16 -223.686162 0.7963 BFGS: 148 14:06:17 -223.715927 0.8360 BFGS: 149 14:06:17 -223.743936 0.9465 BFGS: 150 14:06:18 -223.777046 1.0114 BFGS: 151 14:06:18 -223.800842 1.0277 BFGS: 152 14:06:19 -223.838114 1.0838 BFGS: 153 14:06:19 -223.869210 1.1059 BFGS: 154 14:06:19 -223.913691 1.1538 BFGS: 155 14:06:20 -223.939588 1.1705 BFGS: 156 14:06:21 -223.977692 1.2182 BFGS: 157 14:06:21 -224.004625 1.2383 BFGS: 158 14:06:22 -224.035601 1.2748 BFGS: 159 14:06:22 -224.063883 1.2949 BFGS: 160 14:06:23 -224.112696 1.3193 BFGS: 161 14:06:23 -224.141509 1.3240 BFGS: 162 14:06:24 -224.170865 1.3397 BFGS: 163 14:06:25 -224.202104 1.3444 BFGS: 164 14:06:25 -224.321821 1.3468 BFGS: 165 14:06:26 -224.357024 1.3323 BFGS: 166 14:06:26 -224.390244 1.3258 BFGS: 167 14:06:27 -224.339433 1.2850 BFGS: 168 14:06:27 -224.384778 1.2838 BFGS: 169 14:06:28 -224.448699 1.1939 BFGS: 170 14:06:28 -224.507548 1.0963 BFGS: 171 14:06:29 -224.552465 1.0263 BFGS: 172 14:06:29 -224.590469 1.0195 BFGS: 173 14:06:29 -224.624600 1.0074 BFGS: 174 14:06:30 -224.660786 0.9932 BFGS: 175 14:06:31 -224.705856 0.9730 BFGS: 176 14:06:31 -224.752380 0.9506 BFGS: 177 14:06:32 -224.786760 0.9235 BFGS: 178 14:06:32 -224.923723 0.9087 BFGS: 179 14:06:33 -224.959310 0.8794 BFGS: 180 14:06:33 -224.992149 0.8384 BFGS: 181 14:06:34 -225.034468 0.7866 BFGS: 182 14:06:35 -225.067257 0.7242 BFGS: 183 14:06:35 -225.099916 0.6518 BFGS: 184 14:06:36 -225.129341 0.5692 BFGS: 185 14:06:36 -225.177739 0.4784 BFGS: 186 14:06:37 -225.207662 0.4147 BFGS: 187 14:06:38 -225.239780 0.3894 BFGS: 188 14:06:38 -225.272299 0.3930 BFGS: 189 14:06:39 -225.305551 0.3991 BFGS: 190 14:06:39 -225.349095 0.4312 BFGS: 191 14:06:40 -225.384925 0.4741 BFGS: 192 14:06:40 -225.428143 0.5138 BFGS: 193 14:06:41 -225.467376 0.5459 BFGS: 194 14:06:41 -225.508539 0.5710 BFGS: 195 14:06:42 -225.560817 0.6540 BFGS: 196 14:06:42 -225.620127 0.7345 BFGS: 197 14:06:42 -225.664129 0.8033 BFGS: 198 14:06:43 -225.718966 0.8646 BFGS: 199 14:06:43 -225.777394 0.9050 BFGS: 200 14:06:44 -225.824118 0.9397 BFGS: 201 14:06:44 -225.870854 0.9597 BFGS: 202 14:06:45 -225.926443 0.9709 BFGS: 203 14:06:46 -225.972454 0.9711 BFGS: 204 14:06:46 -226.035267 0.9617 BFGS: 205 14:06:47 -226.091234 0.9472 BFGS: 206 14:06:48 -226.134684 0.9245 BFGS: 207 14:06:48 -226.177116 0.8946 BFGS: 208 14:06:49 -226.228055 0.8583 BFGS: 209 14:06:49 -226.266538 0.8312 BFGS: 210 14:06:50 -226.315283 0.8461 BFGS: 211 14:06:50 -226.359997 0.8540 BFGS: 212 14:06:51 -226.396265 0.8636 BFGS: 213 14:06:51 -226.466065 0.8672 BFGS: 214 14:06:52 -226.503411 0.8769 BFGS: 215 14:06:52 -226.539136 0.8738 BFGS: 216 14:06:53 -226.566117 0.8838 BFGS: 217 14:06:54 -226.622766 0.8598 BFGS: 218 14:06:54 -226.666806 0.8410 BFGS: 219 14:06:55 -226.720805 0.8280 BFGS: 220 14:06:55 -226.754608 0.8004 BFGS: 221 14:06:56 -226.791792 0.7773 BFGS: 222 14:06:56 -226.824358 0.7518 BFGS: 223 14:06:57 -226.858091 0.7283 BFGS: 224 14:06:58 -226.890376 0.7058 BFGS: 225 14:06:59 -226.917954 0.6827 BFGS: 226 14:06:59 -226.974120 0.6601 BFGS: 227 14:07:00 -227.016453 0.6394 BFGS: 228 14:07:01 -227.057253 0.6167 BFGS: 229 14:07:01 -227.084165 0.5930 BFGS: 230 14:07:02 -227.111143 0.6044 BFGS: 231 14:07:02 -227.152889 0.6302 BFGS: 232 14:07:03 -227.180111 0.6485 BFGS: 233 14:07:04 -227.224523 0.6699 BFGS: 234 14:07:04 -227.280744 0.6738 BFGS: 235 14:07:04 -227.291582 0.6902 BFGS: 236 14:07:05 -227.346936 0.6966 BFGS: 237 14:07:05 -227.400970 0.7471 BFGS: 238 14:07:06 -227.439154 0.6360 BFGS: 239 14:07:07 -227.469163 0.6590 BFGS: 240 14:07:07 -227.508251 0.7988 BFGS: 241 14:07:08 -227.564648 0.5076 BFGS: 242 14:07:08 -227.572204 0.4768 BFGS: 243 14:07:09 -227.601545 0.4578 BFGS: 244 14:07:09 -227.609407 0.5098 BFGS: 245 14:07:10 -227.638019 0.6769 BFGS: 246 14:07:10 -227.649102 0.7259 BFGS: 247 14:07:11 -227.666732 0.7094 BFGS: 248 14:07:11 -227.682727 0.6430 BFGS: 249 14:07:11 -227.689719 0.5468 BFGS: 250 14:07:12 -227.701289 0.4084 BFGS: 251 14:07:12 -227.732167 0.2404 BFGS: 252 14:07:13 -227.763487 0.2101 BFGS: 253 14:07:13 -227.781499 0.2690 BFGS: 254 14:07:14 -227.779942 0.3105 BFGS: 255 14:07:14 -227.787222 0.3032 BFGS: 256 14:07:15 -227.786531 0.2083 BFGS: 257 14:07:15 -227.811272 0.1388 BFGS: 258 14:07:16 -227.829790 0.2556 BFGS: 259 14:07:17 -227.847459 0.2455 BFGS: 260 14:07:17 -227.864303 0.1964 BFGS: 261 14:07:18 -227.877805 0.2365 BFGS: 262 14:07:18 -227.880518 0.2925 BFGS: 263 14:07:19 -227.881244 0.3324 BFGS: 264 14:07:19 -227.889423 0.3499 BFGS: 265 14:07:20 -227.902296 0.3543 BFGS: 266 14:07:20 -227.909857 0.3531 BFGS: 267 14:07:21 -227.921936 0.3477 BFGS: 268 14:07:22 -227.927959 0.3330 BFGS: 269 14:07:22 -227.934191 0.3219 BFGS: 270 14:07:23 -227.944402 0.3416 BFGS: 271 14:07:23 -227.945919 0.3576 BFGS: 272 14:07:24 -227.935627 0.3675 BFGS: 273 14:07:25 -227.941862 0.3732 BFGS: 274 14:07:25 -227.956449 0.3722 BFGS: 275 14:07:25 -227.964871 0.3636 BFGS: 276 14:07:26 -227.963870 0.3482 BFGS: 277 14:07:27 -227.972617 0.3188 BFGS: 278 14:07:27 -227.981601 0.2822 BFGS: 279 14:07:28 -227.991936 0.3062 BFGS: 280 14:07:28 -228.002916 0.3542 BFGS: 281 14:07:29 -228.007847 0.3827 BFGS: 282 14:07:29 -228.020056 0.3984 BFGS: 283 14:07:29 -227.928634 0.3968 BFGS: 284 14:07:29 -227.941578 0.3961 BFGS: 285 14:07:30 -227.955592 0.3727 BFGS: 286 14:07:30 -227.966587 0.3589 BFGS: 287 14:07:30 -227.977823 0.3313 BFGS: 288 14:07:30 -228.002394 0.3518 BFGS: 289 14:07:30 -228.002648 0.3591 BFGS: 290 14:07:30 -228.016214 0.3550 BFGS: 291 14:07:31 -228.029246 0.3393 BFGS: 292 14:07:32 -228.037375 0.3096 BFGS: 293 14:07:32 -228.045914 0.2626 BFGS: 294 14:07:33 -228.041705 0.2502 BFGS: 295 14:07:33 -228.053930 0.2951 BFGS: 296 14:07:34 -228.063498 0.3433 BFGS: 297 14:07:35 -228.072466 0.3691 BFGS: 298 14:07:35 -228.089537 0.3847 BFGS: 299 14:07:36 -228.097093 0.3739 BFGS: 300 14:07:36 -228.110898 0.4371 BFGS: 301 14:07:37 -228.115014 0.3793 BFGS: 302 14:07:38 -228.145608 0.3186 BFGS: 303 14:07:38 -228.171756 0.2621 BFGS: 304 14:07:39 -228.174497 0.2406 BFGS: 305 14:07:40 -228.184586 0.1953 BFGS: 306 14:07:40 -228.212150 0.1465 BFGS: 307 14:07:40 -228.212519 0.1514 BFGS: 308 14:07:40 -228.221126 0.1412 BFGS: 309 14:07:40 -228.226926 0.2279 BFGS: 310 14:07:40 -228.242435 0.3381 BFGS: 311 14:07:41 -228.243392 0.4375 BFGS: 312 14:07:41 -228.253173 0.5293 BFGS: 313 14:07:41 -228.260027 0.6082 BFGS: 314 14:07:41 -228.267303 0.6575 BFGS: 315 14:07:41 -228.262062 0.6698 BFGS: 316 14:07:41 -228.262684 0.6530 BFGS: 317 14:07:42 -228.279455 0.5983 BFGS: 318 14:07:42 -228.278671 0.5159 BFGS: 319 14:07:42 -228.284308 0.4132 BFGS: 320 14:07:42 -228.298090 0.2493 BFGS: 321 14:07:42 -228.301130 0.1776 BFGS: 322 14:07:43 -228.308066 0.1662 BFGS: 323 14:07:43 -228.314018 0.2032 BFGS: 324 14:07:43 -228.318054 0.1749 BFGS: 325 14:07:44 -228.333378 0.1515 BFGS: 326 14:07:45 -228.347520 0.1334 BFGS: 327 14:07:45 -228.342903 0.1749 BFGS: 328 14:07:46 -228.345619 0.1794 BFGS: 329 14:07:46 -228.344218 0.1763 BFGS: 330 14:07:47 -228.347456 0.1770 BFGS: 331 14:07:47 -228.342312 0.1306 BFGS: 332 14:07:48 -228.350664 0.1174 BFGS: 333 14:07:49 -228.347250 0.1423 BFGS: 334 14:07:49 -228.367963 0.1222 BFGS: 335 14:07:50 -228.369745 0.1313 BFGS: 336 14:07:50 -228.370995 0.1433 BFGS: 337 14:07:50 -228.379249 0.1392 BFGS: 338 14:07:51 -228.390807 0.1440 BFGS: 339 14:07:51 -228.392034 0.1408 BFGS: 340 14:07:52 -228.393846 0.1385 BFGS: 341 14:07:53 -228.396052 0.1168 BFGS: 342 14:07:53 -228.391703 0.1029 BFGS: 343 14:07:54 -228.401320 0.1172 BFGS: 344 14:07:54 -228.400212 0.1396 BFGS: 345 14:07:54 -228.402057 0.1548 BFGS: 346 14:07:55 -228.404087 0.1437 BFGS: 347 14:07:56 -228.400335 0.1318 BFGS: 348 14:07:57 -228.404952 0.1531 BFGS: 349 14:07:57 -228.406236 0.1388 BFGS: 350 14:07:58 -228.407933 0.1099 BFGS: 351 14:07:58 -228.404491 0.0828 BFGS: 352 14:07:59 -228.405797 0.0763 BFGS: 353 14:08:00 -228.406729 0.0888 BFGS: 354 14:08:00 -228.408021 0.1066 BFGS: 355 14:08:01 -228.415399 0.1082 BFGS: 356 14:08:02 -228.416867 0.1003 BFGS: 357 14:08:03 -228.417718 0.0811 BFGS: 358 14:08:03 -228.416872 0.0813 BFGS: 359 14:08:04 -228.411571 0.0823 BFGS: 360 14:08:04 -228.412534 0.0831 BFGS: 361 14:08:05 -228.408151 0.0875 BFGS: 362 14:08:06 -228.408945 0.0844 BFGS: 363 14:08:06 -228.409452 0.0775 BFGS: 364 14:08:07 -228.409783 0.0692 BFGS: 365 14:08:08 -228.410088 0.0603 BFGS: 366 14:08:09 -228.417349 0.0574 BFGS: 367 14:08:09 -228.413623 0.0549 BFGS: 368 14:08:10 -228.417751 0.0547 BFGS: 369 14:08:10 -228.418054 0.0693 BFGS: 370 14:08:11 -228.411395 0.0632 BFGS: 371 14:08:12 -228.411802 0.0579 BFGS: 372 14:08:12 -228.412158 0.0537 BFGS: 373 14:08:13 -228.408803 0.0817 BFGS: 374 14:08:13 -228.412927 0.0726 BFGS: 375 14:08:14 -228.413121 0.0627 BFGS: 376 14:08:14 -228.413321 0.0559 BFGS: 377 14:08:15 -228.413502 0.0619 BFGS: 378 14:08:15 -228.409774 0.0652 BFGS: 379 14:08:16 -228.410531 0.0629 BFGS: 380 14:08:16 -228.410847 0.0611 BFGS: 381 14:08:17 -228.414976 0.0511 BFGS: 382 14:08:18 -228.415116 0.0453 BFGS: 383 14:08:18 -228.415251 0.0396 BFGS: 384 14:08:19 -228.420142 0.0319 BFGS: 385 14:08:19 -228.404372 0.0416 BFGS: 386 14:08:20 -228.404484 0.0492 BFGS: 387 14:08:20 -228.408546 0.0426 BFGS: 388 14:08:21 -228.404618 0.0439 BFGS: 389 14:08:22 -228.404675 0.0420 BFGS: 390 14:08:22 -228.404858 0.0350 BFGS: 391 14:08:23 -228.404930 0.0331 BFGS: 392 14:08:23 -228.405007 0.0338 BFGS: 393 14:08:24 -228.408993 0.0364 BFGS: 394 14:08:25 -228.409029 0.0347 BFGS: 395 14:08:25 -228.405173 0.0417 BFGS: 396 14:08:25 -228.405221 0.0407 BFGS: 397 14:08:26 -228.405281 0.0333 BFGS: 398 14:08:27 -228.405299 0.0286 BFGS: 399 14:08:27 -228.409272 0.0273 BFGS: 400 14:08:28 -228.405320 0.0296 BFGS: 401 14:08:29 -228.405331 0.0294 BFGS: 402 14:08:29 -228.405370 0.0294 BFGS: 403 14:08:30 -228.405410 0.0312 BFGS: 404 14:08:30 -228.405527 0.0339 BFGS: 405 14:08:31 -228.405655 0.0329 BFGS: 406 14:08:32 -228.409725 0.0356 BFGS: 407 14:08:33 -228.405807 0.0372 BFGS: 408 14:08:33 -228.405821 0.0369 BFGS: 409 14:08:34 -228.405851 0.0365 BFGS: 410 14:08:34 -228.405875 0.0368 BFGS: 411 14:08:35 -228.405962 0.0368 BFGS: 412 14:08:35 -228.406004 0.0373 BFGS: 413 14:08:36 -228.411185 0.0375 BFGS: 414 14:08:37 -228.422507 0.0443 BFGS: 415 14:08:37 -228.422641 0.0395 BFGS: 416 14:08:38 -228.422686 0.0406 BFGS: 417 14:08:39 -228.422725 0.0408 BFGS: 418 14:08:39 -228.422754 0.0411 BFGS: 419 14:08:40 -228.422782 0.0419 BFGS: 420 14:08:40 -228.422807 0.0424 BFGS: 421 14:08:41 -228.422835 0.0429 BFGS: 422 14:08:42 -228.422868 0.0427 BFGS: 423 14:08:42 -228.422903 0.0418 BFGS: 424 14:08:43 -228.422947 0.0402 BFGS: 425 14:08:44 -228.422988 0.0381 BFGS: 426 14:08:44 -228.423008 0.0368 BFGS: 427 14:08:45 -228.423017 0.0365 BFGS: 428 14:08:45 -228.423023 0.0366 BFGS: 429 14:08:46 -228.423032 0.0370 BFGS: 430 14:08:46 -228.421354 0.0358 BFGS: 431 14:08:47 -228.421369 0.0366 BFGS: 432 14:08:47 -228.421402 0.0359 BFGS: 433 14:08:48 -228.421441 0.0333 BFGS: 434 14:08:49 -228.421452 0.0335 BFGS: 435 14:08:49 -228.421528 0.0363 BFGS: 436 14:08:50 -228.421608 0.0392 BFGS: 437 14:08:50 -228.421656 0.0415 BFGS: 438 14:08:51 -228.421655 0.0413 BFGS: 439 14:08:51 -228.421664 0.0412 BFGS: 440 14:08:52 -228.421676 0.0415 BFGS: 441 14:08:53 -228.421696 0.0424 BFGS: 442 14:08:54 -228.421748 0.0442 BFGS: 443 14:08:54 -228.421856 0.0454 BFGS: 444 14:08:55 -228.415677 0.0422 BFGS: 445 14:08:55 -228.432778 0.0295 BFGS: 446 14:08:56 -228.432864 0.0307 BFGS: 447 14:08:56 -228.432896 0.0273 BFGS: 448 14:08:57 -228.432905 0.0271 BFGS: 449 14:08:58 -228.432913 0.0300 BFGS: 450 14:08:59 -228.432915 0.0303 BFGS: 451 14:08:59 -228.432915 0.0305 BFGS: 452 14:09:00 -228.432917 0.0308 BFGS: 453 14:09:01 -228.432922 0.0310 BFGS: 454 14:09:02 -228.432941 0.0314 BFGS: 455 14:09:02 -228.432980 0.0317 BFGS: 456 14:09:03 -228.433082 0.0321 BFGS: 457 14:09:04 -228.433343 0.0347 BFGS: 458 14:09:04 -228.422137 0.0520 BFGS: 459 14:09:05 -228.431253 0.0704 BFGS: 460 14:09:06 -228.432360 0.0665 BFGS: 461 14:09:06 -228.446478 0.0501 BFGS: 462 14:09:07 -228.447220 0.0374 BFGS: 463 14:09:07 -228.447601 0.0171 BFGS: 464 14:09:08 -228.447631 0.0170 BFGS: 465 14:09:09 -228.447643 0.0167 BFGS: 466 14:09:09 -228.447649 0.0169 BFGS: 467 14:09:10 -228.447652 0.0171 BFGS: 468 14:09:10 -228.447654 0.0173 BFGS: 469 14:09:11 -228.447656 0.0175 BFGS: 470 14:09:12 -228.447656 0.0175 BFGS: 471 14:09:12 -228.447657 0.0176 BFGS: 472 14:09:13 -228.447657 0.0175 BFGS: 473 14:09:14 -228.447657 0.0175 BFGS: 474 14:09:15 -228.447657 0.0173 BFGS: 475 14:09:15 -228.447657 0.0171 BFGS: 476 14:09:16 -228.447661 0.0169 BFGS: 477 14:09:16 -228.441261 0.0165 BFGS: 478 14:09:17 -228.440100 0.0350 BFGS: 479 14:09:17 -228.441320 0.0257 BFGS: 480 14:09:18 -228.441359 0.0202 BFGS: 481 14:09:18 -228.442006 0.0244 BFGS: 482 14:09:19 -228.442403 0.0383 BFGS: 483 14:09:20 -228.442616 0.0303 BFGS: 484 14:09:21 -228.442764 0.0253 BFGS: 485 14:09:21 -228.442987 0.0254 BFGS: 486 14:09:22 -228.443230 0.0350 BFGS: 487 14:09:22 -228.443398 0.0310 BFGS: 488 14:09:22 -228.443437 0.0361 BFGS: 489 14:09:23 -228.443451 0.0329 BFGS: 490 14:09:24 -228.443462 0.0354 BFGS: 491 14:09:24 -228.442992 0.0725 BFGS: 492 14:09:25 -228.443469 0.0387 BFGS: 493 14:09:25 -228.443471 0.0397 BFGS: 494 14:09:26 -228.443508 0.0636 BFGS: 495 14:09:26 -228.449951 0.0664 BFGS: 496 14:09:27 -228.439941 0.0821 BFGS: 497 14:09:28 -228.450102 0.0441 BFGS: 498 14:09:28 -228.450147 0.0230 BFGS: 499 14:09:29 -228.450181 0.0282 BFGS: 500 14:09:29 -228.450198 0.0379 BFGS: 501 14:09:30 -228.450208 0.0438 BFGS: 502 14:09:31 -228.450238 0.0574 BFGS: 503 14:09:32 -228.450290 0.0743 BFGS: 504 14:09:32 -228.445666 0.0968 BFGS: 505 14:09:33 -228.447576 0.1229 BFGS: 506 14:09:33 -228.447890 0.1200 BFGS: 507 14:09:34 -228.452028 0.0616 BFGS: 508 14:09:35 -228.452247 0.0114 BFGS: 509 14:09:35 -228.455293 0.0096 BFGS: 510 14:09:35 -228.455277 0.0096 BFGS: 511 14:09:36 -228.455290 0.0030 BFGS: 512 14:09:37 -228.455292 0.0008 BFGS: 513 14:09:37 -228.455291 0.0006 BFGS: 514 14:09:38 -228.455290 0.0005 BFGS: 515 14:09:39 -228.455289 0.0005 BFGS: 516 14:09:39 -228.455289 0.0005 BFGS: 517 14:09:40 -228.455289 0.0005 BFGS: 518 14:09:40 -228.455289 0.0005 BFGS: 519 14:09:41 -228.455290 0.0005 BFGS: 520 14:09:41 -228.455290 0.0005 BFGS: 521 14:09:42 -228.455290 0.0005 BFGS: 522 14:09:42 -228.455290 0.0005 BFGS: 523 14:09:43 -228.455290 0.0005 BFGS: 524 14:09:44 -228.455290 0.0005 BFGS: 525 14:09:44 -228.455290 0.0005 BFGS: 526 14:09:45 -228.455290 0.0005 BFGS: 527 14:09:45 -228.455290 0.0005 BFGS: 528 14:09:46 -228.455290 0.0006 BFGS: 529 14:09:47 -228.455290 0.0006 BFGS: 530 14:09:47 -228.455290 0.0007 BFGS: 531 14:09:48 -228.455290 0.0009 BFGS: 532 14:09:48 -228.455290 0.0011 BFGS: 533 14:09:49 -228.455290 0.0012 BFGS: 534 14:09:50 -228.455290 0.0012 BFGS: 535 14:09:50 -228.455288 0.0007 BFGS: 536 14:09:51 -228.455287 0.0002 BFGS: 537 14:09:51 -228.455287 0.0000 BFGS: 538 14:09:52 -228.455287 0.0000 BFGS: 539 14:09:52 -228.455287 0.0000 BFGS: 540 14:09:53 -228.455287 0.0000 BFGS: 541 14:09:54 -228.455287 0.0000 BFGS: 542 14:09:54 -228.455287 0.0000 BFGS: 543 14:09:54 -228.455287 0.0000 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