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 22:13:06 -430.881458 61.457733 BFGS: 1 22:13:07 -425.219723 36.521603 BFGS: 2 22:13:08 -430.685875 57.956860 BFGS: 3 22:13:08 -432.613595 39.711207 BFGS: 4 22:13:08 -437.773094 11.831935 BFGS: 5 22:13:08 -438.184618 18.651359 BFGS: 6 22:13:08 -437.642419 11.684077 BFGS: 7 22:13:09 -440.419837 10.094785 BFGS: 8 22:13:09 -441.715919 12.902041 BFGS: 9 22:13:09 -443.302463 5.801547 BFGS: 10 22:13:09 -444.009922 4.655407 BFGS: 11 22:13:10 -442.804951 20.133183 BFGS: 12 22:13:10 -444.255331 3.525606 BFGS: 13 22:13:11 -443.830467 4.940239 BFGS: 14 22:13:12 -444.563164 1.462278 BFGS: 15 22:13:14 -444.616702 0.996430 BFGS: 16 22:13:14 -444.668941 1.477956 BFGS: 17 22:13:15 -444.686850 1.384327 BFGS: 18 22:13:16 -444.705715 0.913119 BFGS: 19 22:13:17 -444.720556 0.424574 BFGS: 20 22:13:18 -444.722214 0.382771 BFGS: 21 22:13:19 -444.727116 0.375880 BFGS: 22 22:13:19 -444.699335 0.827028 BFGS: 23 22:13:20 -444.728886 0.391909 BFGS: 24 22:13:21 -444.731515 0.405474 BFGS: 25 22:13:22 -444.735265 0.367209 BFGS: 26 22:13:22 -444.737411 0.196298 BFGS: 27 22:13:23 -444.739698 0.416350 BFGS: 28 22:13:23 -444.742974 0.409478 BFGS: 29 22:13:24 -444.745403 0.339697 BFGS: 30 22:13:24 -444.751350 0.177620 BFGS: 31 22:13:25 -444.745746 0.460225 BFGS: 32 22:13:25 -444.755577 0.415007 BFGS: 33 22:13:26 -444.735004 0.641607 BFGS: 34 22:13:26 -444.753773 0.204406 BFGS: 35 22:13:27 -444.747124 0.490813 BFGS: 36 22:13:27 -444.762072 0.415300 BFGS: 37 22:13:28 -444.726522 0.688499 BFGS: 38 22:13:28 -444.754037 0.448266 BFGS: 39 22:13:29 -444.736156 0.503699 BFGS: 40 22:13:29 -444.763667 0.428958 BFGS: 41 22:13:30 -444.717778 0.787038 BFGS: 42 22:13:31 -444.754705 0.458273 BFGS: 43 22:13:31 -444.729614 0.545078 BFGS: 44 22:13:32 -444.764911 0.435646 BFGS: 45 22:13:32 -444.712125 0.809740 BFGS: 46 22:13:33 -444.755390 0.464618 BFGS: 47 22:13:34 -444.725345 0.578525 BFGS: 48 22:13:35 -444.766037 0.438380 BFGS: 49 22:13:36 -444.708696 0.809341 BFGS: 50 22:13:36 -444.756186 0.468929 BFGS: 51 22:13:37 -444.722221 0.605534 BFGS: 52 22:13:38 -444.767094 0.440856 BFGS: 53 22:13:38 -444.706304 0.812254 BFGS: 54 22:13:38 -444.757083 0.472245 BFGS: 55 22:13:39 -444.719846 0.629080 BFGS: 56 22:13:39 -444.768152 0.443437 BFGS: 57 22:13:40 -444.704639 0.817223 BFGS: 58 22:13:40 -444.758086 0.474891 BFGS: 59 22:13:40 -444.718062 0.649072 BFGS: 60 22:13:41 -444.769239 0.446076 BFGS: 61 22:13:41 -444.703485 0.822815 BFGS: 62 22:13:41 -444.759185 0.477074 BFGS: 63 22:13:42 -444.716725 0.665925 BFGS: 64 22:13:42 -444.770363 0.448780 BFGS: 65 22:13:42 -444.702699 0.828633 BFGS: 66 22:13:43 -444.760368 0.478929 BFGS: 67 22:13:44 -444.715733 0.680245 BFGS: 68 22:13:45 -444.771522 0.451551 BFGS: 69 22:13:45 -444.702199 0.834462 BFGS: 70 22:13:46 -444.761627 0.480541 BFGS: 71 22:13:46 -444.715021 0.692538 BFGS: 72 22:13:47 -444.772715 0.454379 BFGS: 73 22:13:48 -444.701936 0.840124 BFGS: 74 22:13:48 -444.762954 0.481967 BFGS: 75 22:13:49 -444.714545 0.703183 BFGS: 76 22:13:49 -444.773941 0.457249 BFGS: 77 22:13:50 -444.701879 0.845475 BFGS: 78 22:13:51 -444.764343 0.483243 BFGS: 79 22:13:51 -444.714273 0.712461 BFGS: 80 22:13:52 -444.775197 0.460143 BFGS: 81 22:13:53 -444.702006 0.850418 BFGS: 82 22:13:53 -444.765789 0.484400 BFGS: 83 22:13:54 -444.714181 0.720587 BFGS: 84 22:13:55 -444.776483 0.463045 BFGS: 85 22:13:56 -444.702297 0.854893 BFGS: 86 22:13:56 -444.767287 0.485458 BFGS: 87 22:13:57 -444.714250 0.727724 BFGS: 88 22:13:58 -444.777797 0.465942 BFGS: 89 22:13:59 -444.702740 0.858868 BFGS: 90 22:13:59 -444.768831 0.486437 BFGS: 91 22:14:00 -444.714464 0.734001 BFGS: 92 22:14:00 -444.779138 0.468823 BFGS: 93 22:14:01 -444.703321 0.862333 BFGS: 94 22:14:01 -444.770418 0.487350 BFGS: 95 22:14:03 -444.714811 0.739521 BFGS: 96 22:14:04 -444.780505 0.471679 BFGS: 97 22:14:05 -444.705899 0.851937 BFGS: 98 22:14:06 -444.772314 0.487072 BFGS: 99 22:14:06 -444.716649 0.734114 BFGS: 100 22:14:07 -444.781987 0.473710 BFGS: 101 22:14:07 -444.708832 0.838272 BFGS: 102 22:14:08 -444.774251 0.486548 BFGS: 103 22:14:09 -444.719024 0.725957 BFGS: 104 22:14:10 -444.783555 0.475241 BFGS: 105 22:14:11 -444.711570 0.826481 BFGS: 106 22:14:11 -444.776160 0.486128 BFGS: 107 22:14:12 -444.721399 0.718879 BFGS: 108 22:14:12 -444.785162 0.476636 BFGS: 109 22:14:12 -444.714205 0.816270 BFGS: 110 22:14:13 -444.778069 0.485773 BFGS: 111 22:14:13 -444.723737 0.712726 BFGS: 112 22:14:13 -444.786791 0.478010 BFGS: 113 22:14:14 -444.716775 0.807181 BFGS: 114 22:14:14 -444.779990 0.485468 BFGS: 115 22:14:15 -444.726031 0.707301 BFGS: 116 22:14:16 -444.788435 0.479404 BFGS: 117 22:14:17 -444.719299 0.798940 BFGS: 118 22:14:17 -444.781926 0.485210 BFGS: 119 22:14:18 -444.728284 0.702457 BFGS: 120 22:14:18 -444.790095 0.480832 BFGS: 121 22:14:19 -444.721785 0.791372 BFGS: 122 22:14:19 -444.783877 0.485000 BFGS: 123 22:14:20 -444.730501 0.698088 BFGS: 124 22:14:20 -444.791768 0.482294 BFGS: 125 22:14:21 -444.724241 0.784357 BFGS: 126 22:14:22 -444.785844 0.484839 BFGS: 127 22:14:22 -444.732688 0.694112 BFGS: 128 22:14:22 -444.793457 0.483789 BFGS: 129 22:14:23 -444.726672 0.777808 BFGS: 130 22:14:23 -444.787827 0.484729 BFGS: 131 22:14:24 -444.734850 0.690468 BFGS: 132 22:14:24 -444.795160 0.485314 BFGS: 133 22:14:25 -444.729081 0.771659 BFGS: 134 22:14:25 -444.789826 0.484671 BFGS: 135 22:14:26 -444.736992 0.687107 BFGS: 136 22:14:26 -444.796879 0.486865 BFGS: 137 22:14:27 -444.731472 0.765856 BFGS: 138 22:14:27 -444.791840 0.484665 BFGS: 139 22:14:28 -444.739117 0.683991 BFGS: 140 22:14:28 -444.798615 0.488440 BFGS: 141 22:14:29 -444.733848 0.760357 BFGS: 142 22:14:30 -444.793869 0.484713 BFGS: 143 22:14:31 -444.741230 0.681088 BFGS: 144 22:14:31 -444.800367 0.490034 BFGS: 145 22:14:32 -444.736212 0.755130 BFGS: 146 22:14:32 -444.795867 0.295313 BFGS: 147 22:14:33 -444.792694 0.489881 BFGS: 148 22:14:33 -444.806976 0.283246 BFGS: 149 22:14:34 -444.810378 0.470860 BFGS: 150 22:14:34 -444.809964 0.295322 BFGS: 151 22:14:35 -444.811617 0.288600 BFGS: 152 22:14:36 -444.815374 0.437504 BFGS: 153 22:14:36 -444.819853 0.424744 BFGS: 154 22:14:36 -444.826850 0.212373 BFGS: 155 22:14:36 -444.834721 0.404521 BFGS: 156 22:14:37 -444.839178 0.428414 BFGS: 157 22:14:37 -444.843266 0.279612 BFGS: 158 22:14:38 -444.847196 0.485789 BFGS: 159 22:14:39 -444.850786 0.356047 BFGS: 160 22:14:40 -444.854084 0.542222 BFGS: 161 22:14:40 -444.857296 0.561205 BFGS: 162 22:14:41 -444.860385 0.572041 BFGS: 163 22:14:41 -444.863363 0.574755 BFGS: 164 22:14:42 -444.866240 0.569981 BFGS: 165 22:14:42 -444.868989 0.397758 BFGS: 166 22:14:43 -444.871606 0.543514 BFGS: 167 22:14:44 -444.874146 0.343010 BFGS: 168 22:14:44 -444.876559 0.507979 BFGS: 169 22:14:45 -444.878942 0.493065 BFGS: 170 22:14:45 -444.881271 0.217599 BFGS: 171 22:14:46 -444.883548 0.464653 BFGS: 172 22:14:46 -444.885807 0.172760 BFGS: 173 22:14:47 -444.888062 0.173762 BFGS: 174 22:14:47 -444.890345 0.444297 BFGS: 175 22:14:48 -444.892695 0.194544 BFGS: 176 22:14:48 -444.895110 0.230853 BFGS: 177 22:14:49 -444.897648 0.296726 BFGS: 178 22:14:51 -444.900338 0.524739 BFGS: 179 22:14:52 -444.903198 0.429137 BFGS: 180 22:14:53 -444.906257 0.489249 BFGS: 181 22:14:53 -444.909571 0.542123 BFGS: 182 22:14:54 -444.913180 0.583239 BFGS: 183 22:14:54 -444.917136 0.605570 BFGS: 184 22:14:55 -444.921518 0.594123 BFGS: 185 22:14:55 -444.926102 0.569884 BFGS: 186 22:14:56 -444.926010 0.451527 BFGS: 187 22:14:56 -444.928072 0.345930 BFGS: 188 22:14:57 -444.932691 0.391118 BFGS: 189 22:14:57 -444.932979 0.189192 BFGS: 190 22:14:58 -444.933745 0.269332 BFGS: 191 22:14:58 -444.934880 0.478883 BFGS: 192 22:14:59 -444.936512 0.533395 BFGS: 193 22:15:00 -444.938339 0.482175 BFGS: 194 22:15:00 -444.940101 0.446072 BFGS: 195 22:15:01 -444.941776 0.418306 BFGS: 196 22:15:01 -444.943354 0.398390 BFGS: 197 22:15:02 -444.944837 0.125299 BFGS: 198 22:15:02 -444.946260 0.386978 BFGS: 199 22:15:03 -444.947627 0.146822 BFGS: 200 22:15:03 -444.949070 0.187291 BFGS: 201 22:15:04 -444.950293 0.392743 BFGS: 202 22:15:04 -444.951951 0.412188 BFGS: 203 22:15:05 -444.954131 0.354772 BFGS: 204 22:15:05 -444.957264 0.374872 BFGS: 205 22:15:06 -444.962042 0.318820 BFGS: 206 22:15:06 -444.966366 0.242452 BFGS: 207 22:15:07 -444.970430 0.231786 BFGS: 208 22:15:07 -444.973262 0.479040 BFGS: 209 22:15:08 -444.975145 0.510730 BFGS: 210 22:15:08 -444.976732 0.519302 BFGS: 211 22:15:09 -444.978224 0.518833 BFGS: 212 22:15:10 -444.979674 0.513429 BFGS: 213 22:15:10 -444.981100 0.305319 BFGS: 214 22:15:11 -444.982503 0.502460 BFGS: 215 22:15:11 -444.983869 0.390406 BFGS: 216 22:15:12 -444.985183 0.257221 BFGS: 217 22:15:13 -444.986517 0.242851 BFGS: 218 22:15:13 -444.987867 0.224957 BFGS: 219 22:15:14 -444.989238 0.206705 BFGS: 220 22:15:14 -444.990634 0.188201 BFGS: 221 22:15:15 -444.992057 0.170053 BFGS: 222 22:15:16 -444.993510 0.152606 BFGS: 223 22:15:16 -444.994994 0.136390 BFGS: 224 22:15:17 -444.996510 0.137098 BFGS: 225 22:15:17 -444.998058 0.137328 BFGS: 226 22:15:17 -444.999640 0.137114 BFGS: 227 22:15:18 -445.001254 0.136465 BFGS: 228 22:15:18 -445.002902 0.135414 BFGS: 229 22:15:19 -445.004581 0.133961 BFGS: 230 22:15:19 -445.006292 0.132160 BFGS: 231 22:15:20 -445.008031 0.306991 BFGS: 232 22:15:21 -445.009745 0.128165 BFGS: 233 22:15:22 -445.011499 0.125440 BFGS: 234 22:15:22 -445.013281 0.136591 BFGS: 235 22:15:23 -445.015084 0.321284 BFGS: 236 22:15:23 -445.016887 0.159924 BFGS: 237 22:15:24 -445.018717 0.170533 BFGS: 238 22:15:25 -445.020563 0.333529 BFGS: 239 22:15:25 -445.022415 0.192042 BFGS: 240 22:15:25 -445.024283 0.340736 BFGS: 241 22:15:26 -445.026152 0.210499 BFGS: 242 22:15:26 -445.028037 0.346399 BFGS: 243 22:15:27 -445.029916 0.225350 BFGS: 244 22:15:27 -445.031808 0.230918 BFGS: 245 22:15:28 -445.033699 0.356941 BFGS: 246 22:15:28 -445.035586 0.360324 BFGS: 247 22:15:29 -445.037464 0.240785 BFGS: 248 22:15:29 -445.039337 0.364212 BFGS: 249 22:15:30 -445.041186 0.238715 BFGS: 250 22:15:31 -445.043016 0.363567 BFGS: 251 22:15:31 -445.044815 0.360775 BFGS: 252 22:15:31 -445.046583 0.217231 BFGS: 253 22:15:32 -445.048322 0.351746 BFGS: 254 22:15:33 -445.050040 0.344685 BFGS: 255 22:15:33 -445.051702 0.160705 BFGS: 256 22:15:34 -445.052822 0.341856 BFGS: 257 22:15:34 -445.054198 0.347306 BFGS: 258 22:15:35 -445.055337 0.352849 BFGS: 259 22:15:35 -445.056380 0.358317 BFGS: 260 22:15:36 -445.057377 0.358294 BFGS: 261 22:15:36 -445.058325 0.180686 BFGS: 262 22:15:37 -445.059318 0.188543 BFGS: 263 22:15:37 -445.060405 0.351891 BFGS: 264 22:15:38 -445.061718 0.357414 BFGS: 265 22:15:38 -445.063590 0.214423 BFGS: 266 22:15:39 -445.066144 0.357085 BFGS: 267 22:15:39 -445.067980 0.349747 BFGS: 268 22:15:39 -445.069478 0.343029 BFGS: 269 22:15:40 -445.070873 0.336900 BFGS: 270 22:15:40 -445.072225 0.331144 BFGS: 271 22:15:41 -445.073559 0.325878 BFGS: 272 22:15:41 -445.074885 0.321121 BFGS: 273 22:15:42 -445.076214 0.316964 BFGS: 274 22:15:42 -445.077551 0.313455 BFGS: 275 22:15:42 -445.078906 0.310652 BFGS: 276 22:15:43 -445.080283 0.132950 BFGS: 277 22:15:43 -445.081683 0.132670 BFGS: 278 22:15:44 -445.083128 0.134356 BFGS: 279 22:15:44 -445.084632 0.137930 BFGS: 280 22:15:45 -445.086209 0.143181 BFGS: 281 22:15:45 -445.087877 0.149935 BFGS: 282 22:15:46 -445.089652 0.157865 BFGS: 283 22:15:46 -445.091553 0.166716 BFGS: 284 22:15:47 -445.093595 0.176091 BFGS: 285 22:15:47 -445.096037 0.185673 BFGS: 286 22:15:48 -445.098237 0.195518 BFGS: 287 22:15:48 -445.100610 0.200082 BFGS: 288 22:15:48 -445.103161 0.200657 BFGS: 289 22:15:49 -445.105875 0.197687 BFGS: 290 22:15:49 -445.108688 0.192313 BFGS: 291 22:15:50 -445.111568 0.185135 BFGS: 292 22:15:50 -445.114497 0.176752 BFGS: 293 22:15:51 -445.117454 0.167618 BFGS: 294 22:15:51 -445.120416 0.158197 BFGS: 295 22:15:53 -445.123359 0.148978 BFGS: 296 22:15:53 -445.126258 0.140504 BFGS: 297 22:15:54 -445.129082 0.133401 BFGS: 298 22:15:55 -445.131798 0.128314 BFGS: 299 22:15:55 -445.134369 0.125813 BFGS: 300 22:15:56 -445.136757 0.126215 BFGS: 301 22:15:56 -445.138923 0.129436 BFGS: 302 22:15:57 -445.140829 0.134918 BFGS: 303 22:15:57 -445.142437 0.141554 BFGS: 304 22:15:58 -445.143754 0.147690 BFGS: 305 22:15:58 -445.144920 0.151022 BFGS: 306 22:15:59 -445.145943 0.148808 BFGS: 307 22:15:59 -445.147910 0.145919 BFGS: 308 22:16:00 -445.149728 0.154045 BFGS: 309 22:16:00 -445.151005 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0.177406 BFGS: 9867 23:22:35 -445.174609 0.215669 BFGS: 9868 23:22:35 -445.192701 0.158521 BFGS: 9869 23:22:36 -445.167739 0.263472 BFGS: 9870 23:22:36 -445.184729 0.179498 BFGS: 9871 23:22:37 -445.175225 0.213776 BFGS: 9872 23:22:37 -445.193081 0.157428 BFGS: 9873 23:22:38 -445.167252 0.265273 BFGS: 9874 23:22:38 -445.184436 0.180802 BFGS: 9875 23:22:39 -445.175615 0.212614 BFGS: 9876 23:22:39 -445.193319 0.331282 BFGS: 9877 23:22:39 -445.171950 0.241236 BFGS: 9878 23:22:40 -445.187139 0.168638 BFGS: 9879 23:22:40 -445.171988 0.224583 BFGS: 9880 23:22:41 -445.191072 0.163159 BFGS: 9881 23:22:41 -445.169731 0.254125 BFGS: 9882 23:22:42 -445.185946 0.174029 BFGS: 9883 23:22:42 -445.173620 0.218880 BFGS: 9884 23:22:43 -445.192088 0.160280 BFGS: 9885 23:22:43 -445.168512 0.260274 BFGS: 9886 23:22:43 -445.185201 0.177413 BFGS: 9887 23:22:43 -445.174612 0.215689 BFGS: 9888 23:22:43 -445.192704 0.158521 BFGS: 9889 23:22:43 -445.167745 0.263506 BFGS: 9890 23:22:44 -445.184735 0.179507 BFGS: 9891 23:22:44 -445.175228 0.213797 BFGS: 9892 23:22:45 -445.193084 0.157426 BFGS: 9893 23:22:45 -445.167257 0.265308 BFGS: 9894 23:22:45 -445.184442 0.180811 BFGS: 9895 23:22:46 -445.175619 0.212633 BFGS: 9896 23:22:46 -445.193323 0.331463 BFGS: 9897 23:22:47 -445.171961 0.241234 BFGS: 9898 23:22:47 -445.187146 0.168637 BFGS: 9899 23:22:48 -445.171990 0.224614 BFGS: 9900 23:22:48 -445.191075 0.163162 BFGS: 9901 23:22:49 -445.169738 0.254147 BFGS: 9902 23:22:49 -445.185953 0.174033 BFGS: 9903 23:22:49 -445.173623 0.218904 BFGS: 9904 23:22:50 -445.192091 0.160280 BFGS: 9905 23:22:50 -445.168518 0.260303 BFGS: 9906 23:22:51 -445.185207 0.177420 BFGS: 9907 23:22:51 -445.174615 0.215711 BFGS: 9908 23:22:52 -445.192708 0.158519 BFGS: 9909 23:22:52 -445.167750 0.263539 BFGS: 9910 23:22:53 -445.184741 0.179516 BFGS: 9911 23:22:53 -445.175232 0.213817 BFGS: 9912 23:22:53 -445.193088 0.157423 BFGS: 9913 23:22:54 -445.167262 0.265344 BFGS: 9914 23:22:54 -445.184447 0.180821 BFGS: 9915 23:22:55 -445.175623 0.212654 BFGS: 9916 23:22:55 -445.193327 0.156658 BFGS: 9917 23:22:56 -445.166948 0.266409 BFGS: 9918 23:22:56 -445.184260 0.181648 BFGS: 9919 23:22:57 -445.175875 0.211915 BFGS: 9920 23:22:57 -445.193444 0.330777 BFGS: 9921 23:22:58 -445.171895 0.241429 BFGS: 9922 23:22:58 -445.187065 0.169033 BFGS: 9923 23:22:58 -445.172129 0.224298 BFGS: 9924 23:22:59 -445.191159 0.162916 BFGS: 9925 23:22:59 -445.169640 0.254505 BFGS: 9926 23:22:59 -445.185899 0.174302 BFGS: 9927 23:22:59 -445.173718 0.218677 BFGS: 9928 23:23:00 -445.192149 0.160120 BFGS: 9929 23:23:00 -445.168453 0.260560 BFGS: 9930 23:23:01 -445.185173 0.177606 BFGS: 9931 23:23:01 -445.174682 0.215557 BFGS: 9932 23:23:01 -445.192749 0.158413 BFGS: 9933 23:23:02 -445.167707 0.263732 BFGS: 9934 23:23:02 -445.184719 0.179645 BFGS: 9935 23:23:02 -445.175279 0.213717 BFGS: 9936 23:23:03 -445.193118 0.157353 BFGS: 9937 23:23:04 -445.167234 0.265485 BFGS: 9938 23:23:04 -445.184435 0.180912 BFGS: 9939 23:23:04 -445.175656 0.212589 BFGS: 9940 23:23:05 -445.193344 0.331230 BFGS: 9941 23:23:05 -445.171916 0.241542 BFGS: 9942 23:23:06 -445.187134 0.168758 BFGS: 9943 23:23:06 -445.172036 0.224549 BFGS: 9944 23:23:06 -445.191106 0.163097 BFGS: 9945 23:23:07 -445.169721 0.254315 BFGS: 9946 23:23:07 -445.185949 0.174120 BFGS: 9947 23:23:08 -445.173656 0.218873 BFGS: 9948 23:23:09 -445.192115 0.160237 BFGS: 9949 23:23:10 -445.168511 0.260434 BFGS: 9950 23:23:10 -445.185209 0.177483 BFGS: 9951 23:23:11 -445.174640 0.215703 BFGS: 9952 23:23:12 -445.192726 0.158492 BFGS: 9953 23:23:12 -445.167749 0.263642 BFGS: 9954 23:23:13 -445.184747 0.179563 BFGS: 9955 23:23:13 -445.175251 0.213822 BFGS: 9956 23:23:13 -445.193103 0.157405 BFGS: 9957 23:23:14 -445.167265 0.265429 BFGS: 9958 23:23:14 -445.184455 0.180857 BFGS: 9959 23:23:15 -445.175638 0.212668 BFGS: 9960 23:23:16 -445.193339 0.331272 BFGS: 9961 23:23:17 -445.171908 0.241653 BFGS: 9962 23:23:17 -445.187140 0.168762 BFGS: 9963 23:23:17 -445.172037 0.224572 BFGS: 9964 23:23:18 -445.191109 0.163101 BFGS: 9965 23:23:18 -445.169729 0.254341 BFGS: 9966 23:23:19 -445.185956 0.174124 BFGS: 9967 23:23:19 -445.173657 0.218897 BFGS: 9968 23:23:19 -445.192117 0.160240 BFGS: 9969 23:23:20 -445.168518 0.260456 BFGS: 9970 23:23:20 -445.185216 0.177488 BFGS: 9971 23:23:21 -445.174642 0.215725 BFGS: 9972 23:23:21 -445.192729 0.158492 BFGS: 9973 23:23:22 -445.167756 0.263670 BFGS: 9974 23:23:22 -445.184753 0.179569 BFGS: 9975 23:23:22 -445.175253 0.213844 BFGS: 9976 23:23:23 -445.193107 0.157405 BFGS: 9977 23:23:23 -445.167271 0.265460 BFGS: 9978 23:23:24 -445.184462 0.180865 BFGS: 9979 23:23:25 -445.175641 0.212688 BFGS: 9980 23:23:25 -445.193343 0.331278 BFGS: 9981 23:23:26 -445.171898 0.241756 BFGS: 9982 23:23:26 -445.187141 0.168791 BFGS: 9983 23:23:27 -445.172047 0.224572 BFGS: 9984 23:23:28 -445.191117 0.163087 BFGS: 9985 23:23:28 -445.169728 0.254394 BFGS: 9986 23:23:29 -445.185959 0.174147 BFGS: 9987 23:23:29 -445.173665 0.218904 BFGS: 9988 23:23:30 -445.192124 0.160230 BFGS: 9989 23:23:30 -445.168519 0.260503 BFGS: 9990 23:23:31 -445.185219 0.177507 BFGS: 9991 23:23:31 -445.174649 0.215735 BFGS: 9992 23:23:32 -445.192735 0.158485 BFGS: 9993 23:23:32 -445.167758 0.263708 BFGS: 9994 23:23:33 -445.184758 0.179586 BFGS: 9995 23:23:33 -445.175259 0.213856 BFGS: 9996 23:23:34 -445.193112 0.157399 BFGS: 9997 23:23:34 -445.167275 0.265499 BFGS: 9998 23:23:34 -445.184467 0.180880 BFGS: 9999 23:23:34 -445.175647 0.212702 BFGS: 10000 23:23:35 -445.193347 0.331270 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.29552498259077237 eV/Angstrom Maximum stress component: 0.0010092601829042782 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 = [[4.96845528e-01 7.74003215e-32 3.91505952e-01] [5.03154472e-01 0.00000000e+00 6.08494048e-01] [9.96845528e-01 5.00000000e-01 3.91505952e-01] [3.15447159e-03 5.00000000e-01 6.08494048e-01] [1.64458835e-01 0.00000000e+00 2.58377840e-01] [8.35541165e-01 1.64278233e-31 7.41622160e-01] [6.64458835e-01 5.00000000e-01 2.58377840e-01] [3.35541165e-01 5.00000000e-01 7.41622160e-01] [9.84085409e-01 4.24517070e-32 1.88174364e-01] [1.59145911e-02 0.00000000e+00 8.11825636e-01] [4.84085409e-01 5.00000000e-01 1.88174364e-01] [5.15914591e-01 5.00000000e-01 8.11825636e-01] [8.39712468e-01 0.00000000e+00 1.31982826e-01] [1.60287532e-01 0.00000000e+00 8.68017174e-01] [3.39712468e-01 5.00000000e-01 1.31982826e-01] [6.60287532e-01 5.00000000e-01 8.68017174e-01] [6.61291424e-01 0.00000000e+00 6.24132329e-02] [3.38708576e-01 0.00000000e+00 9.37586767e-01] [1.61291424e-01 5.00000000e-01 6.24132329e-02] [8.38708576e-01 5.00000000e-01 9.37586767e-01] [9.14771135e-01 3.43149120e-01 3.58522390e-01] [8.52288654e-02 3.43149120e-01 6.41477610e-01] [4.14771135e-01 8.43149120e-01 3.58522390e-01] [5.85228865e-01 8.43149120e-01 6.41477610e-01] [8.52288654e-02 6.56850880e-01 6.41477610e-01] [9.14771135e-01 6.56850880e-01 3.58522390e-01] [5.85228865e-01 1.56850880e-01 6.41477610e-01] [4.14771135e-01 1.56850880e-01 3.58522390e-01] [7.47476554e-01 3.42544806e-01 2.91363454e-01] [2.52523446e-01 3.42544806e-01 7.08636546e-01] [2.47476554e-01 8.42544806e-01 2.91363454e-01] [7.52523446e-01 8.42544806e-01 7.08636546e-01] [2.52523446e-01 6.57455194e-01 7.08636546e-01] [7.47476554e-01 6.57455194e-01 2.91363454e-01] [7.52523446e-01 1.57455194e-01 7.08636546e-01] [2.47476554e-01 1.57455194e-01 2.91363454e-01] [5.82272439e-01 8.38534471e-01 3.18638889e-02] [4.17727561e-01 8.38534471e-01 9.68136111e-01] [8.22724395e-02 3.38534471e-01 3.18638889e-02] [9.17727561e-01 3.38534471e-01 9.68136111e-01] [4.17727561e-01 1.61465529e-01 9.68136111e-01] [5.82272439e-01 1.61465529e-01 3.18638889e-02] [9.17727561e-01 6.61465529e-01 9.68136111e-01] [8.22724395e-02 6.61465529e-01 3.18638889e-02] [6.62722286e-01 0.00000000e+00 4.58984463e-01] [3.37277714e-01 0.00000000e+00 5.41015537e-01] [1.62722286e-01 5.00000000e-01 4.58984463e-01] [8.37277714e-01 5.00000000e-01 5.41015537e-01] [1.74630147e-03 1.88815049e-01 3.93788629e-01] [9.98253699e-01 1.88815049e-01 6.06211371e-01] [5.01746301e-01 6.88815049e-01 3.93788629e-01] [4.98253699e-01 6.88815049e-01 6.06211371e-01] [9.98253699e-01 8.11184951e-01 6.06211371e-01] [1.74630147e-03 8.11184951e-01 3.93788629e-01] [4.98253699e-01 3.11184951e-01 6.06211371e-01] [5.01746301e-01 3.11184951e-01 3.93788629e-01] [6.63844553e-01 1.91422276e-01 2.57421362e-01] [3.36155447e-01 1.91422276e-01 7.42578638e-01] [1.63844553e-01 6.91422276e-01 2.57421362e-01] [8.36155447e-01 6.91422276e-01 7.42578638e-01] [3.36155447e-01 8.08577724e-01 7.42578638e-01] [6.63844553e-01 8.08577724e-01 2.57421362e-01] [8.36155447e-01 3.08577724e-01 7.42578638e-01] [1.63844553e-01 3.08577724e-01 2.57421362e-01] [6.70751521e-01 6.87654538e-01 6.61507756e-02] [3.29248479e-01 6.87654538e-01 9.33849224e-01] [1.70751521e-01 1.87654538e-01 6.61507756e-02] [8.29248479e-01 1.87654538e-01 9.33849224e-01] [3.29248479e-01 3.12345462e-01 9.33849224e-01] [6.70751521e-01 3.12345462e-01 6.61507756e-02] [8.29248479e-01 8.12345462e-01 9.33849224e-01] [1.70751521e-01 8.12345462e-01 6.61507756e-02]] cellpar = Cell([[8.74007272041369, 3.247268994461861e-17, 0.6067957997734233], [2.2747701242497225e-17, 7.8032186238866785, -2.0429006482799217e-17], [-6.684269660375803, -6.041421378233769e-17, 12.783829155267732]]) forces = [[-8.30193714e-03 -5.37615102e-20 7.95653033e-03] [ 8.30193714e-03 5.37615102e-20 -7.95653033e-03] [-8.30193714e-03 -5.37615102e-20 7.95653033e-03] [ 8.30193714e-03 5.37615102e-20 -7.95653033e-03] [ 3.95647341e-02 2.96369708e-19 -5.28709729e-02] [-3.95647341e-02 -2.96369708e-19 5.28709729e-02] [ 3.95647341e-02 2.96369708e-19 -5.28709729e-02] [-3.95647341e-02 -2.96369708e-19 5.28709729e-02] [-1.97173977e-01 -1.38487958e-18 2.29192834e-01] [ 1.97173977e-01 1.38487958e-18 -2.29192834e-01] [-1.97173977e-01 -1.38487958e-18 2.29192834e-01] [ 1.97173977e-01 1.38487958e-18 -2.29192834e-01] [ 2.22491202e-01 1.66181022e-18 -2.95524983e-01] [-2.22491202e-01 -1.66181022e-18 2.95524983e-01] [ 2.22491202e-01 1.66181022e-18 -2.95524983e-01] [-2.22491202e-01 -1.66181022e-18 2.95524983e-01] [-6.77252723e-02 -5.79709921e-19 1.17458841e-01] [ 6.77252723e-02 5.79709921e-19 -1.17458841e-01] [-6.77252723e-02 -5.79709921e-19 1.17458841e-01] [ 6.77252723e-02 5.79709921e-19 -1.17458841e-01] [-1.50570470e-03 4.62325358e-04 2.30725473e-03] [ 1.50570470e-03 4.62325358e-04 -2.30725473e-03] [-1.50570470e-03 4.62325358e-04 2.30725473e-03] [ 1.50570470e-03 4.62325358e-04 -2.30725473e-03] [ 1.50570470e-03 -4.62325358e-04 -2.30725473e-03] [-1.50570470e-03 -4.62325358e-04 2.30725473e-03] [ 1.50570470e-03 -4.62325358e-04 -2.30725473e-03] [-1.50570470e-03 -4.62325358e-04 2.30725473e-03] [-3.09000535e-04 -1.87012737e-04 3.07609626e-04] [ 3.09000535e-04 -1.87012737e-04 -3.07609626e-04] [-3.09000535e-04 -1.87012737e-04 3.07609626e-04] [ 3.09000535e-04 -1.87012737e-04 -3.07609626e-04] [ 3.09000535e-04 1.87012737e-04 -3.07609626e-04] [-3.09000535e-04 1.87012737e-04 3.07609626e-04] [ 3.09000535e-04 1.87012737e-04 -3.07609626e-04] [-3.09000535e-04 1.87012737e-04 3.07609626e-04] [-5.36851263e-04 1.57275571e-04 9.89840212e-04] [ 5.36851263e-04 1.57275571e-04 -9.89840212e-04] [-5.36851263e-04 1.57275571e-04 9.89840212e-04] [ 5.36851263e-04 1.57275571e-04 -9.89840212e-04] [ 5.36851263e-04 -1.57275571e-04 -9.89840212e-04] [-5.36851263e-04 -1.57275571e-04 9.89840212e-04] [ 5.36851263e-04 -1.57275571e-04 -9.89840212e-04] [-5.36851263e-04 -1.57275571e-04 9.89840212e-04] [-4.92074120e-03 -3.06918640e-20 4.27896392e-03] [ 4.92074120e-03 3.06918640e-20 -4.27896392e-03] [-4.92074120e-03 -3.06918640e-20 4.27896392e-03] [ 4.92074120e-03 3.06918640e-20 -4.27896392e-03] [-1.88492827e-04 2.43495254e-04 -1.52084846e-03] [ 1.88492827e-04 2.43495254e-04 1.52084846e-03] [-1.88492827e-04 2.43495254e-04 -1.52084846e-03] [ 1.88492827e-04 2.43495254e-04 1.52084846e-03] [ 1.88492827e-04 -2.43495254e-04 1.52084846e-03] [-1.88492827e-04 -2.43495254e-04 -1.52084846e-03] [ 1.88492827e-04 -2.43495254e-04 1.52084846e-03] [-1.88492827e-04 -2.43495254e-04 -1.52084846e-03] [ 5.50203265e-04 1.01597341e-03 -8.66788796e-04] [-5.50203265e-04 1.01597341e-03 8.66788796e-04] [ 5.50203265e-04 1.01597341e-03 -8.66788796e-04] [-5.50203265e-04 1.01597341e-03 8.66788796e-04] [-5.50203265e-04 -1.01597341e-03 8.66788796e-04] [ 5.50203265e-04 -1.01597341e-03 -8.66788796e-04] [-5.50203265e-04 -1.01597341e-03 8.66788796e-04] [ 5.50203265e-04 -1.01597341e-03 -8.66788796e-04] [ 1.18088439e-03 1.03176559e-03 -1.22120396e-03] [-1.18088439e-03 1.03176559e-03 1.22120396e-03] [ 1.18088439e-03 1.03176559e-03 -1.22120396e-03] [-1.18088439e-03 1.03176559e-03 1.22120396e-03] [-1.18088439e-03 -1.03176559e-03 1.22120396e-03] [ 1.18088439e-03 -1.03176559e-03 -1.22120396e-03] [-1.18088439e-03 -1.03176559e-03 1.22120396e-03] [ 1.18088439e-03 -1.03176559e-03 -1.22120396e-03]] stress = [ 5.28261042e-04 -1.00926018e-03 -2.31257659e-05 -1.13103935e-21 2.00472184e-04 -3.16882839e-21] energy per atom = -6.115173368958385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0