element(s): ['C', 'F'] AFLOW prototype label: A11B7_mC72_12_5i3j_i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2852', '0.84895317', '1.7170766', '120.5003', '0.51935319', '0.39658822', '0.17132099', '0.26321749', '0.99818723', '0.19595687', '0.84857573', '0.13737437', '0.67595497', '0.069401017', '0.68512812', '0.45892857', '0.9331528', '0.3463488', '0.36448161', '0.76199066', '0.34758523', '0.29872341', '0.58503006', '0.84762637', '0.033506526', '0.016386161', '0.19886678', '0.39750945', '0.68163459', '0.19777263', '0.26878328', '0.66538217', '0.69787667', '0.065058162'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0.51935319 0. 0.39658822] [0.17132099 0. 0.26321749] [0.99818723 0. 0.19595687] [0.84857573 0. 0.13737437] [0.67595497 0. 0.06940102] [0.9331528 0.3463488 0.36448161] [0.76199066 0.34758523 0.29872341] [0.58503006 0.84762637 0.03350653] [0.68512812 0. 0.45892857] [0.01638616 0.19886678 0.39750945] [0.68163459 0.19777263 0.26878328] [0.66538217 0.69787667 0.06505816]] spacegroup = 12 cell = [[9.2852, 0, 0], [0, 7.8827, 0], [-8.0919590642428, 0, 13.737255987373]] ========================================= Step Time Energy fmax BFGS: 0 18:49:06 -430.881458 61.4577 BFGS: 1 18:49:06 -425.219723 36.5216 BFGS: 2 18:49:06 -430.685875 57.9569 BFGS: 3 18:49:06 -432.613595 39.7112 BFGS: 4 18:49:06 -437.773094 11.8319 BFGS: 5 18:49:06 -438.184618 18.6514 BFGS: 6 18:49:06 -437.642419 11.6841 BFGS: 7 18:49:07 -440.419837 10.0948 BFGS: 8 18:49:07 -441.715919 12.9020 BFGS: 9 18:49:07 -443.302463 5.8015 BFGS: 10 18:49:07 -444.009922 4.6554 BFGS: 11 18:49:07 -442.804951 20.1332 BFGS: 12 18:49:07 -444.255331 3.5256 BFGS: 13 18:49:07 -443.830467 4.9402 BFGS: 14 18:49:07 -444.563164 1.4623 BFGS: 15 18:49:07 -444.616702 0.9964 BFGS: 16 18:49:07 -444.668941 1.4780 BFGS: 17 18:49:07 -444.686850 1.3843 BFGS: 18 18:49:07 -444.705715 0.9131 BFGS: 19 18:49:07 -444.720556 0.4246 BFGS: 20 18:49:08 -444.722214 0.3828 BFGS: 21 18:49:08 -444.727116 0.3759 BFGS: 22 18:49:08 -444.699335 0.8270 BFGS: 23 18:49:08 -444.728886 0.3919 BFGS: 24 18:49:08 -444.731515 0.4055 BFGS: 25 18:49:08 -444.735265 0.3672 BFGS: 26 18:49:08 -444.737411 0.1963 BFGS: 27 18:49:08 -444.739698 0.4163 BFGS: 28 18:49:09 -444.742974 0.4095 BFGS: 29 18:49:09 -444.745403 0.3397 BFGS: 30 18:49:09 -444.751350 0.1776 BFGS: 31 18:49:09 -444.745746 0.4602 BFGS: 32 18:49:09 -444.755577 0.4150 BFGS: 33 18:49:09 -444.735004 0.6416 BFGS: 34 18:49:10 -444.753773 0.2044 BFGS: 35 18:49:10 -444.747124 0.4908 BFGS: 36 18:49:10 -444.762072 0.4153 BFGS: 37 18:49:10 -444.726522 0.6885 BFGS: 38 18:49:11 -444.754037 0.4483 BFGS: 39 18:49:11 -444.736156 0.5037 BFGS: 40 18:49:11 -444.763667 0.4290 BFGS: 41 18:49:11 -444.717778 0.7870 BFGS: 42 18:49:11 -444.754705 0.4583 BFGS: 43 18:49:11 -444.729614 0.5451 BFGS: 44 18:49:12 -444.764911 0.4356 BFGS: 45 18:49:12 -444.712125 0.8097 BFGS: 46 18:49:12 -444.755390 0.4646 BFGS: 47 18:49:13 -444.725345 0.5785 BFGS: 48 18:49:13 -444.766037 0.4384 BFGS: 49 18:49:14 -444.708696 0.8093 BFGS: 50 18:49:14 -444.756186 0.4689 BFGS: 51 18:49:15 -444.722221 0.6055 BFGS: 52 18:49:15 -444.767094 0.4409 BFGS: 53 18:49:15 -444.706304 0.8123 BFGS: 54 18:49:15 -444.757083 0.4722 BFGS: 55 18:49:16 -444.719846 0.6291 BFGS: 56 18:49:16 -444.768152 0.4434 BFGS: 57 18:49:17 -444.704639 0.8172 BFGS: 58 18:49:17 -444.758086 0.4749 BFGS: 59 18:49:17 -444.718062 0.6491 BFGS: 60 18:49:18 -444.769239 0.4461 BFGS: 61 18:49:18 -444.703485 0.8228 BFGS: 62 18:49:18 -444.759185 0.4771 BFGS: 63 18:49:19 -444.716725 0.6659 BFGS: 64 18:49:19 -444.770363 0.4488 BFGS: 65 18:49:20 -444.702699 0.8286 BFGS: 66 18:49:20 -444.760368 0.4789 BFGS: 67 18:49:20 -444.715733 0.6802 BFGS: 68 18:49:21 -444.771522 0.4516 BFGS: 69 18:49:21 -444.702199 0.8345 BFGS: 70 18:49:21 -444.761627 0.4805 BFGS: 71 18:49:21 -444.715022 0.6925 BFGS: 72 18:49:22 -444.772715 0.4544 BFGS: 73 18:49:22 -444.701936 0.8401 BFGS: 74 18:49:23 -444.762954 0.4820 BFGS: 75 18:49:23 -444.714545 0.7032 BFGS: 76 18:49:24 -444.773941 0.4572 BFGS: 77 18:49:24 -444.701879 0.8455 BFGS: 78 18:49:24 -444.764343 0.4832 BFGS: 79 18:49:25 -444.714273 0.7125 BFGS: 80 18:49:25 -444.775198 0.4601 BFGS: 81 18:49:25 -444.702006 0.8504 BFGS: 82 18:49:26 -444.765789 0.4844 BFGS: 83 18:49:26 -444.714181 0.7206 BFGS: 84 18:49:27 -444.776483 0.4630 BFGS: 85 18:49:28 -444.702297 0.8549 BFGS: 86 18:49:28 -444.767287 0.4855 BFGS: 87 18:49:29 -444.714250 0.7277 BFGS: 88 18:49:29 -444.777797 0.4659 BFGS: 89 18:49:29 -444.702740 0.8589 BFGS: 90 18:49:30 -444.768831 0.4864 BFGS: 91 18:49:30 -444.714464 0.7340 BFGS: 92 18:49:30 -444.779138 0.4688 BFGS: 93 18:49:31 -444.703321 0.8623 BFGS: 94 18:49:31 -444.770418 0.4874 BFGS: 95 18:49:31 -444.714811 0.7395 BFGS: 96 18:49:32 -444.780505 0.4717 BFGS: 97 18:49:33 -444.705899 0.8519 BFGS: 98 18:49:33 -444.772314 0.4871 BFGS: 99 18:49:33 -444.716649 0.7341 BFGS: 100 18:49:34 -444.781987 0.4737 BFGS: 101 18:49:34 -444.708832 0.8383 BFGS: 102 18:49:35 -444.774251 0.4865 BFGS: 103 18:49:35 -444.719024 0.7260 BFGS: 104 18:49:35 -444.783555 0.4752 BFGS: 105 18:49:36 -444.711570 0.8265 BFGS: 106 18:49:36 -444.776160 0.4861 BFGS: 107 18:49:37 -444.721399 0.7189 BFGS: 108 18:49:37 -444.785162 0.4766 BFGS: 109 18:49:38 -444.714205 0.8163 BFGS: 110 18:49:38 -444.778069 0.4858 BFGS: 111 18:49:39 -444.723737 0.7127 BFGS: 112 18:49:39 -444.786791 0.4780 BFGS: 113 18:49:39 -444.716775 0.8072 BFGS: 114 18:49:40 -444.779990 0.4855 BFGS: 115 18:49:40 -444.726031 0.7073 BFGS: 116 18:49:40 -444.788435 0.4794 BFGS: 117 18:49:41 -444.719299 0.7989 BFGS: 118 18:49:41 -444.781926 0.4852 BFGS: 119 18:49:41 -444.728284 0.7025 BFGS: 120 18:49:42 -444.790095 0.4808 BFGS: 121 18:49:42 -444.721785 0.7914 BFGS: 122 18:49:43 -444.783877 0.4850 BFGS: 123 18:49:43 -444.730501 0.6981 BFGS: 124 18:49:44 -444.791768 0.4823 BFGS: 125 18:49:44 -444.724241 0.7844 BFGS: 126 18:49:45 -444.785844 0.4848 BFGS: 127 18:49:45 -444.732688 0.6941 BFGS: 128 18:49:45 -444.793457 0.4838 BFGS: 129 18:49:46 -444.726672 0.7778 BFGS: 130 18:49:46 -444.787827 0.4847 BFGS: 131 18:49:47 -444.734850 0.6905 BFGS: 132 18:49:47 -444.795160 0.4853 BFGS: 133 18:49:48 -444.729081 0.7717 BFGS: 134 18:49:48 -444.789826 0.4847 BFGS: 135 18:49:49 -444.736992 0.6871 BFGS: 136 18:49:49 -444.796879 0.4869 BFGS: 137 18:49:49 -444.731472 0.7659 BFGS: 138 18:49:50 -444.791840 0.4847 BFGS: 139 18:49:50 -444.739117 0.6840 BFGS: 140 18:49:50 -444.798615 0.4884 BFGS: 141 18:49:51 -444.733848 0.7604 BFGS: 142 18:49:51 -444.793869 0.4847 BFGS: 143 18:49:51 -444.741230 0.6811 BFGS: 144 18:49:52 -444.800367 0.4900 BFGS: 145 18:49:53 -444.736212 0.7551 BFGS: 146 18:49:53 -444.795867 0.2953 BFGS: 147 18:49:54 -444.792694 0.4899 BFGS: 148 18:49:54 -444.806976 0.2832 BFGS: 149 18:49:54 -444.810378 0.4709 BFGS: 150 18:49:55 -444.809964 0.2953 BFGS: 151 18:49:56 -444.811617 0.2886 BFGS: 152 18:49:56 -444.815374 0.4375 BFGS: 153 18:49:56 -444.819853 0.4247 BFGS: 154 18:49:57 -444.826850 0.2124 BFGS: 155 18:49:57 -444.834721 0.4045 BFGS: 156 18:49:58 -444.839178 0.4284 BFGS: 157 18:49:59 -444.843266 0.2796 BFGS: 158 18:49:59 -444.847196 0.4858 BFGS: 159 18:49:59 -444.850786 0.3560 BFGS: 160 18:50:00 -444.854084 0.5422 BFGS: 161 18:50:00 -444.857296 0.5612 BFGS: 162 18:50:00 -444.860385 0.5720 BFGS: 163 18:50:01 -444.863363 0.5748 BFGS: 164 18:50:01 -444.866240 0.5700 BFGS: 165 18:50:01 -444.868989 0.3978 BFGS: 166 18:50:02 -444.871606 0.5435 BFGS: 167 18:50:03 -444.874146 0.3430 BFGS: 168 18:50:03 -444.876559 0.5080 BFGS: 169 18:50:03 -444.878942 0.4931 BFGS: 170 18:50:04 -444.881271 0.2176 BFGS: 171 18:50:04 -444.883548 0.4647 BFGS: 172 18:50:04 -444.885808 0.1728 BFGS: 173 18:50:05 -444.888062 0.1738 BFGS: 174 18:50:05 -444.890345 0.4443 BFGS: 175 18:50:05 -444.892695 0.1945 BFGS: 176 18:50:06 -444.895110 0.2309 BFGS: 177 18:50:06 -444.897648 0.2967 BFGS: 178 18:50:06 -444.900338 0.5249 BFGS: 179 18:50:07 -444.903198 0.4291 BFGS: 180 18:50:08 -444.906257 0.4892 BFGS: 181 18:50:08 -444.909571 0.5421 BFGS: 182 18:50:09 -444.913180 0.5832 BFGS: 183 18:50:09 -444.917136 0.6056 BFGS: 184 18:50:09 -444.921518 0.5941 BFGS: 185 18:50:10 -444.926102 0.5699 BFGS: 186 18:50:10 -444.926010 0.4515 BFGS: 187 18:50:11 -444.928072 0.3459 BFGS: 188 18:50:11 -444.932691 0.3911 BFGS: 189 18:50:11 -444.932979 0.1892 BFGS: 190 18:50:12 -444.933745 0.2693 BFGS: 191 18:50:12 -444.934880 0.4789 BFGS: 192 18:50:13 -444.936512 0.5334 BFGS: 193 18:50:13 -444.938338 0.4822 BFGS: 194 18:50:13 -444.940101 0.4461 BFGS: 195 18:50:14 -444.941776 0.4183 BFGS: 196 18:50:14 -444.943354 0.3984 BFGS: 197 18:50:14 -444.944837 0.1253 BFGS: 198 18:50:15 -444.946260 0.3870 BFGS: 199 18:50:16 -444.947627 0.1468 BFGS: 200 18:50:16 -444.949070 0.1873 BFGS: 201 18:50:16 -444.950293 0.3927 BFGS: 202 18:50:17 -444.951951 0.4122 BFGS: 203 18:50:17 -444.954131 0.3548 BFGS: 204 18:50:18 -444.957263 0.3749 BFGS: 205 18:50:18 -444.962042 0.3188 BFGS: 206 18:50:18 -444.966366 0.2425 BFGS: 207 18:50:19 -444.970430 0.2318 BFGS: 208 18:50:19 -444.973261 0.4790 BFGS: 209 18:50:19 -444.975145 0.5107 BFGS: 210 18:50:20 -444.976732 0.5193 BFGS: 211 18:50:21 -444.978223 0.5188 BFGS: 212 18:50:21 -444.979674 0.5134 BFGS: 213 18:50:22 -444.981099 0.3053 BFGS: 214 18:50:22 -444.982503 0.5025 BFGS: 215 18:50:22 -444.983869 0.3904 BFGS: 216 18:50:23 -444.985183 0.2572 BFGS: 217 18:50:24 -444.986517 0.2429 BFGS: 218 18:50:25 -444.987866 0.2250 BFGS: 219 18:50:25 -444.989238 0.2067 BFGS: 220 18:50:26 -444.990634 0.1882 BFGS: 221 18:50:26 -444.992057 0.1701 BFGS: 222 18:50:27 -444.993510 0.1526 BFGS: 223 18:50:28 -444.994994 0.1364 BFGS: 224 18:50:28 -444.996509 0.1371 BFGS: 225 18:50:29 -444.998058 0.1373 BFGS: 226 18:50:29 -444.999639 0.1371 BFGS: 227 18:50:30 -445.001254 0.1365 BFGS: 228 18:50:30 -445.002901 0.1354 BFGS: 229 18:50:31 -445.004581 0.1340 BFGS: 230 18:50:31 -445.006292 0.1322 BFGS: 231 18:50:32 -445.008031 0.3070 BFGS: 232 18:50:33 -445.009744 0.1282 BFGS: 233 18:50:33 -445.011499 0.1254 BFGS: 234 18:50:34 -445.013281 0.1366 BFGS: 235 18:50:34 -445.015083 0.3213 BFGS: 236 18:50:35 -445.016886 0.1599 BFGS: 237 18:50:35 -445.018717 0.1705 BFGS: 238 18:50:35 -445.020562 0.3335 BFGS: 239 18:50:36 -445.022415 0.1920 BFGS: 240 18:50:36 -445.024282 0.3407 BFGS: 241 18:50:36 -445.026152 0.2105 BFGS: 242 18:50:37 -445.028036 0.3464 BFGS: 243 18:50:37 -445.029916 0.2253 BFGS: 244 18:50:37 -445.031807 0.2309 BFGS: 245 18:50:38 -445.033699 0.3569 BFGS: 246 18:50:39 -445.035585 0.3604 BFGS: 247 18:50:39 -445.037464 0.2408 BFGS: 248 18:50:40 -445.039337 0.3642 BFGS: 249 18:50:40 -445.041185 0.2387 BFGS: 250 18:50:40 -445.043015 0.3636 BFGS: 251 18:50:41 -445.044815 0.3613 BFGS: 252 18:50:42 -445.046582 0.2172 BFGS: 253 18:50:42 -445.048321 0.3518 BFGS: 254 18:50:42 -445.050040 0.3447 BFGS: 255 18:50:43 -445.051702 0.1607 BFGS: 256 18:50:43 -445.052822 0.3419 BFGS: 257 18:50:44 -445.054198 0.3473 BFGS: 258 18:50:44 -445.055336 0.3528 BFGS: 259 18:50:45 -445.056380 0.3583 BFGS: 260 18:50:46 -445.057377 0.3634 BFGS: 261 18:50:47 -445.058324 0.1807 BFGS: 262 18:50:47 -445.059318 0.1886 BFGS: 263 18:50:48 -445.060405 0.3519 BFGS: 264 18:50:48 -445.061718 0.3574 BFGS: 265 18:50:49 -445.063589 0.2147 BFGS: 266 18:50:49 -445.066144 0.3571 BFGS: 267 18:50:49 -445.067979 0.3497 BFGS: 268 18:50:50 -445.069477 0.3430 BFGS: 269 18:50:50 -445.070872 0.3369 BFGS: 270 18:50:51 -445.072225 0.3311 BFGS: 271 18:50:51 -445.073558 0.3259 BFGS: 272 18:50:52 -445.074885 0.3211 BFGS: 273 18:50:52 -445.076213 0.3170 BFGS: 274 18:50:53 -445.077551 0.3135 BFGS: 275 18:50:53 -445.078905 0.3107 BFGS: 276 18:50:53 -445.080282 0.1330 BFGS: 277 18:50:54 -445.081682 0.1327 BFGS: 278 18:50:54 -445.083127 0.1344 BFGS: 279 18:50:55 -445.084631 0.1379 BFGS: 280 18:50:55 -445.086208 0.1432 BFGS: 281 18:50:56 -445.087875 0.1499 BFGS: 282 18:50:56 -445.089651 0.1579 BFGS: 283 18:50:56 -445.091552 0.1667 BFGS: 284 18:50:57 -445.093594 0.1761 BFGS: 285 18:50:57 -445.096036 0.1857 BFGS: 286 18:50:57 -445.098235 0.1955 BFGS: 287 18:50:58 -445.100609 0.2001 BFGS: 288 18:50:58 -445.103159 0.2007 BFGS: 289 18:50:59 -445.105873 0.1977 BFGS: 290 18:50:59 -445.108685 0.1923 BFGS: 291 18:51:00 -445.111565 0.1851 BFGS: 292 18:51:00 -445.114493 0.1768 BFGS: 293 18:51:00 -445.117448 0.1676 BFGS: 294 18:51:01 -445.120409 0.1582 BFGS: 295 18:51:01 -445.123351 0.1490 BFGS: 296 18:51:02 -445.126249 0.1405 BFGS: 297 18:51:02 -445.129071 0.1334 BFGS: 298 18:51:03 -445.131786 0.1283 BFGS: 299 18:51:04 -445.134356 0.1258 BFGS: 300 18:51:04 -445.136743 0.1262 BFGS: 301 18:51:04 -445.138908 0.1294 BFGS: 302 18:51:05 -445.140815 0.1349 BFGS: 303 18:51:05 -445.142423 0.1416 BFGS: 304 18:51:05 -445.143741 0.1477 BFGS: 305 18:51:06 -445.144907 0.1510 BFGS: 306 18:51:06 -445.145930 0.1488 BFGS: 307 18:51:07 -445.147886 0.1459 BFGS: 308 18:51:07 -445.149711 0.1540 BFGS: 309 18:51:08 -445.150989 0.1630 BFGS: 310 18:51:08 -445.152119 0.1697 BFGS: 311 18:51:08 -445.153172 0.1746 BFGS: 312 18:51:08 -445.154163 0.1780 BFGS: 313 18:51:08 -445.155087 0.1801 BFGS: 314 18:51:08 -445.155938 0.1809 BFGS: 315 18:51:08 -445.156709 0.1804 BFGS: 316 18:51:09 -445.157401 0.1784 BFGS: 317 18:51:09 -445.158031 0.1749 BFGS: 318 18:51:09 -445.158651 0.1697 BFGS: 319 18:51:09 -445.159385 0.1634 BFGS: 320 18:51:09 -445.160484 0.1602 BFGS: 321 18:51:09 -445.162280 0.3290 BFGS: 322 18:51:09 -445.165257 0.3687 BFGS: 323 18:51:09 -445.169783 0.3610 BFGS: 324 18:51:09 -445.173072 0.3792 BFGS: 325 18:51:10 -445.176106 0.3431 BFGS: 326 18:51:10 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0.1651 BFGS: 3000 19:10:52 -445.180425 0.1978 BFGS: 3001 19:10:52 -445.190842 0.1603 BFGS: 3002 19:10:53 -445.176472 0.2606 BFGS: 3003 19:10:53 -445.186003 0.1685 BFGS: 3004 19:10:53 -445.180920 0.1957 BFGS: 3005 19:10:54 -445.191217 0.1588 BFGS: 3006 19:10:54 -445.175983 0.2647 BFGS: 3007 19:10:55 -445.185699 0.1708 BFGS: 3008 19:10:55 -445.181234 0.1944 BFGS: 3009 19:10:56 -445.191458 0.1578 BFGS: 3010 19:10:56 -445.175651 0.2672 BFGS: 3011 19:10:56 -445.185496 0.1722 BFGS: 3012 19:10:57 -445.181428 0.1936 BFGS: 3013 19:10:57 -445.191614 0.1572 BFGS: 3014 19:10:58 -445.175421 0.2689 BFGS: 3015 19:10:59 -445.185359 0.1732 BFGS: 3016 19:10:59 -445.181553 0.1930 BFGS: 3017 19:10:59 -445.191701 0.3317 BFGS: 3018 19:11:00 -445.181202 0.2106 BFGS: 3019 19:11:00 -445.188166 0.1529 BFGS: 3020 19:11:01 -445.178147 0.2051 BFGS: 3021 19:11:01 -445.189278 0.1666 BFGS: 3022 19:11:02 -445.178088 0.2437 BFGS: 3023 19:11:02 -445.187091 0.1601 BFGS: 3024 19:11:02 -445.179419 0.2009 BFGS: 3025 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0.2445 BFGS: 3051 19:11:14 -445.187026 0.1603 BFGS: 3052 19:11:14 -445.179163 0.2013 BFGS: 3053 19:11:15 -445.190184 0.1630 BFGS: 3054 19:11:15 -445.176670 0.2558 BFGS: 3055 19:11:16 -445.186298 0.1655 BFGS: 3056 19:11:16 -445.179975 0.1983 BFGS: 3057 19:11:16 -445.190791 0.1605 BFGS: 3058 19:11:17 -445.175906 0.2625 BFGS: 3059 19:11:17 -445.185824 0.1690 BFGS: 3060 19:11:17 -445.180483 0.1963 BFGS: 3061 19:11:18 -445.191175 0.1590 BFGS: 3062 19:11:18 -445.175400 0.2666 BFGS: 3063 19:11:19 -445.185513 0.1712 BFGS: 3064 19:11:19 -445.180797 0.1950 BFGS: 3065 19:11:19 -445.191418 0.1581 BFGS: 3066 19:11:20 -445.175058 0.2692 BFGS: 3067 19:11:20 -445.185307 0.1727 BFGS: 3068 19:11:21 -445.180985 0.1942 BFGS: 3069 19:11:21 -445.191572 0.1575 BFGS: 3070 19:11:22 -445.174822 0.2709 BFGS: 3071 19:11:22 -445.185169 0.1736 BFGS: 3072 19:11:23 -445.181092 0.1938 BFGS: 3073 19:11:23 -445.191669 0.1571 BFGS: 3074 19:11:23 -445.174653 0.2721 BFGS: 3075 19:11:24 -445.185075 0.1743 BFGS: 3076 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0.1760 BFGS: 3204 19:12:17 -445.179925 0.1961 BFGS: 3205 19:12:18 -445.191616 0.1578 BFGS: 3206 19:12:18 -445.172886 0.2805 BFGS: 3207 19:12:18 -445.184519 0.1760 BFGS: 3208 19:12:19 -445.179882 0.1962 BFGS: 3209 19:12:19 -445.191611 0.1578 BFGS: 3210 19:12:20 -445.172833 0.2807 BFGS: 3211 19:12:20 -445.184504 0.1760 BFGS: 3212 19:12:20 -445.179838 0.1963 BFGS: 3213 19:12:21 -445.191606 0.1579 BFGS: 3214 19:12:21 -445.172780 0.2809 BFGS: 3215 19:12:22 -445.184489 0.1760 BFGS: 3216 19:12:22 -445.179802 0.1964 BFGS: 3217 19:12:22 -445.191602 0.1579 BFGS: 3218 19:12:22 -445.172728 0.2812 BFGS: 3219 19:12:23 -445.184473 0.1761 BFGS: 3220 19:12:23 -445.179749 0.1965 BFGS: 3221 19:12:23 -445.191594 0.1580 BFGS: 3222 19:12:23 -445.172675 0.2814 BFGS: 3223 19:12:23 -445.184460 0.1761 BFGS: 3224 19:12:23 -445.179701 0.1967 BFGS: 3225 19:12:23 -445.191586 0.1580 BFGS: 3226 19:12:23 -445.172623 0.2816 BFGS: 3227 19:12:23 -445.184446 0.1761 BFGS: 3228 19:12:23 -445.179654 0.1968 BFGS: 3229 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0.2833 BFGS: 3255 19:12:31 -445.184351 0.1762 BFGS: 3256 19:12:31 -445.179317 0.1976 BFGS: 3257 19:12:32 -445.191525 0.1584 BFGS: 3258 19:12:32 -445.172206 0.2835 BFGS: 3259 19:12:32 -445.184338 0.1763 BFGS: 3260 19:12:32 -445.179267 0.1977 BFGS: 3261 19:12:33 -445.191516 0.1585 BFGS: 3262 19:12:33 -445.172161 0.2837 BFGS: 3263 19:12:33 -445.184327 0.1763 BFGS: 3264 19:12:34 -445.179218 0.1979 BFGS: 3265 19:12:34 -445.191507 0.1585 BFGS: 3266 19:12:35 -445.172103 0.2840 BFGS: 3267 19:12:35 -445.184312 0.1763 BFGS: 3268 19:12:36 -445.179167 0.1980 BFGS: 3269 19:12:36 -445.191499 0.1586 BFGS: 3270 19:12:36 -445.172049 0.2842 BFGS: 3271 19:12:37 -445.184299 0.1763 BFGS: 3272 19:12:37 -445.179117 0.1981 BFGS: 3273 19:12:38 -445.191491 0.1586 BFGS: 3274 19:12:38 -445.171986 0.2846 BFGS: 3275 19:12:38 -445.184282 0.1764 BFGS: 3276 19:12:39 -445.179066 0.1982 BFGS: 3277 19:12:39 -445.191484 0.1587 BFGS: 3278 19:12:40 -445.171931 0.2848 BFGS: 3279 19:12:40 -445.184268 0.1764 BFGS: 3280 19:12:40 -445.179016 0.1984 BFGS: 3281 19:12:41 -445.191476 0.1587 BFGS: 3282 19:12:41 -445.171876 0.2851 BFGS: 3283 19:12:42 -445.184254 0.1764 BFGS: 3284 19:12:42 -445.178968 0.1985 BFGS: 3285 19:12:42 -445.191468 0.1588 BFGS: 3286 19:12:43 -445.171833 0.2852 BFGS: 3287 19:12:43 -445.184243 0.1764 BFGS: 3288 19:12:43 -445.178916 0.1986 BFGS: 3289 19:12:44 -445.191458 0.1589 BFGS: 3290 19:12:44 -445.171780 0.2855 BFGS: 3291 19:12:45 -445.184230 0.1764 BFGS: 3292 19:12:45 -445.178865 0.1987 BFGS: 3293 19:12:46 -445.191449 0.1589 BFGS: 3294 19:12:46 -445.171726 0.2857 BFGS: 3295 19:12:46 -445.184217 0.1765 BFGS: 3296 19:12:46 -445.178813 0.1989 BFGS: 3297 19:12:47 -445.191440 0.1590 BFGS: 3298 19:12:47 -445.171672 0.2860 BFGS: 3299 19:12:47 -445.184204 0.1765 BFGS: 3300 19:12:48 -445.178761 0.1990 BFGS: 3301 19:12:48 -445.191432 0.1590 BFGS: 3302 19:12:49 -445.171618 0.2862 BFGS: 3303 19:12:49 -445.184191 0.1765 BFGS: 3304 19:12:49 -445.178709 0.1991 BFGS: 3305 19:12:50 -445.191423 0.1591 BFGS: 3306 19:12:50 -445.171564 0.2865 BFGS: 3307 19:12:51 -445.184177 0.1765 BFGS: 3308 19:12:51 -445.178657 0.1992 BFGS: 3309 19:12:51 -445.191414 0.1591 BFGS: 3310 19:12:52 -445.171510 0.2867 BFGS: 3311 19:12:52 -445.184164 0.1765 BFGS: 3312 19:12:52 -445.178604 0.1994 BFGS: 3313 19:12:53 -445.191405 0.1592 BFGS: 3314 19:12:53 -445.171455 0.2870 BFGS: 3315 19:12:53 -445.184150 0.1766 BFGS: 3316 19:12:54 -445.178552 0.1995 BFGS: 3317 19:12:54 -445.191396 0.1592 BFGS: 3318 19:12:55 -445.171400 0.2873 BFGS: 3319 19:12:55 -445.184137 0.1766 BFGS: 3320 19:12:55 -445.178499 0.1996 BFGS: 3321 19:12:56 -445.191386 0.1593 BFGS: 3322 19:12:56 -445.171345 0.2875 BFGS: 3323 19:12:56 -445.184124 0.1766 BFGS: 3324 19:12:57 -445.178456 0.1997 BFGS: 3325 19:12:57 -445.191380 0.1593 BFGS: 3326 19:12:58 -445.171290 0.2878 BFGS: 3327 19:12:58 -445.184109 0.1766 BFGS: 3328 19:12:59 -445.178394 0.1999 BFGS: 3329 19:12:59 -445.191369 0.1594 BFGS: 3330 19:13:00 -445.171233 0.2881 BFGS: 3331 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0.2007 BFGS: 3357 19:13:09 -445.191303 0.1598 BFGS: 3358 19:13:09 -445.170841 0.2899 BFGS: 3359 19:13:09 -445.184002 0.1768 BFGS: 3360 19:13:09 -445.177957 0.2009 BFGS: 3361 19:13:09 -445.191292 0.1599 BFGS: 3362 19:13:10 -445.170784 0.2902 BFGS: 3363 19:13:10 -445.183989 0.1768 BFGS: 3364 19:13:10 -445.177901 0.2010 BFGS: 3365 19:13:11 -445.191282 0.1599 BFGS: 3366 19:13:11 -445.170727 0.2905 BFGS: 3367 19:13:11 -445.183975 0.1769 BFGS: 3368 19:13:12 -445.177845 0.2011 BFGS: 3369 19:13:13 -445.191272 0.1600 BFGS: 3370 19:13:13 -445.170670 0.2907 BFGS: 3371 19:13:14 -445.183962 0.1769 BFGS: 3372 19:13:14 -445.177789 0.2013 BFGS: 3373 19:13:15 -445.191262 0.1600 BFGS: 3374 19:13:15 -445.170613 0.2910 BFGS: 3375 19:13:15 -445.183949 0.1769 BFGS: 3376 19:13:16 -445.177732 0.2014 BFGS: 3377 19:13:16 -445.191252 0.1601 BFGS: 3378 19:13:16 -445.170556 0.2913 BFGS: 3379 19:13:17 -445.183935 0.1769 BFGS: 3380 19:13:17 -445.177676 0.2015 BFGS: 3381 19:13:18 -445.191242 0.1602 BFGS: 3382 19:13:18 -445.170498 0.2916 BFGS: 3383 19:13:18 -445.183922 0.1769 BFGS: 3384 19:13:18 -445.177619 0.2017 BFGS: 3385 19:13:19 -445.191232 0.1602 BFGS: 3386 19:13:19 -445.170440 0.2918 BFGS: 3387 19:13:19 -445.183908 0.1770 BFGS: 3388 19:13:20 -445.177562 0.2018 BFGS: 3389 19:13:20 -445.191222 0.1603 BFGS: 3390 19:13:20 -445.170382 0.2921 BFGS: 3391 19:13:21 -445.183895 0.1770 BFGS: 3392 19:13:21 -445.177504 0.2019 BFGS: 3393 19:13:22 -445.191211 0.1603 BFGS: 3394 19:13:22 -445.170324 0.2924 BFGS: 3395 19:13:23 -445.183881 0.1770 BFGS: 3396 19:13:23 -445.177438 0.2021 BFGS: 3397 19:13:24 -445.191199 0.1604 BFGS: 3398 19:13:24 -445.170266 0.2927 BFGS: 3399 19:13:24 -445.183869 0.1770 BFGS: 3400 19:13:24 -445.177386 0.2022 BFGS: 3401 19:13:24 -445.191190 0.1604 BFGS: 3402 19:13:25 -445.170208 0.2930 BFGS: 3403 19:13:25 -445.183855 0.1771 BFGS: 3404 19:13:25 -445.177329 0.2023 BFGS: 3405 19:13:25 -445.191180 0.1605 BFGS: 3406 19:13:25 -445.170149 0.2933 BFGS: 3407 19:13:25 -445.183841 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19:42:33 -445.182839 0.1730 BFGS: 8636 19:42:33 -445.172902 0.2076 BFGS: 8637 19:42:34 -445.190888 0.1604 BFGS: 8638 19:42:34 -445.165519 0.2544 BFGS: 8639 19:42:34 -445.182309 0.1752 BFGS: 8640 19:42:35 -445.173579 0.2059 BFGS: 8641 19:42:35 -445.191322 0.1593 BFGS: 8642 19:42:36 -445.164971 0.2563 BFGS: 8643 19:42:36 -445.181971 0.1766 BFGS: 8644 19:42:36 -445.174004 0.2048 BFGS: 8645 19:42:37 -445.191595 0.1585 BFGS: 8646 19:42:37 -445.164622 0.2573 BFGS: 8647 19:42:37 -445.181756 0.1774 BFGS: 8648 19:42:37 -445.174273 0.2041 BFGS: 8649 19:42:37 -445.191767 0.1581 BFGS: 8650 19:42:38 -445.164400 0.2579 BFGS: 8651 19:42:38 -445.181620 0.1780 BFGS: 8652 19:42:38 -445.174443 0.2037 BFGS: 8653 19:42:38 -445.191867 0.3324 BFGS: 8654 19:42:39 -445.176587 0.1996 BFGS: 8655 19:42:39 -445.186967 0.1566 BFGS: 8656 19:42:39 -445.167205 0.2237 BFGS: 8657 19:42:39 -445.187246 0.1696 BFGS: 8658 19:42:40 -445.169795 0.2340 BFGS: 8659 19:42:40 -445.184964 0.1642 BFGS: 8660 19:42:40 -445.170068 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19:43:06 -445.191334 0.1592 BFGS: 8738 19:43:06 -445.164980 0.2561 BFGS: 8739 19:43:06 -445.181977 0.1766 BFGS: 8740 19:43:06 -445.174019 0.2048 BFGS: 8741 19:43:07 -445.191606 0.1585 BFGS: 8742 19:43:07 -445.164631 0.2572 BFGS: 8743 19:43:07 -445.181762 0.1775 BFGS: 8744 19:43:08 -445.174287 0.2042 BFGS: 8745 19:43:08 -445.191779 0.1580 BFGS: 8746 19:43:08 -445.164409 0.2578 BFGS: 8747 19:43:09 -445.181626 0.1780 BFGS: 8748 19:43:09 -445.174458 0.2037 BFGS: 8749 19:43:09 -445.191879 0.3324 BFGS: 8750 19:43:09 -445.176580 0.1996 BFGS: 8751 19:43:10 -445.186967 0.1566 BFGS: 8752 19:43:10 -445.167226 0.2238 BFGS: 8753 19:43:10 -445.187262 0.1696 BFGS: 8754 19:43:10 -445.169798 0.2339 BFGS: 8755 19:43:11 -445.184967 0.1643 BFGS: 8756 19:43:11 -445.170086 0.2154 BFGS: 8757 19:43:11 -445.189092 0.1649 BFGS: 8758 19:43:12 -445.167726 0.2447 BFGS: 8759 19:43:12 -445.183676 0.1696 BFGS: 8760 19:43:12 -445.171838 0.2106 BFGS: 8761 19:43:13 -445.190211 0.1621 BFGS: 8762 19:43:13 -445.166389 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19:43:21 -445.170092 0.2154 BFGS: 8789 19:43:21 -445.189096 0.1649 BFGS: 8790 19:43:21 -445.167728 0.2447 BFGS: 8791 19:43:22 -445.183677 0.1696 BFGS: 8792 19:43:22 -445.171844 0.2106 BFGS: 8793 19:43:22 -445.190215 0.1621 BFGS: 8794 19:43:23 -445.166391 0.2508 BFGS: 8795 19:43:23 -445.182848 0.1731 BFGS: 8796 19:43:23 -445.172927 0.2077 BFGS: 8797 19:43:24 -445.190909 0.1603 BFGS: 8798 19:43:24 -445.165534 0.2541 BFGS: 8799 19:43:24 -445.182318 0.1752 BFGS: 8800 19:43:24 -445.173604 0.2060 BFGS: 8801 19:43:25 -445.191342 0.1592 BFGS: 8802 19:43:25 -445.164986 0.2560 BFGS: 8803 19:43:25 -445.181981 0.1766 BFGS: 8804 19:43:25 -445.174028 0.2049 BFGS: 8805 19:43:26 -445.191614 0.1585 BFGS: 8806 19:43:26 -445.164637 0.2571 BFGS: 8807 19:43:26 -445.181766 0.1775 BFGS: 8808 19:43:26 -445.174297 0.2042 BFGS: 8809 19:43:27 -445.191786 0.1580 BFGS: 8810 19:43:27 -445.164416 0.2577 BFGS: 8811 19:43:27 -445.181630 0.1780 BFGS: 8812 19:43:28 -445.174466 0.2038 BFGS: 8813 19:43:28 -445.191887 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19:43:35 -445.181768 0.1775 BFGS: 8840 19:43:36 -445.174301 0.2042 BFGS: 8841 19:43:36 -445.191790 0.1580 BFGS: 8842 19:43:36 -445.164419 0.2576 BFGS: 8843 19:43:37 -445.181632 0.1780 BFGS: 8844 19:43:37 -445.174471 0.2038 BFGS: 8845 19:43:37 -445.191891 0.3324 BFGS: 8846 19:43:38 -445.176573 0.1997 BFGS: 8847 19:43:38 -445.186968 0.1567 BFGS: 8848 19:43:38 -445.167247 0.2239 BFGS: 8849 19:43:39 -445.187279 0.1695 BFGS: 8850 19:43:39 -445.169801 0.2338 BFGS: 8851 19:43:39 -445.184970 0.1643 BFGS: 8852 19:43:40 -445.170104 0.2154 BFGS: 8853 19:43:40 -445.189106 0.1649 BFGS: 8854 19:43:41 -445.167732 0.2446 BFGS: 8855 19:43:41 -445.183680 0.1696 BFGS: 8856 19:43:41 -445.171854 0.2106 BFGS: 8857 19:43:42 -445.190224 0.1620 BFGS: 8858 19:43:42 -445.166397 0.2507 BFGS: 8859 19:43:43 -445.182852 0.1731 BFGS: 8860 19:43:43 -445.172937 0.2077 BFGS: 8861 19:43:43 -445.190917 0.1603 BFGS: 8862 19:43:44 -445.165539 0.2540 BFGS: 8863 19:43:44 -445.182322 0.1753 BFGS: 8864 19:43:45 -445.173613 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19:43:54 -445.166399 0.2506 BFGS: 8891 19:43:54 -445.182853 0.1731 BFGS: 8892 19:43:54 -445.172943 0.2078 BFGS: 8893 19:43:55 -445.190921 0.1602 BFGS: 8894 19:43:55 -445.165542 0.2540 BFGS: 8895 19:43:55 -445.182324 0.1753 BFGS: 8896 19:43:56 -445.173618 0.2060 BFGS: 8897 19:43:56 -445.191354 0.1591 BFGS: 8898 19:43:56 -445.164995 0.2559 BFGS: 8899 19:43:56 -445.181987 0.1766 BFGS: 8900 19:43:57 -445.174043 0.2049 BFGS: 8901 19:43:57 -445.191626 0.1584 BFGS: 8902 19:43:58 -445.164647 0.2569 BFGS: 8903 19:43:58 -445.181772 0.1775 BFGS: 8904 19:43:58 -445.174310 0.2042 BFGS: 8905 19:43:59 -445.191798 0.1580 BFGS: 8906 19:43:59 -445.164425 0.2575 BFGS: 8907 19:43:59 -445.181636 0.1780 BFGS: 8908 19:43:59 -445.174480 0.2038 BFGS: 8909 19:43:59 -445.191900 0.3324 BFGS: 8910 19:44:00 -445.176568 0.1997 BFGS: 8911 19:44:00 -445.186969 0.1567 BFGS: 8912 19:44:00 -445.167261 0.2239 BFGS: 8913 19:44:00 -445.187289 0.1695 BFGS: 8914 19:44:00 -445.169803 0.2337 BFGS: 8915 19:44:00 -445.184973 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0.2192 BFGS: 9630 19:47:38 -445.187387 0.1708 BFGS: 9631 19:47:38 -445.170534 0.2372 BFGS: 9632 19:47:39 -445.185225 0.1636 BFGS: 9633 19:47:39 -445.170503 0.2129 BFGS: 9634 19:47:39 -445.189194 0.1657 BFGS: 9635 19:47:39 -445.168330 0.2478 BFGS: 9636 19:47:39 -445.183894 0.1692 BFGS: 9637 19:47:39 -445.172184 0.2089 BFGS: 9638 19:47:39 -445.190316 0.1626 BFGS: 9639 19:47:39 -445.166878 0.2530 BFGS: 9640 19:47:40 -445.183024 0.1728 BFGS: 9641 19:47:40 -445.173224 0.2065 BFGS: 9642 19:47:40 -445.191018 0.1607 BFGS: 9643 19:47:40 -445.165926 0.2555 BFGS: 9644 19:47:40 -445.182460 0.1750 BFGS: 9645 19:47:40 -445.173869 0.2050 BFGS: 9646 19:47:40 -445.191459 0.1594 BFGS: 9647 19:47:41 -445.165304 0.2565 BFGS: 9648 19:47:41 -445.182096 0.1764 BFGS: 9649 19:47:41 -445.174270 0.2042 BFGS: 9650 19:47:41 -445.191737 0.1586 BFGS: 9651 19:47:42 -445.164896 0.2569 BFGS: 9652 19:47:42 -445.181861 0.1772 BFGS: 9653 19:47:42 -445.174518 0.2037 BFGS: 9654 19:47:43 -445.191882 0.3328 BFGS: 9655 19:47:43 -445.176861 0.1988 BFGS: 9656 19:47:43 -445.187134 0.1562 BFGS: 9657 19:47:44 -445.167258 0.2241 BFGS: 9658 19:47:44 -445.187296 0.1697 BFGS: 9659 19:47:45 -445.170052 0.2326 BFGS: 9660 19:47:45 -445.185104 0.1639 BFGS: 9661 19:47:46 -445.170166 0.2157 BFGS: 9662 19:47:46 -445.189160 0.1650 BFGS: 9663 19:47:47 -445.167933 0.2431 BFGS: 9664 19:47:47 -445.183785 0.1693 BFGS: 9665 19:47:47 -445.171957 0.2108 BFGS: 9666 19:47:47 -445.190305 0.1620 BFGS: 9667 19:47:47 -445.166563 0.2490 BFGS: 9668 19:47:47 -445.182935 0.1727 BFGS: 9669 19:47:47 -445.173067 0.2079 BFGS: 9670 19:47:48 -445.191017 0.1602 BFGS: 9671 19:47:48 -445.165681 0.2522 BFGS: 9672 19:47:48 -445.182390 0.1749 BFGS: 9673 19:47:48 -445.173757 0.2062 BFGS: 9674 19:47:49 -445.191461 0.1590 BFGS: 9675 19:47:49 -445.165115 0.2539 BFGS: 9676 19:47:49 -445.182042 0.1763 BFGS: 9677 19:47:49 -445.174189 0.2051 BFGS: 9678 19:47:50 -445.191741 0.1583 BFGS: 9679 19:47:50 -445.164753 0.2548 BFGS: 9680 19:47:50 -445.181821 0.1772 BFGS: 9681 19:47:50 -445.174459 0.2044 BFGS: 9682 19:47:50 -445.191886 0.3327 BFGS: 9683 19:47:50 -445.176816 0.1983 BFGS: 9684 19:47:51 -445.187123 0.1562 BFGS: 9685 19:47:51 -445.167189 0.2253 BFGS: 9686 19:47:52 -445.187289 0.1695 BFGS: 9687 19:47:52 -445.169985 0.2316 BFGS: 9688 19:47:52 -445.185089 0.1640 BFGS: 9689 19:47:52 -445.170124 0.2163 BFGS: 9690 19:47:53 -445.189159 0.1648 BFGS: 9691 19:47:53 -445.167878 0.2423 BFGS: 9692 19:47:53 -445.183772 0.1693 BFGS: 9693 19:47:53 -445.171930 0.2113 BFGS: 9694 19:47:54 -445.190307 0.1619 BFGS: 9695 19:47:54 -445.166519 0.2482 BFGS: 9696 19:47:55 -445.182924 0.1727 BFGS: 9697 19:47:55 -445.173048 0.2082 BFGS: 9698 19:47:56 -445.191020 0.1601 BFGS: 9699 19:47:56 -445.165647 0.2516 BFGS: 9700 19:47:56 -445.182382 0.1749 BFGS: 9701 19:47:56 -445.173745 0.2064 BFGS: 9702 19:47:57 -445.191465 0.1589 BFGS: 9703 19:47:57 -445.165090 0.2534 BFGS: 9704 19:47:57 -445.182036 0.1763 BFGS: 9705 19:47:58 -445.174180 0.2053 BFGS: 9706 19:47:58 -445.191744 0.1582 BFGS: 9707 19:47:58 -445.164734 0.2544 BFGS: 9708 19:47:58 -445.181817 0.1772 BFGS: 9709 19:47:58 -445.174454 0.2046 BFGS: 9710 19:47:58 -445.191890 0.3326 BFGS: 9711 19:47:58 -445.176806 0.1983 BFGS: 9712 19:47:59 -445.187121 0.1563 BFGS: 9713 19:47:59 -445.167184 0.2255 BFGS: 9714 19:47:59 -445.187292 0.1695 BFGS: 9715 19:47:59 -445.169975 0.2315 BFGS: 9716 19:47:59 -445.185088 0.1640 BFGS: 9717 19:48:00 -445.170123 0.2165 BFGS: 9718 19:48:00 -445.189163 0.1648 BFGS: 9719 19:48:00 -445.167871 0.2421 BFGS: 9720 19:48:00 -445.183771 0.1693 BFGS: 9721 19:48:00 -445.171930 0.2113 BFGS: 9722 19:48:01 -445.190311 0.1619 BFGS: 9723 19:48:01 -445.166514 0.2481 BFGS: 9724 19:48:01 -445.182924 0.1728 BFGS: 9725 19:48:02 -445.173049 0.2083 BFGS: 9726 19:48:02 -445.191023 0.1601 BFGS: 9727 19:48:02 -445.165644 0.2515 BFGS: 9728 19:48:02 -445.182382 0.1750 BFGS: 9729 19:48:02 -445.173746 0.2064 BFGS: 9730 19:48:03 -445.191468 0.1589 BFGS: 9731 19:48:03 -445.165088 0.2533 BFGS: 9732 19:48:03 -445.182037 0.1763 BFGS: 9733 19:48:04 -445.174182 0.2053 BFGS: 9734 19:48:04 -445.191747 0.1582 BFGS: 9735 19:48:05 -445.164733 0.2544 BFGS: 9736 19:48:05 -445.181818 0.1772 BFGS: 9737 19:48:05 -445.174456 0.2046 BFGS: 9738 19:48:06 -445.191894 0.3326 BFGS: 9739 19:48:06 -445.176800 0.1983 BFGS: 9740 19:48:06 -445.187120 0.1563 BFGS: 9741 19:48:06 -445.167189 0.2255 BFGS: 9742 19:48:06 -445.187297 0.1695 BFGS: 9743 19:48:06 -445.169974 0.2315 BFGS: 9744 19:48:07 -445.185088 0.1640 BFGS: 9745 19:48:07 -445.170127 0.2165 BFGS: 9746 19:48:07 -445.189167 0.1648 BFGS: 9747 19:48:07 -445.167871 0.2421 BFGS: 9748 19:48:08 -445.183772 0.1693 BFGS: 9749 19:48:08 -445.171934 0.2113 BFGS: 9750 19:48:08 -445.190315 0.1618 BFGS: 9751 19:48:08 -445.166515 0.2481 BFGS: 9752 19:48:09 -445.182925 0.1728 BFGS: 9753 19:48:09 -445.173053 0.2083 BFGS: 9754 19:48:09 -445.191026 0.1600 BFGS: 9755 19:48:10 -445.165646 0.2515 BFGS: 9756 19:48:10 -445.182384 0.1750 BFGS: 9757 19:48:10 -445.173749 0.2064 BFGS: 9758 19:48:11 -445.191471 0.1589 BFGS: 9759 19:48:11 -445.165090 0.2533 BFGS: 9760 19:48:11 -445.182039 0.1763 BFGS: 9761 19:48:12 -445.174186 0.2053 BFGS: 9762 19:48:12 -445.191750 0.1582 BFGS: 9763 19:48:12 -445.164735 0.2544 BFGS: 9764 19:48:12 -445.181820 0.1772 BFGS: 9765 19:48:13 -445.174459 0.2046 BFGS: 9766 19:48:13 -445.191898 0.3326 BFGS: 9767 19:48:13 -445.176796 0.1984 BFGS: 9768 19:48:14 -445.187120 0.1563 BFGS: 9769 19:48:14 -445.167196 0.2255 BFGS: 9770 19:48:14 -445.187302 0.1695 BFGS: 9771 19:48:15 -445.169974 0.2315 BFGS: 9772 19:48:15 -445.185089 0.1640 BFGS: 9773 19:48:15 -445.170132 0.2165 BFGS: 9774 19:48:16 -445.189171 0.1647 BFGS: 9775 19:48:16 -445.167872 0.2421 BFGS: 9776 19:48:16 -445.183773 0.1693 BFGS: 9777 19:48:17 -445.171938 0.2114 BFGS: 9778 19:48:17 -445.190318 0.1618 BFGS: 9779 19:48:18 -445.166517 0.2481 BFGS: 9780 19:48:18 -445.182927 0.1728 BFGS: 9781 19:48:19 -445.173056 0.2083 BFGS: 9782 19:48:19 -445.191030 0.1600 BFGS: 9783 19:48:19 -445.165648 0.2515 BFGS: 9784 19:48:20 -445.182386 0.1750 BFGS: 9785 19:48:20 -445.173753 0.2065 BFGS: 9786 19:48:20 -445.191474 0.1589 BFGS: 9787 19:48:21 -445.165092 0.2533 BFGS: 9788 19:48:21 -445.182042 0.1764 BFGS: 9789 19:48:22 -445.174188 0.2053 BFGS: 9790 19:48:22 -445.191753 0.1582 BFGS: 9791 19:48:22 -445.164738 0.2544 BFGS: 9792 19:48:23 -445.181823 0.1772 BFGS: 9793 19:48:23 -445.174462 0.2046 BFGS: 9794 19:48:23 -445.191901 0.3326 BFGS: 9795 19:48:23 -445.176792 0.1984 BFGS: 9796 19:48:24 -445.187120 0.1563 BFGS: 9797 19:48:24 -445.167203 0.2255 BFGS: 9798 19:48:24 -445.187307 0.1694 BFGS: 9799 19:48:24 -445.169974 0.2315 BFGS: 9800 19:48:25 -445.185090 0.1640 BFGS: 9801 19:48:25 -445.170137 0.2165 BFGS: 9802 19:48:26 -445.189175 0.1647 BFGS: 9803 19:48:26 -445.167873 0.2421 BFGS: 9804 19:48:27 -445.183775 0.1693 BFGS: 9805 19:48:27 -445.171942 0.2114 BFGS: 9806 19:48:27 -445.190321 0.1618 BFGS: 9807 19:48:27 -445.166519 0.2481 BFGS: 9808 19:48:28 -445.182929 0.1728 BFGS: 9809 19:48:28 -445.173060 0.2083 BFGS: 9810 19:48:29 -445.191033 0.1600 BFGS: 9811 19:48:29 -445.165650 0.2515 BFGS: 9812 19:48:29 -445.182389 0.1750 BFGS: 9813 19:48:30 -445.173757 0.2065 BFGS: 9814 19:48:30 -445.191477 0.1589 BFGS: 9815 19:48:30 -445.165095 0.2534 BFGS: 9816 19:48:31 -445.182044 0.1764 BFGS: 9817 19:48:31 -445.174192 0.2053 BFGS: 9818 19:48:32 -445.191755 0.1582 BFGS: 9819 19:48:32 -445.164741 0.2544 BFGS: 9820 19:48:32 -445.181825 0.1772 BFGS: 9821 19:48:32 -445.174465 0.2046 BFGS: 9822 19:48:33 -445.191905 0.3326 BFGS: 9823 19:48:33 -445.176788 0.1985 BFGS: 9824 19:48:33 -445.187121 0.1563 BFGS: 9825 19:48:33 -445.167209 0.2255 BFGS: 9826 19:48:34 -445.187312 0.1694 BFGS: 9827 19:48:34 -445.169975 0.2315 BFGS: 9828 19:48:34 -445.185091 0.1640 BFGS: 9829 19:48:35 -445.170142 0.2165 BFGS: 9830 19:48:35 -445.189179 0.1647 BFGS: 9831 19:48:35 -445.167875 0.2421 BFGS: 9832 19:48:36 -445.183776 0.1694 BFGS: 9833 19:48:36 -445.171947 0.2114 BFGS: 9834 19:48:36 -445.190325 0.1618 BFGS: 9835 19:48:36 -445.166521 0.2481 BFGS: 9836 19:48:37 -445.182931 0.1728 BFGS: 9837 19:48:37 -445.173064 0.2083 BFGS: 9838 19:48:37 -445.191036 0.1600 BFGS: 9839 19:48:37 -445.165653 0.2515 BFGS: 9840 19:48:37 -445.182391 0.1750 BFGS: 9841 19:48:38 -445.173760 0.2065 BFGS: 9842 19:48:38 -445.191480 0.1589 BFGS: 9843 19:48:38 -445.165098 0.2534 BFGS: 9844 19:48:38 -445.182046 0.1764 BFGS: 9845 19:48:39 -445.174195 0.2053 BFGS: 9846 19:48:39 -445.191758 0.1581 BFGS: 9847 19:48:39 -445.164744 0.2544 BFGS: 9848 19:48:39 -445.181828 0.1773 BFGS: 9849 19:48:40 -445.174468 0.2046 BFGS: 9850 19:48:40 -445.191908 0.3326 BFGS: 9851 19:48:40 -445.176784 0.1985 BFGS: 9852 19:48:41 -445.187121 0.1563 BFGS: 9853 19:48:41 -445.167216 0.2256 BFGS: 9854 19:48:41 -445.187317 0.1694 BFGS: 9855 19:48:41 -445.169975 0.2315 BFGS: 9856 19:48:41 -445.185092 0.1641 BFGS: 9857 19:48:42 -445.170147 0.2165 BFGS: 9858 19:48:42 -445.189183 0.1647 BFGS: 9859 19:48:42 -445.167876 0.2421 BFGS: 9860 19:48:42 -445.183778 0.1694 BFGS: 9861 19:48:43 -445.171951 0.2114 BFGS: 9862 19:48:43 -445.190328 0.1618 BFGS: 9863 19:48:43 -445.166523 0.2481 BFGS: 9864 19:48:44 -445.182933 0.1728 BFGS: 9865 19:48:44 -445.173068 0.2083 BFGS: 9866 19:48:44 -445.191039 0.1600 BFGS: 9867 19:48:44 -445.165656 0.2515 BFGS: 9868 19:48:44 -445.182393 0.1750 BFGS: 9869 19:48:45 -445.173763 0.2065 BFGS: 9870 19:48:45 -445.191482 0.1589 BFGS: 9871 19:48:45 -445.165101 0.2534 BFGS: 9872 19:48:46 -445.182049 0.1764 BFGS: 9873 19:48:46 -445.174198 0.2053 BFGS: 9874 19:48:46 -445.191761 0.1581 BFGS: 9875 19:48:46 -445.164747 0.2544 BFGS: 9876 19:48:47 -445.181830 0.1773 BFGS: 9877 19:48:47 -445.174472 0.2046 BFGS: 9878 19:48:47 -445.191912 0.3326 BFGS: 9879 19:48:47 -445.176781 0.1985 BFGS: 9880 19:48:48 -445.187121 0.1564 BFGS: 9881 19:48:48 -445.167222 0.2256 BFGS: 9882 19:48:48 -445.187322 0.1694 BFGS: 9883 19:48:48 -445.169975 0.2316 BFGS: 9884 19:48:49 -445.185093 0.1641 BFGS: 9885 19:48:49 -445.170152 0.2165 BFGS: 9886 19:48:49 -445.189187 0.1647 BFGS: 9887 19:48:49 -445.167877 0.2421 BFGS: 9888 19:48:50 -445.183780 0.1694 BFGS: 9889 19:48:50 -445.171955 0.2114 BFGS: 9890 19:48:50 -445.190332 0.1618 BFGS: 9891 19:48:51 -445.166525 0.2482 BFGS: 9892 19:48:51 -445.182935 0.1728 BFGS: 9893 19:48:51 -445.173071 0.2083 BFGS: 9894 19:48:51 -445.191042 0.1600 BFGS: 9895 19:48:52 -445.165658 0.2515 BFGS: 9896 19:48:52 -445.182395 0.1750 BFGS: 9897 19:48:52 -445.173766 0.2065 BFGS: 9898 19:48:52 -445.191485 0.1588 BFGS: 9899 19:48:53 -445.165103 0.2534 BFGS: 9900 19:48:53 -445.182051 0.1764 BFGS: 9901 19:48:53 -445.174201 0.2053 BFGS: 9902 19:48:54 -445.191763 0.1581 BFGS: 9903 19:48:54 -445.164750 0.2544 BFGS: 9904 19:48:54 -445.181833 0.1773 BFGS: 9905 19:48:55 -445.174474 0.2047 BFGS: 9906 19:48:55 -445.191915 0.3326 BFGS: 9907 19:48:55 -445.176776 0.1986 BFGS: 9908 19:48:55 -445.187121 0.1564 BFGS: 9909 19:48:56 -445.167229 0.2256 BFGS: 9910 19:48:56 -445.187327 0.1694 BFGS: 9911 19:48:56 -445.169976 0.2316 BFGS: 9912 19:48:57 -445.185094 0.1641 BFGS: 9913 19:48:57 -445.170157 0.2165 BFGS: 9914 19:48:57 -445.189191 0.1647 BFGS: 9915 19:48:57 -445.167879 0.2422 BFGS: 9916 19:48:57 -445.183781 0.1694 BFGS: 9917 19:48:57 -445.171960 0.2114 BFGS: 9918 19:48:58 -445.190335 0.1618 BFGS: 9919 19:48:58 -445.166527 0.2482 BFGS: 9920 19:48:58 -445.182937 0.1729 BFGS: 9921 19:48:58 -445.173075 0.2083 BFGS: 9922 19:48:58 -445.191045 0.1600 BFGS: 9923 19:48:58 -445.165660 0.2515 BFGS: 9924 19:48:58 -445.182398 0.1750 BFGS: 9925 19:48:59 -445.173770 0.2065 BFGS: 9926 19:48:59 -445.191488 0.1588 BFGS: 9927 19:48:59 -445.165106 0.2534 BFGS: 9928 19:49:00 -445.182054 0.1764 BFGS: 9929 19:49:00 -445.174205 0.2054 BFGS: 9930 19:49:00 -445.191766 0.1581 BFGS: 9931 19:49:01 -445.164753 0.2544 BFGS: 9932 19:49:01 -445.181835 0.1773 BFGS: 9933 19:49:01 -445.174477 0.2047 BFGS: 9934 19:49:01 -445.191919 0.3326 BFGS: 9935 19:49:02 -445.176773 0.1986 BFGS: 9936 19:49:02 -445.187121 0.1564 BFGS: 9937 19:49:02 -445.167235 0.2256 BFGS: 9938 19:49:02 -445.187331 0.1694 BFGS: 9939 19:49:02 -445.169976 0.2316 BFGS: 9940 19:49:02 -445.185095 0.1641 BFGS: 9941 19:49:03 -445.170162 0.2165 BFGS: 9942 19:49:03 -445.189195 0.1647 BFGS: 9943 19:49:03 -445.167880 0.2422 BFGS: 9944 19:49:03 -445.183783 0.1694 BFGS: 9945 19:49:04 -445.171964 0.2114 BFGS: 9946 19:49:04 -445.190339 0.1618 BFGS: 9947 19:49:04 -445.166529 0.2482 BFGS: 9948 19:49:04 -445.182939 0.1729 BFGS: 9949 19:49:05 -445.173079 0.2083 BFGS: 9950 19:49:05 -445.191048 0.1600 BFGS: 9951 19:49:05 -445.165663 0.2515 BFGS: 9952 19:49:05 -445.182400 0.1751 BFGS: 9953 19:49:05 -445.173773 0.2065 BFGS: 9954 19:49:06 -445.191491 0.1588 BFGS: 9955 19:49:06 -445.165109 0.2534 BFGS: 9956 19:49:06 -445.182056 0.1764 BFGS: 9957 19:49:07 -445.174208 0.2054 BFGS: 9958 19:49:07 -445.191769 0.1581 BFGS: 9959 19:49:07 -445.164756 0.2544 BFGS: 9960 19:49:07 -445.181838 0.1773 BFGS: 9961 19:49:08 -445.174481 0.2047 BFGS: 9962 19:49:08 -445.191922 0.3326 BFGS: 9963 19:49:08 -445.176769 0.1987 BFGS: 9964 19:49:08 -445.187122 0.1564 BFGS: 9965 19:49:09 -445.167242 0.2256 BFGS: 9966 19:49:09 -445.187336 0.1694 BFGS: 9967 19:49:09 -445.169977 0.2316 BFGS: 9968 19:49:09 -445.185096 0.1641 BFGS: 9969 19:49:09 -445.170167 0.2165 BFGS: 9970 19:49:09 -445.189199 0.1646 BFGS: 9971 19:49:09 -445.167882 0.2422 BFGS: 9972 19:49:10 -445.183785 0.1694 BFGS: 9973 19:49:10 -445.171968 0.2114 BFGS: 9974 19:49:10 -445.190342 0.1617 BFGS: 9975 19:49:10 -445.166531 0.2482 BFGS: 9976 19:49:10 -445.182941 0.1729 BFGS: 9977 19:49:10 -445.173083 0.2083 BFGS: 9978 19:49:10 -445.191051 0.1599 BFGS: 9979 19:49:10 -445.165665 0.2515 BFGS: 9980 19:49:10 -445.182402 0.1751 BFGS: 9981 19:49:10 -445.173777 0.2065 BFGS: 9982 19:49:10 -445.191494 0.1588 BFGS: 9983 19:49:10 -445.165111 0.2534 BFGS: 9984 19:49:10 -445.182059 0.1765 BFGS: 9985 19:49:10 -445.174211 0.2054 BFGS: 9986 19:49:10 -445.191772 0.1581 BFGS: 9987 19:49:11 -445.164759 0.2544 BFGS: 9988 19:49:11 -445.181841 0.1773 BFGS: 9989 19:49:11 -445.174484 0.2047 BFGS: 9990 19:49:11 -445.191926 0.3326 BFGS: 9991 19:49:11 -445.176765 0.1987 BFGS: 9992 19:49:11 -445.187122 0.1564 BFGS: 9993 19:49:11 -445.167248 0.2256 BFGS: 9994 19:49:11 -445.187341 0.1693 BFGS: 9995 19:49:11 -445.169977 0.2316 BFGS: 9996 19:49:11 -445.185097 0.1641 BFGS: 9997 19:49:11 -445.170172 0.2165 BFGS: 9998 19:49:11 -445.189203 0.1646 BFGS: 9999 19:49:11 -445.167883 0.2422 BFGS: 10000 19:49:11 -445.183787 0.1694 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.148020315541523 eV/Angstrom Maximum stress component: 0.00019482253172935153 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[4.97183565e-01 1.04181991e-30 3.91617045e-01] [5.02816435e-01 0.00000000e+00 6.08382955e-01] [9.97183565e-01 5.00000000e-01 3.91617045e-01] [2.81643524e-03 5.00000000e-01 6.08382955e-01] [1.64635583e-01 6.61813438e-31 2.58332588e-01] [8.35364417e-01 0.00000000e+00 7.41667412e-01] [6.64635583e-01 5.00000000e-01 2.58332588e-01] [3.35364417e-01 5.00000000e-01 7.41667412e-01] [9.84558426e-01 1.45626507e-31 1.87415585e-01] [1.54415745e-02 5.74634327e-32 8.12584415e-01] [4.84558426e-01 5.00000000e-01 1.87415585e-01] [5.15441574e-01 5.00000000e-01 8.12584415e-01] [8.40264803e-01 0.00000000e+00 1.30904710e-01] [1.59735197e-01 9.20989263e-32 8.69095290e-01] [3.40264803e-01 5.00000000e-01 1.30904710e-01] [6.59735197e-01 5.00000000e-01 8.69095290e-01] [6.61500888e-01 0.00000000e+00 6.19655186e-02] [3.38499112e-01 9.20989263e-32 9.38034481e-01] [1.61500888e-01 5.00000000e-01 6.19655186e-02] [8.38499112e-01 5.00000000e-01 9.38034481e-01] [9.15088019e-01 3.43657615e-01 3.58569510e-01] [8.49119806e-02 3.43657615e-01 6.41430490e-01] [4.15088019e-01 8.43657615e-01 3.58569510e-01] [5.84911981e-01 8.43657615e-01 6.41430490e-01] [8.49119806e-02 6.56342385e-01 6.41430490e-01] [9.15088019e-01 6.56342385e-01 3.58569510e-01] [5.84911981e-01 1.56342385e-01 6.41430490e-01] [4.15088019e-01 1.56342385e-01 3.58569510e-01] [7.47652954e-01 3.43044979e-01 2.91395191e-01] [2.52347046e-01 3.43044979e-01 7.08604809e-01] [2.47652954e-01 8.43044979e-01 2.91395191e-01] [7.52347046e-01 8.43044979e-01 7.08604809e-01] [2.52347046e-01 6.56955021e-01 7.08604809e-01] [7.47652954e-01 6.56955021e-01 2.91395191e-01] [7.52347046e-01 1.56955021e-01 7.08604809e-01] [2.47652954e-01 1.56955021e-01 2.91395191e-01] [5.82409719e-01 8.39017917e-01 3.16281886e-02] [4.17590281e-01 8.39017917e-01 9.68371811e-01] [8.24097191e-02 3.39017917e-01 3.16281886e-02] [9.17590281e-01 3.39017917e-01 9.68371811e-01] [4.17590281e-01 1.60982083e-01 9.68371811e-01] [5.82409719e-01 1.60982083e-01 3.16281886e-02] [9.17590281e-01 6.60982083e-01 9.68371811e-01] [8.24097191e-02 6.60982083e-01 3.16281886e-02] [6.63172597e-01 5.90377733e-33 4.59222557e-01] [3.36827403e-01 7.87170310e-34 5.40777443e-01] [1.63172597e-01 5.00000000e-01 4.59222557e-01] [8.36827403e-01 5.00000000e-01 5.40777443e-01] [2.18395649e-03 1.89816438e-01 3.93810505e-01] [9.97816044e-01 1.89816438e-01 6.06189495e-01] [5.02183956e-01 6.89816438e-01 3.93810505e-01] [4.97816044e-01 6.89816438e-01 6.06189495e-01] [9.97816044e-01 8.10183562e-01 6.06189495e-01] [2.18395649e-03 8.10183562e-01 3.93810505e-01] [4.97816044e-01 3.10183562e-01 6.06189495e-01] [5.02183956e-01 3.10183562e-01 3.93810505e-01] [6.63879383e-01 1.92405525e-01 2.57545661e-01] [3.36120617e-01 1.92405525e-01 7.42454339e-01] [1.63879383e-01 6.92405525e-01 2.57545661e-01] [8.36120617e-01 6.92405525e-01 7.42454339e-01] [3.36120617e-01 8.07594475e-01 7.42454339e-01] [6.63879383e-01 8.07594475e-01 2.57545661e-01] [8.36120617e-01 3.07594475e-01 7.42454339e-01] [1.63879383e-01 3.07594475e-01 2.57545661e-01] [6.71068710e-01 6.88613203e-01 6.56635592e-02] [3.28931290e-01 6.88613203e-01 9.34336441e-01] [1.71068710e-01 1.88613203e-01 6.56635592e-02] [8.28931290e-01 1.88613203e-01 9.34336441e-01] [3.28931290e-01 3.11386797e-01 9.34336441e-01] [6.71068710e-01 3.11386797e-01 6.56635592e-02] [8.28931290e-01 8.11386797e-01 9.34336441e-01] [1.71068710e-01 8.11386797e-01 6.56635592e-02]] cellpar = Cell([[8.822592984815236, -2.919498557270469e-17, 0.5946084847055394], [-1.8947297547436805e-17, 7.829278798563529, 3.1399964805916246e-17], [-6.787329791368438, 7.488300456396101e-17, 12.68180311268877]]) forces = [[-5.53383887e-03 4.39503389e-20 6.05298378e-03] [ 5.53383887e-03 -4.39503389e-20 -6.05298378e-03] [-5.53383887e-03 4.39503389e-20 6.05298378e-03] [ 5.53383887e-03 -4.39503389e-20 -6.05298378e-03] [ 5.55859421e-02 -4.23198570e-19 -5.62212080e-02] [-5.55859421e-02 4.23198570e-19 5.62212080e-02] [ 5.55859421e-02 -4.23198570e-19 -5.62212080e-02] [-5.55859421e-02 4.23198570e-19 5.62212080e-02] [-1.26700477e-02 8.18901836e-20 9.16251251e-03] [ 1.26700477e-02 -8.18901836e-20 -9.16251251e-03] [-1.26700477e-02 8.18901836e-20 9.16251251e-03] [ 1.26700477e-02 -8.18901836e-20 -9.16251251e-03] [-1.18502676e-01 1.01457549e-18 1.48020316e-01] [ 1.18502676e-01 -1.01457549e-18 -1.48020316e-01] [-1.18502676e-01 1.01457549e-18 1.48020316e-01] [ 1.18502676e-01 -1.01457549e-18 -1.48020316e-01] [ 7.54074016e-02 -6.73788383e-19 -1.01253140e-01] [-7.54074016e-02 6.73788383e-19 1.01253140e-01] [ 7.54074016e-02 -6.73788383e-19 -1.01253140e-01] [-7.54074016e-02 6.73788383e-19 1.01253140e-01] [-1.47473405e-03 -4.24814196e-04 1.03713604e-03] [ 1.47473405e-03 -4.24814196e-04 -1.03713604e-03] [-1.47473405e-03 -4.24814196e-04 1.03713604e-03] [ 1.47473405e-03 -4.24814196e-04 -1.03713604e-03] [ 1.47473405e-03 4.24814196e-04 -1.03713604e-03] [-1.47473405e-03 4.24814196e-04 1.03713604e-03] [ 1.47473405e-03 4.24814196e-04 -1.03713604e-03] [-1.47473405e-03 4.24814196e-04 1.03713604e-03] [-4.68463145e-04 7.89071723e-05 4.99553863e-04] [ 4.68463145e-04 7.89071723e-05 -4.99553863e-04] [-4.68463145e-04 7.89071723e-05 4.99553863e-04] [ 4.68463145e-04 7.89071723e-05 -4.99553863e-04] [ 4.68463145e-04 -7.89071723e-05 -4.99553863e-04] [-4.68463145e-04 -7.89071723e-05 4.99553863e-04] [ 4.68463145e-04 -7.89071723e-05 -4.99553863e-04] [-4.68463145e-04 -7.89071723e-05 4.99553863e-04] [-9.31244815e-04 -1.35063088e-03 4.38895686e-05] [ 9.31244815e-04 -1.35063088e-03 -4.38895686e-05] [-9.31244815e-04 -1.35063088e-03 4.38895686e-05] [ 9.31244815e-04 -1.35063088e-03 -4.38895686e-05] [ 9.31244815e-04 1.35063088e-03 -4.38895686e-05] [-9.31244815e-04 1.35063088e-03 4.38895686e-05] [ 9.31244815e-04 1.35063088e-03 -4.38895686e-05] [-9.31244815e-04 1.35063088e-03 4.38895686e-05] [-4.47023037e-03 3.07569130e-20 3.70002817e-03] [ 4.47023037e-03 -3.07569130e-20 -3.70002817e-03] [-4.47023037e-03 3.07569130e-20 3.70002817e-03] [ 4.47023037e-03 -3.07569130e-20 -3.70002817e-03] [-2.63843462e-04 -1.25609894e-04 -1.06726323e-03] [ 2.63843462e-04 -1.25609894e-04 1.06726323e-03] [-2.63843462e-04 -1.25609894e-04 -1.06726323e-03] [ 2.63843462e-04 -1.25609894e-04 1.06726323e-03] [ 2.63843462e-04 1.25609894e-04 1.06726323e-03] [-2.63843462e-04 1.25609894e-04 -1.06726323e-03] [ 2.63843462e-04 1.25609894e-04 1.06726323e-03] [-2.63843462e-04 1.25609894e-04 -1.06726323e-03] [ 4.51590086e-04 6.85678445e-04 -6.26334585e-04] [-4.51590086e-04 6.85678445e-04 6.26334585e-04] [ 4.51590086e-04 6.85678445e-04 -6.26334585e-04] [-4.51590086e-04 6.85678445e-04 6.26334585e-04] [-4.51590086e-04 -6.85678445e-04 6.26334585e-04] [ 4.51590086e-04 -6.85678445e-04 -6.26334585e-04] [-4.51590086e-04 -6.85678445e-04 6.26334585e-04] [ 4.51590086e-04 -6.85678445e-04 -6.26334585e-04] [ 7.27913563e-04 4.67202809e-04 -7.00343742e-04] [-7.27913563e-04 4.67202809e-04 7.00343742e-04] [ 7.27913563e-04 4.67202809e-04 -7.00343742e-04] [-7.27913563e-04 4.67202809e-04 7.00343742e-04] [-7.27913563e-04 -4.67202809e-04 7.00343742e-04] [ 7.27913563e-04 -4.67202809e-04 -7.00343742e-04] [-7.27913563e-04 -4.67202809e-04 7.00343742e-04] [ 7.27913563e-04 -4.67202809e-04 -7.00343742e-04]] stress = [ 1.78036780e-04 -1.54094925e-04 -1.94822532e-04 -2.33063841e-20 -8.50580210e-05 -2.43941198e-20] energy per atom = -6.115040577821762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0