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 21:41:26 -430.881458 61.457733 BFGS: 1 21:41:26 -425.219723 36.521603 BFGS: 2 21:41:27 -430.685875 57.956860 BFGS: 3 21:41:27 -432.613595 39.711207 BFGS: 4 21:41:28 -437.773094 11.831935 BFGS: 5 21:41:29 -438.184618 18.651359 BFGS: 6 21:41:29 -437.642419 11.684077 BFGS: 7 21:41:30 -440.419837 10.094785 BFGS: 8 21:41:30 -441.715919 12.902041 BFGS: 9 21:41:31 -443.302463 5.801547 BFGS: 10 21:41:31 -444.009922 4.655407 BFGS: 11 21:41:32 -442.804951 20.133184 BFGS: 12 21:41:32 -444.255331 3.525606 BFGS: 13 21:41:33 -443.830467 4.940239 BFGS: 14 21:41:34 -444.563164 1.462278 BFGS: 15 21:41:34 -444.616702 0.996430 BFGS: 16 21:41:35 -444.668941 1.477956 BFGS: 17 21:41:35 -444.686850 1.384327 BFGS: 18 21:41:36 -444.705715 0.913119 BFGS: 19 21:41:37 -444.720556 0.424574 BFGS: 20 21:41:37 -444.722214 0.382771 BFGS: 21 21:41:38 -444.727116 0.375880 BFGS: 22 21:41:39 -444.699335 0.827028 BFGS: 23 21:41:39 -444.728886 0.391909 BFGS: 24 21:41:40 -444.731515 0.405474 BFGS: 25 21:41:41 -444.735265 0.367209 BFGS: 26 21:41:41 -444.737411 0.196298 BFGS: 27 21:41:42 -444.739698 0.416350 BFGS: 28 21:41:43 -444.742974 0.409478 BFGS: 29 21:41:43 -444.745403 0.339696 BFGS: 30 21:41:44 -444.751350 0.177620 BFGS: 31 21:41:45 -444.745746 0.460225 BFGS: 32 21:41:45 -444.755577 0.415007 BFGS: 33 21:41:46 -444.735004 0.641607 BFGS: 34 21:41:47 -444.753773 0.204406 BFGS: 35 21:41:47 -444.747124 0.490813 BFGS: 36 21:41:48 -444.762072 0.415300 BFGS: 37 21:41:49 -444.726522 0.688499 BFGS: 38 21:41:50 -444.754037 0.448266 BFGS: 39 21:41:50 -444.736156 0.503699 BFGS: 40 21:41:51 -444.763667 0.428957 BFGS: 41 21:41:52 -444.717778 0.787039 BFGS: 42 21:41:53 -444.754705 0.458273 BFGS: 43 21:41:54 -444.729614 0.545078 BFGS: 44 21:41:54 -444.764911 0.435646 BFGS: 45 21:41:55 -444.712125 0.809741 BFGS: 46 21:41:56 -444.755390 0.464618 BFGS: 47 21:41:57 -444.725345 0.578525 BFGS: 48 21:41:57 -444.766037 0.438380 BFGS: 49 21:41:58 -444.708696 0.809342 BFGS: 50 21:41:59 -444.756186 0.468929 BFGS: 51 21:42:00 -444.722221 0.605534 BFGS: 52 21:42:00 -444.767094 0.440856 BFGS: 53 21:42:01 -444.706304 0.812254 BFGS: 54 21:42:02 -444.757083 0.472245 BFGS: 55 21:42:03 -444.719846 0.629080 BFGS: 56 21:42:04 -444.768152 0.443437 BFGS: 57 21:42:05 -444.704639 0.817224 BFGS: 58 21:42:06 -444.758086 0.474891 BFGS: 59 21:42:06 -444.718062 0.649071 BFGS: 60 21:42:07 -444.769239 0.446076 BFGS: 61 21:42:08 -444.703485 0.822816 BFGS: 62 21:42:08 -444.759185 0.477074 BFGS: 63 21:42:09 -444.716725 0.665925 BFGS: 64 21:42:10 -444.770363 0.448780 BFGS: 65 21:42:11 -444.702699 0.828633 BFGS: 66 21:42:12 -444.760368 0.478929 BFGS: 67 21:42:12 -444.715733 0.680245 BFGS: 68 21:42:13 -444.771522 0.451551 BFGS: 69 21:42:14 -444.702199 0.834463 BFGS: 70 21:42:15 -444.761627 0.480541 BFGS: 71 21:42:15 -444.715022 0.692538 BFGS: 72 21:42:16 -444.772715 0.454379 BFGS: 73 21:42:17 -444.701936 0.840124 BFGS: 74 21:42:18 -444.762954 0.481967 BFGS: 75 21:42:19 -444.714545 0.703183 BFGS: 76 21:42:19 -444.773941 0.457249 BFGS: 77 21:42:20 -444.701879 0.845475 BFGS: 78 21:42:21 -444.764343 0.483243 BFGS: 79 21:42:22 -444.714273 0.712461 BFGS: 80 21:42:23 -444.775198 0.460143 BFGS: 81 21:42:23 -444.702006 0.850418 BFGS: 82 21:42:24 -444.765789 0.484400 BFGS: 83 21:42:25 -444.714181 0.720587 BFGS: 84 21:42:25 -444.776483 0.463045 BFGS: 85 21:42:26 -444.702297 0.854893 BFGS: 86 21:42:27 -444.767287 0.485458 BFGS: 87 21:42:28 -444.714250 0.727724 BFGS: 88 21:42:29 -444.777797 0.465942 BFGS: 89 21:42:30 -444.702740 0.858868 BFGS: 90 21:42:30 -444.768831 0.486437 BFGS: 91 21:42:31 -444.714464 0.734001 BFGS: 92 21:42:32 -444.779138 0.468823 BFGS: 93 21:42:33 -444.703321 0.862333 BFGS: 94 21:42:34 -444.770418 0.487350 BFGS: 95 21:42:34 -444.714811 0.739521 BFGS: 96 21:42:35 -444.780505 0.471679 BFGS: 97 21:42:36 -444.705899 0.851937 BFGS: 98 21:42:37 -444.772314 0.487072 BFGS: 99 21:42:38 -444.716649 0.734114 BFGS: 100 21:42:38 -444.781987 0.473710 BFGS: 101 21:42:39 -444.708832 0.838272 BFGS: 102 21:42:40 -444.774251 0.486548 BFGS: 103 21:42:40 -444.719024 0.725957 BFGS: 104 21:42:41 -444.783555 0.475241 BFGS: 105 21:42:42 -444.711570 0.826481 BFGS: 106 21:42:43 -444.776160 0.486128 BFGS: 107 21:42:44 -444.721399 0.718879 BFGS: 108 21:42:44 -444.785162 0.476636 BFGS: 109 21:42:45 -444.714205 0.816270 BFGS: 110 21:42:46 -444.778069 0.485773 BFGS: 111 21:42:47 -444.723737 0.712726 BFGS: 112 21:42:47 -444.786791 0.478010 BFGS: 113 21:42:48 -444.716775 0.807181 BFGS: 114 21:42:49 -444.779990 0.485468 BFGS: 115 21:42:50 -444.726031 0.707301 BFGS: 116 21:42:51 -444.788435 0.479404 BFGS: 117 21:42:51 -444.719299 0.798940 BFGS: 118 21:42:52 -444.781926 0.485210 BFGS: 119 21:42:53 -444.728284 0.702457 BFGS: 120 21:42:54 -444.790095 0.480832 BFGS: 121 21:42:55 -444.721785 0.791372 BFGS: 122 21:42:55 -444.783877 0.485000 BFGS: 123 21:42:56 -444.730501 0.698088 BFGS: 124 21:42:57 -444.791768 0.482294 BFGS: 125 21:42:58 -444.724241 0.784357 BFGS: 126 21:42:58 -444.785844 0.484839 BFGS: 127 21:42:59 -444.732688 0.694112 BFGS: 128 21:43:00 -444.793457 0.483789 BFGS: 129 21:43:01 -444.726672 0.777808 BFGS: 130 21:43:02 -444.787827 0.484729 BFGS: 131 21:43:03 -444.734850 0.690468 BFGS: 132 21:43:03 -444.795160 0.485314 BFGS: 133 21:43:04 -444.729081 0.771659 BFGS: 134 21:43:05 -444.789826 0.484671 BFGS: 135 21:43:06 -444.736992 0.687107 BFGS: 136 21:43:07 -444.796879 0.486865 BFGS: 137 21:43:07 -444.731472 0.765856 BFGS: 138 21:43:08 -444.791840 0.484665 BFGS: 139 21:43:09 -444.739117 0.683991 BFGS: 140 21:43:10 -444.798615 0.488440 BFGS: 141 21:43:11 -444.733848 0.760357 BFGS: 142 21:43:11 -444.793869 0.484713 BFGS: 143 21:43:12 -444.741230 0.681088 BFGS: 144 21:43:13 -444.800367 0.490034 BFGS: 145 21:43:14 -444.736212 0.755130 BFGS: 146 21:43:15 -444.795867 0.295313 BFGS: 147 21:43:16 -444.792694 0.489881 BFGS: 148 21:43:16 -444.806976 0.283246 BFGS: 149 21:43:17 -444.810378 0.470860 BFGS: 150 21:43:18 -444.809964 0.295322 BFGS: 151 21:43:19 -444.811617 0.288600 BFGS: 152 21:43:20 -444.815374 0.437504 BFGS: 153 21:43:20 -444.819853 0.424743 BFGS: 154 21:43:21 -444.826850 0.212373 BFGS: 155 21:43:22 -444.834721 0.404521 BFGS: 156 21:43:23 -444.839178 0.428414 BFGS: 157 21:43:23 -444.843266 0.279613 BFGS: 158 21:43:24 -444.847196 0.485789 BFGS: 159 21:43:25 -444.850786 0.356047 BFGS: 160 21:43:26 -444.854084 0.542222 BFGS: 161 21:43:26 -444.857296 0.561205 BFGS: 162 21:43:27 -444.860385 0.572041 BFGS: 163 21:43:28 -444.863363 0.574755 BFGS: 164 21:43:29 -444.866240 0.569981 BFGS: 165 21:43:30 -444.868989 0.397758 BFGS: 166 21:43:31 -444.871606 0.543513 BFGS: 167 21:43:31 -444.874146 0.343010 BFGS: 168 21:43:32 -444.876559 0.507979 BFGS: 169 21:43:33 -444.878942 0.493065 BFGS: 170 21:43:34 -444.881271 0.217599 BFGS: 171 21:43:34 -444.883548 0.464656 BFGS: 172 21:43:35 -444.885808 0.172760 BFGS: 173 21:43:36 -444.888062 0.173767 BFGS: 174 21:43:37 -444.890345 0.444296 BFGS: 175 21:43:38 -444.892695 0.194544 BFGS: 176 21:43:39 -444.895110 0.230853 BFGS: 177 21:43:39 -444.897648 0.296696 BFGS: 178 21:43:40 -444.900338 0.524941 BFGS: 179 21:43:41 -444.903198 0.429138 BFGS: 180 21:43:42 -444.906257 0.489249 BFGS: 181 21:43:43 -444.909571 0.542124 BFGS: 182 21:43:44 -444.913180 0.583240 BFGS: 183 21:43:44 -444.917136 0.605571 BFGS: 184 21:43:45 -444.921518 0.594121 BFGS: 185 21:43:46 -444.926102 0.569885 BFGS: 186 21:43:47 -444.926010 0.451527 BFGS: 187 21:43:48 -444.928072 0.345930 BFGS: 188 21:43:48 -444.932691 0.391118 BFGS: 189 21:43:49 -444.932979 0.189188 BFGS: 190 21:43:50 -444.933745 0.269330 BFGS: 191 21:43:51 -444.934880 0.478880 BFGS: 192 21:43:52 -444.936512 0.533395 BFGS: 193 21:43:52 -444.938338 0.482178 BFGS: 194 21:43:53 -444.940101 0.446076 BFGS: 195 21:43:54 -444.941776 0.418309 BFGS: 196 21:43:55 -444.943354 0.398382 BFGS: 197 21:43:55 -444.944837 0.125303 BFGS: 198 21:43:56 -444.946260 0.386979 BFGS: 199 21:43:57 -444.947627 0.146816 BFGS: 200 21:43:58 -444.949070 0.187282 BFGS: 201 21:43:59 -444.950293 0.392740 BFGS: 202 21:44:00 -444.951951 0.412184 BFGS: 203 21:44:01 -444.954131 0.354765 BFGS: 204 21:44:01 -444.957263 0.374883 BFGS: 205 21:44:02 -444.962042 0.318838 BFGS: 206 21:44:03 -444.966366 0.242461 BFGS: 207 21:44:04 -444.970430 0.231768 BFGS: 208 21:44:04 -444.973261 0.479024 BFGS: 209 21:44:05 -444.975145 0.510722 BFGS: 210 21:44:06 -444.976732 0.519298 BFGS: 211 21:44:07 -444.978223 0.518831 BFGS: 212 21:44:08 -444.979674 0.513430 BFGS: 213 21:44:08 -444.981099 0.305324 BFGS: 214 21:44:09 -444.982503 0.502472 BFGS: 215 21:44:10 -444.983869 0.390413 BFGS: 216 21:44:11 -444.985183 0.257229 BFGS: 217 21:44:12 -444.986517 0.242861 BFGS: 218 21:44:13 -444.987866 0.224969 BFGS: 219 21:44:14 -444.989238 0.206715 BFGS: 220 21:44:14 -444.990634 0.188209 BFGS: 221 21:44:15 -444.992057 0.170063 BFGS: 222 21:44:16 -444.993510 0.152618 BFGS: 223 21:44:17 -444.994994 0.136381 BFGS: 224 21:44:18 -444.996509 0.137104 BFGS: 225 21:44:19 -444.998058 0.137329 BFGS: 226 21:44:20 -444.999639 0.137120 BFGS: 227 21:44:20 -445.001254 0.136467 BFGS: 228 21:44:21 -445.002901 0.135407 BFGS: 229 21:44:22 -445.004581 0.133973 BFGS: 230 21:44:23 -445.006292 0.132151 BFGS: 231 21:44:24 -445.008031 0.306994 BFGS: 232 21:44:24 -445.009744 0.128170 BFGS: 233 21:44:25 -445.011499 0.125440 BFGS: 234 21:44:26 -445.013281 0.136581 BFGS: 235 21:44:27 -445.015083 0.321281 BFGS: 236 21:44:27 -445.016886 0.159919 BFGS: 237 21:44:28 -445.018717 0.170528 BFGS: 238 21:44:29 -445.020562 0.333526 BFGS: 239 21:44:30 -445.022415 0.192029 BFGS: 240 21:44:31 -445.024282 0.340733 BFGS: 241 21:44:32 -445.026152 0.210492 BFGS: 242 21:44:33 -445.028036 0.346433 BFGS: 243 21:44:33 -445.029916 0.225344 BFGS: 244 21:44:34 -445.031807 0.230915 BFGS: 245 21:44:35 -445.033699 0.356937 BFGS: 246 21:44:35 -445.035585 0.360367 BFGS: 247 21:44:36 -445.037464 0.240781 BFGS: 248 21:44:37 -445.039337 0.364211 BFGS: 249 21:44:38 -445.041185 0.238716 BFGS: 250 21:44:39 -445.043015 0.363569 BFGS: 251 21:44:40 -445.044815 0.361341 BFGS: 252 21:44:41 -445.046582 0.217236 BFGS: 253 21:44:41 -445.048321 0.351751 BFGS: 254 21:44:42 -445.050040 0.344687 BFGS: 255 21:44:43 -445.051702 0.160732 BFGS: 256 21:44:44 -445.052822 0.341855 BFGS: 257 21:44:45 -445.054198 0.347302 BFGS: 258 21:44:46 -445.055336 0.352844 BFGS: 259 21:44:47 -445.056380 0.358313 BFGS: 260 21:44:48 -445.057377 0.363357 BFGS: 261 21:44:49 -445.058324 0.180717 BFGS: 262 21:44:49 -445.059318 0.188559 BFGS: 263 21:44:50 -445.060405 0.351900 BFGS: 264 21:44:51 -445.061718 0.357409 BFGS: 265 21:44:52 -445.063589 0.214743 BFGS: 266 21:44:53 -445.066144 0.357070 BFGS: 267 21:44:53 -445.067979 0.349737 BFGS: 268 21:44:54 -445.069477 0.343020 BFGS: 269 21:44:55 -445.070872 0.336892 BFGS: 270 21:44:56 -445.072225 0.331134 BFGS: 271 21:44:56 -445.073558 0.325873 BFGS: 272 21:44:57 -445.074885 0.321117 BFGS: 273 21:44:58 -445.076213 0.316961 BFGS: 274 21:44:59 -445.077551 0.313453 BFGS: 275 21:45:00 -445.078905 0.310651 BFGS: 276 21:45:01 -445.080282 0.132951 BFGS: 277 21:45:02 -445.081682 0.132673 BFGS: 278 21:45:03 -445.083127 0.134358 BFGS: 279 21:45:04 -445.084631 0.137932 BFGS: 280 21:45:05 -445.086208 0.143182 BFGS: 281 21:45:06 -445.087875 0.149934 BFGS: 282 21:45:06 -445.089651 0.157864 BFGS: 283 21:45:07 -445.091552 0.166712 BFGS: 284 21:45:08 -445.093594 0.176083 BFGS: 285 21:45:09 -445.096036 0.185663 BFGS: 286 21:45:10 -445.098235 0.195507 BFGS: 287 21:45:11 -445.100609 0.200072 BFGS: 288 21:45:12 -445.103159 0.200651 BFGS: 289 21:45:13 -445.105873 0.197684 BFGS: 290 21:45:14 -445.108685 0.192313 BFGS: 291 21:45:15 -445.111565 0.185136 BFGS: 292 21:45:16 -445.114493 0.176752 BFGS: 293 21:45:16 -445.117448 0.167617 BFGS: 294 21:45:17 -445.120409 0.158196 BFGS: 295 21:45:18 -445.123351 0.148973 BFGS: 296 21:45:19 -445.126249 0.140499 BFGS: 297 21:45:19 -445.129071 0.133397 BFGS: 298 21:45:20 -445.131786 0.128310 BFGS: 299 21:45:21 -445.134356 0.125810 BFGS: 300 21:45:22 -445.136743 0.126213 BFGS: 301 21:45:23 -445.138908 0.129436 BFGS: 302 21:45:24 -445.140815 0.134916 BFGS: 303 21:45:25 -445.142423 0.141552 BFGS: 304 21:45:25 -445.143741 0.147689 BFGS: 305 21:45:26 -445.144907 0.151035 BFGS: 306 21:45:27 -445.145930 0.148836 BFGS: 307 21:45:28 -445.147886 0.145906 BFGS: 308 21:45:29 -445.149711 0.154002 BFGS: 309 21:45:30 -445.150989 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0.159992 BFGS: 9867 23:06:03 -445.165656 0.251497 BFGS: 9868 23:06:03 -445.182393 0.175018 BFGS: 9869 23:06:04 -445.173763 0.206469 BFGS: 9870 23:06:04 -445.191482 0.158856 BFGS: 9871 23:06:04 -445.165101 0.253365 BFGS: 9872 23:06:05 -445.182049 0.176400 BFGS: 9873 23:06:05 -445.174198 0.205342 BFGS: 9874 23:06:05 -445.191761 0.158135 BFGS: 9875 23:06:06 -445.164747 0.254408 BFGS: 9876 23:06:06 -445.181830 0.177266 BFGS: 9877 23:06:06 -445.174472 0.204649 BFGS: 9878 23:06:07 -445.191912 0.332597 BFGS: 9879 23:06:07 -445.176781 0.198536 BFGS: 9880 23:06:07 -445.187121 0.156367 BFGS: 9881 23:06:08 -445.167222 0.225566 BFGS: 9882 23:06:08 -445.187322 0.169402 BFGS: 9883 23:06:08 -445.169975 0.231561 BFGS: 9884 23:06:09 -445.185093 0.164076 BFGS: 9885 23:06:09 -445.170152 0.216516 BFGS: 9886 23:06:09 -445.189187 0.164682 BFGS: 9887 23:06:10 -445.167877 0.242148 BFGS: 9888 23:06:10 -445.183780 0.169386 BFGS: 9889 23:06:10 -445.171955 0.211373 BFGS: 9890 23:06:11 -445.190332 0.161783 BFGS: 9891 23:06:11 -445.166525 0.248154 BFGS: 9892 23:06:11 -445.182935 0.172839 BFGS: 9893 23:06:12 -445.173071 0.208322 BFGS: 9894 23:06:12 -445.191042 0.159980 BFGS: 9895 23:06:13 -445.165658 0.251503 BFGS: 9896 23:06:13 -445.182395 0.175032 BFGS: 9897 23:06:13 -445.173766 0.206475 BFGS: 9898 23:06:14 -445.191485 0.158845 BFGS: 9899 23:06:14 -445.165103 0.253370 BFGS: 9900 23:06:14 -445.182051 0.176412 BFGS: 9901 23:06:15 -445.174201 0.205348 BFGS: 9902 23:06:15 -445.191763 0.158124 BFGS: 9903 23:06:15 -445.164750 0.254413 BFGS: 9904 23:06:16 -445.181833 0.177279 BFGS: 9905 23:06:16 -445.174474 0.204658 BFGS: 9906 23:06:16 -445.191915 0.332591 BFGS: 9907 23:06:17 -445.176776 0.198577 BFGS: 9908 23:06:17 -445.187121 0.156385 BFGS: 9909 23:06:17 -445.167229 0.225574 BFGS: 9910 23:06:18 -445.187327 0.169386 BFGS: 9911 23:06:18 -445.169976 0.231577 BFGS: 9912 23:06:18 -445.185094 0.164093 BFGS: 9913 23:06:19 -445.170157 0.216525 BFGS: 9914 23:06:19 -445.189191 0.164669 BFGS: 9915 23:06:19 -445.167879 0.242156 BFGS: 9916 23:06:20 -445.183781 0.169401 BFGS: 9917 23:06:20 -445.171960 0.211380 BFGS: 9918 23:06:20 -445.190335 0.161771 BFGS: 9919 23:06:21 -445.166527 0.248160 BFGS: 9920 23:06:21 -445.182937 0.172853 BFGS: 9921 23:06:21 -445.173075 0.208328 BFGS: 9922 23:06:22 -445.191045 0.159969 BFGS: 9923 23:06:22 -445.165660 0.251509 BFGS: 9924 23:06:23 -445.182398 0.175045 BFGS: 9925 23:06:23 -445.173770 0.206482 BFGS: 9926 23:06:23 -445.191488 0.158834 BFGS: 9927 23:06:24 -445.165106 0.253375 BFGS: 9928 23:06:24 -445.182054 0.176425 BFGS: 9929 23:06:24 -445.174205 0.205355 BFGS: 9930 23:06:25 -445.191766 0.158114 BFGS: 9931 23:06:25 -445.164753 0.254417 BFGS: 9932 23:06:25 -445.181835 0.177291 BFGS: 9933 23:06:26 -445.174477 0.204665 BFGS: 9934 23:06:26 -445.191919 0.332584 BFGS: 9935 23:06:26 -445.176773 0.198617 BFGS: 9936 23:06:27 -445.187121 0.156403 BFGS: 9937 23:06:27 -445.167235 0.225586 BFGS: 9938 23:06:27 -445.187331 0.169372 BFGS: 9939 23:06:28 -445.169976 0.231590 BFGS: 9940 23:06:28 -445.185095 0.164109 BFGS: 9941 23:06:28 -445.170162 0.216532 BFGS: 9942 23:06:29 -445.189195 0.164655 BFGS: 9943 23:06:29 -445.167880 0.242165 BFGS: 9944 23:06:29 -445.183783 0.169416 BFGS: 9945 23:06:30 -445.171964 0.211388 BFGS: 9946 23:06:30 -445.190339 0.161759 BFGS: 9947 23:06:31 -445.166529 0.248165 BFGS: 9948 23:06:31 -445.182939 0.172866 BFGS: 9949 23:06:31 -445.173079 0.208335 BFGS: 9950 23:06:32 -445.191048 0.159957 BFGS: 9951 23:06:32 -445.165663 0.251513 BFGS: 9952 23:06:32 -445.182400 0.175058 BFGS: 9953 23:06:33 -445.173773 0.206489 BFGS: 9954 23:06:33 -445.191491 0.158823 BFGS: 9955 23:06:33 -445.165109 0.253379 BFGS: 9956 23:06:34 -445.182056 0.176437 BFGS: 9957 23:06:34 -445.174208 0.205363 BFGS: 9958 23:06:34 -445.191769 0.158103 BFGS: 9959 23:06:35 -445.164756 0.254421 BFGS: 9960 23:06:35 -445.181838 0.177303 BFGS: 9961 23:06:36 -445.174481 0.204672 BFGS: 9962 23:06:36 -445.191922 0.332578 BFGS: 9963 23:06:36 -445.176769 0.198657 BFGS: 9964 23:06:37 -445.187122 0.156421 BFGS: 9965 23:06:37 -445.167242 0.225596 BFGS: 9966 23:06:37 -445.187336 0.169357 BFGS: 9967 23:06:38 -445.169977 0.231605 BFGS: 9968 23:06:38 -445.185096 0.164126 BFGS: 9969 23:06:38 -445.170167 0.216541 BFGS: 9970 23:06:39 -445.189199 0.164642 BFGS: 9971 23:06:39 -445.167882 0.242173 BFGS: 9972 23:06:40 -445.183785 0.169431 BFGS: 9973 23:06:40 -445.171968 0.211395 BFGS: 9974 23:06:40 -445.190342 0.161747 BFGS: 9975 23:06:41 -445.166531 0.248171 BFGS: 9976 23:06:41 -445.182941 0.172880 BFGS: 9977 23:06:41 -445.173083 0.208342 BFGS: 9978 23:06:42 -445.191051 0.159946 BFGS: 9979 23:06:42 -445.165665 0.251517 BFGS: 9980 23:06:42 -445.182402 0.175071 BFGS: 9981 23:06:43 -445.173777 0.206497 BFGS: 9982 23:06:43 -445.191494 0.158812 BFGS: 9983 23:06:43 -445.165111 0.253382 BFGS: 9984 23:06:44 -445.182059 0.176450 BFGS: 9985 23:06:44 -445.174211 0.205371 BFGS: 9986 23:06:45 -445.191772 0.158092 BFGS: 9987 23:06:45 -445.164759 0.254423 BFGS: 9988 23:06:45 -445.181841 0.177315 BFGS: 9989 23:06:46 -445.174484 0.204682 BFGS: 9990 23:06:46 -445.191926 0.332572 BFGS: 9991 23:06:46 -445.176765 0.198696 BFGS: 9992 23:06:47 -445.187122 0.156438 BFGS: 9993 23:06:47 -445.167248 0.225608 BFGS: 9994 23:06:47 -445.187341 0.169342 BFGS: 9995 23:06:48 -445.169977 0.231618 BFGS: 9996 23:06:48 -445.185097 0.164142 BFGS: 9997 23:06:49 -445.170172 0.216550 BFGS: 9998 23:06:49 -445.189203 0.164629 BFGS: 9999 23:06:49 -445.167883 0.242180 BFGS: 10000 23:06:50 -445.183787 0.169446 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