element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 15:11:07 -1226.978082 1.653948 BFGS: 1 15:11:08 -1228.359814 0.898914 BFGS: 2 15:11:09 -1228.779912 0.370066 BFGS: 3 15:11:09 -1228.969821 0.310883 BFGS: 4 15:11:10 -1229.160698 0.319753 BFGS: 5 15:11:11 -1229.350179 0.222571 BFGS: 6 15:11:11 -1229.442449 0.206788 BFGS: 7 15:11:12 -1229.519268 0.202806 BFGS: 8 15:11:13 -1229.554307 0.110269 BFGS: 9 15:11:14 -1229.567557 0.085879 BFGS: 10 15:11:15 -1229.573063 0.059744 BFGS: 11 15:11:16 -1229.578000 0.057573 BFGS: 12 15:11:17 -1229.584335 0.046759 BFGS: 13 15:11:18 -1229.586622 0.045880 BFGS: 14 15:11:19 -1229.588238 0.042289 BFGS: 15 15:11:20 -1229.589752 0.037494 BFGS: 16 15:11:21 -1229.591000 0.043868 BFGS: 17 15:11:21 -1229.591478 0.045689 BFGS: 18 15:11:22 -1229.591613 0.045244 BFGS: 19 15:11:23 -1229.591732 0.044538 BFGS: 20 15:11:24 -1229.592053 0.043093 BFGS: 21 15:11:25 -1229.592806 0.040665 BFGS: 22 15:11:25 -1229.594632 0.040343 BFGS: 23 15:11:26 -1229.597022 0.049951 BFGS: 24 15:11:27 -1229.599643 0.053837 BFGS: 25 15:11:28 -1229.602434 0.054428 BFGS: 26 15:11:29 -1229.605314 0.053549 BFGS: 27 15:11:30 -1229.608218 0.055708 BFGS: 28 15:11:31 -1229.611096 0.056889 BFGS: 29 15:11:31 -1229.613918 0.057332 BFGS: 30 15:11:32 -1229.616664 0.057213 BFGS: 31 15:11:32 -1229.619321 0.056668 BFGS: 32 15:11:33 -1229.621886 0.055793 BFGS: 33 15:11:34 -1229.624356 0.054663 BFGS: 34 15:11:35 -1229.626731 0.053331 BFGS: 35 15:11:36 -1229.629013 0.051835 BFGS: 36 15:11:36 -1229.631204 0.050204 BFGS: 37 15:11:37 -1229.633306 0.048457 BFGS: 38 15:11:38 -1229.635321 0.046611 BFGS: 39 15:11:38 -1229.637252 0.044675 BFGS: 40 15:11:39 -1229.639100 0.042656 BFGS: 41 15:11:40 -1229.640866 0.040560 BFGS: 42 15:11:41 -1229.642553 0.038390 BFGS: 43 15:11:41 -1229.644160 0.036148 BFGS: 44 15:11:42 -1229.645688 0.033836 BFGS: 45 15:11:42 -1229.647137 0.031452 BFGS: 46 15:11:43 -1229.648506 0.030928 BFGS: 47 15:11:43 -1229.649795 0.031913 BFGS: 48 15:11:44 -1229.651002 0.032950 BFGS: 49 15:11:45 -1229.652126 0.034042 BFGS: 50 15:11:46 -1229.653163 0.035192 BFGS: 51 15:11:47 -1229.654111 0.036405 BFGS: 52 15:11:47 -1229.654967 0.037690 BFGS: 53 15:11:48 -1229.655726 0.039062 BFGS: 54 15:11:49 -1229.656385 0.040555 BFGS: 55 15:11:50 -1229.656945 0.042249 BFGS: 56 15:11:50 -1229.657342 0.043631 BFGS: 57 15:11:51 -1229.657691 0.044156 BFGS: 58 15:11:52 -1229.658187 0.043961 BFGS: 59 15:11:53 -1229.658448 0.043074 BFGS: 60 15:11:54 -1229.658657 0.042026 BFGS: 61 15:11:54 -1229.658959 0.040865 BFGS: 62 15:11:55 -1229.659762 0.038757 BFGS: 63 15:11:56 -1229.661549 0.035692 BFGS: 64 15:11:57 -1229.664606 0.032332 BFGS: 65 15:11:57 -1229.666751 0.037719 BFGS: 66 15:11:58 -1229.668731 0.041905 BFGS: 67 15:11:59 -1229.670660 0.045221 BFGS: 68 15:11:59 -1229.672571 0.048009 BFGS: 69 15:11:59 -1229.674480 0.050431 BFGS: 70 15:12:00 -1229.676392 0.052581 BFGS: 71 15:12:00 -1229.678310 0.054519 BFGS: 72 15:12:00 -1229.680236 0.056285 BFGS: 73 15:12:01 -1229.682170 0.057909 BFGS: 74 15:12:01 -1229.684113 0.059412 BFGS: 75 15:12:02 -1229.686063 0.060813 BFGS: 76 15:12:03 -1229.688021 0.062125 BFGS: 77 15:12:04 -1229.689987 0.063358 BFGS: 78 15:12:05 -1229.691960 0.064523 BFGS: 79 15:12:05 -1229.693939 0.065627 BFGS: 80 15:12:06 -1229.695925 0.066677 BFGS: 81 15:12:07 -1229.697916 0.067677 BFGS: 82 15:12:08 -1229.699913 0.068634 BFGS: 83 15:12:09 -1229.701915 0.069550 BFGS: 84 15:12:10 -1229.703922 0.070430 BFGS: 85 15:12:10 -1229.705933 0.071276 BFGS: 86 15:12:11 -1229.707949 0.072092 BFGS: 87 15:12:12 -1229.709968 0.072880 BFGS: 88 15:12:13 -1229.711992 0.073642 BFGS: 89 15:12:14 -1229.714019 0.074380 BFGS: 90 15:12:15 -1229.716050 0.075096 BFGS: 91 15:12:15 -1229.718084 0.075791 BFGS: 92 15:12:16 -1229.720121 0.076467 BFGS: 93 15:12:17 -1229.722161 0.077125 BFGS: 94 15:12:17 -1229.724204 0.077766 BFGS: 95 15:12:18 -1229.726250 0.078392 BFGS: 96 15:12:19 -1229.728298 0.079002 BFGS: 97 15:12:19 -1229.730349 0.079599 BFGS: 98 15:12:20 -1229.732402 0.080182 BFGS: 99 15:12:21 -1229.734457 0.080754 BFGS: 100 15:12:21 -1229.736515 0.081313 BFGS: 101 15:12:22 -1229.738574 0.081861 BFGS: 102 15:12:23 -1229.740636 0.082399 BFGS: 103 15:12:24 -1229.742700 0.082927 BFGS: 104 15:12:25 -1229.744765 0.083445 BFGS: 105 15:12:26 -1229.746833 0.083955 BFGS: 106 15:12:26 -1229.748902 0.084455 BFGS: 107 15:12:27 -1229.750973 0.084947 BFGS: 108 15:12:28 -1229.753045 0.085432 BFGS: 109 15:12:29 -1229.755119 0.085908 BFGS: 110 15:12:29 -1229.757195 0.086378 BFGS: 111 15:12:31 -1229.759272 0.086840 BFGS: 112 15:12:32 -1229.761351 0.087296 BFGS: 113 15:12:33 -1229.763431 0.087745 BFGS: 114 15:12:34 -1229.765512 0.088188 BFGS: 115 15:12:34 -1229.767594 0.088625 BFGS: 116 15:12:34 -1229.769678 0.089056 BFGS: 117 15:12:34 -1229.771763 0.089481 BFGS: 118 15:12:35 -1229.773849 0.089901 BFGS: 119 15:12:35 -1229.775936 0.090315 BFGS: 120 15:12:35 -1229.778025 0.090724 BFGS: 121 15:12:35 -1229.780114 0.091129 BFGS: 122 15:12:35 -1229.782204 0.091528 BFGS: 123 15:12:36 -1229.784296 0.091923 BFGS: 124 15:12:36 -1229.786388 0.092312 BFGS: 125 15:12:36 -1229.788481 0.092698 BFGS: 126 15:12:36 -1229.790575 0.093079 BFGS: 127 15:12:36 -1229.792670 0.093455 BFGS: 128 15:12:37 -1229.794766 0.093828 BFGS: 129 15:12:37 -1229.796862 0.094196 BFGS: 130 15:12:37 -1229.798959 0.094560 BFGS: 131 15:12:37 -1229.801054 0.094921 BFGS: 132 15:12:37 -1229.803134 0.095236 BFGS: 133 15:12:38 -1229.805200 0.095516 BFGS: 134 15:12:38 -1229.807253 0.095784 BFGS: 135 15:12:38 -1229.809295 0.096042 BFGS: 136 15:12:38 -1229.811327 0.096292 BFGS: 137 15:12:38 -1229.813350 0.096532 BFGS: 138 15:12:39 -1229.815363 0.096763 BFGS: 139 15:12:39 -1229.817367 0.096985 BFGS: 140 15:12:39 -1229.819361 0.097197 BFGS: 141 15:12:39 -1229.821347 0.097401 BFGS: 142 15:12:39 -1229.823325 0.097596 BFGS: 143 15:12:39 -1229.825294 0.097782 BFGS: 144 15:12:40 -1229.827254 0.097959 BFGS: 145 15:12:40 -1229.829207 0.098128 BFGS: 146 15:12:40 -1229.831151 0.098288 BFGS: 147 15:12:40 -1229.833087 0.098440 BFGS: 148 15:12:41 -1229.835015 0.098585 BFGS: 149 15:12:41 -1229.836936 0.098721 BFGS: 150 15:12:41 -1229.838848 0.098850 BFGS: 151 15:12:42 -1229.840754 0.098972 BFGS: 152 15:12:43 -1229.842651 0.099086 BFGS: 153 15:12:44 -1229.844542 0.099194 BFGS: 154 15:12:44 -1229.846425 0.099294 BFGS: 155 15:12:45 -1229.848301 0.099388 BFGS: 156 15:12:46 -1229.850170 0.099476 BFGS: 157 15:12:46 -1229.852033 0.099557 BFGS: 158 15:12:47 -1229.853888 0.099632 BFGS: 159 15:12:48 -1229.855737 0.099701 BFGS: 160 15:12:48 -1229.857579 0.099764 BFGS: 161 15:12:49 -1229.859414 0.099822 BFGS: 162 15:12:49 -1229.861244 0.099875 BFGS: 163 15:12:49 -1229.863067 0.099922 BFGS: 164 15:12:49 -1229.864883 0.099964 BFGS: 165 15:12:49 -1229.866694 0.100002 BFGS: 166 15:12:49 -1229.868499 0.100035 BFGS: 167 15:12:50 -1229.870298 0.100063 BFGS: 168 15:12:50 -1229.872091 0.100087 BFGS: 169 15:12:50 -1229.873879 0.100107 BFGS: 170 15:12:51 -1229.875661 0.100123 BFGS: 171 15:12:52 -1229.877438 0.100135 BFGS: 172 15:12:53 -1229.879209 0.100144 BFGS: 173 15:12:53 -1229.880975 0.100149 BFGS: 174 15:12:54 -1229.882736 0.100151 BFGS: 175 15:12:55 -1229.884493 0.100150 BFGS: 176 15:12:56 -1229.886244 0.100145 BFGS: 177 15:12:56 -1229.887990 0.100138 BFGS: 178 15:12:57 -1229.889732 0.100129 BFGS: 179 15:12:58 -1229.891469 0.100117 BFGS: 180 15:12:58 -1229.893202 0.100102 BFGS: 181 15:12:59 -1229.894931 0.100086 BFGS: 182 15:13:00 -1229.896655 0.100067 BFGS: 183 15:13:00 -1229.898375 0.100047 BFGS: 184 15:13:01 -1229.900091 0.100025 BFGS: 185 15:13:02 -1229.901803 0.100001 BFGS: 186 15:13:03 -1229.903511 0.099976 BFGS: 187 15:13:04 -1229.905216 0.099950 BFGS: 188 15:13:04 -1229.906917 0.099922 BFGS: 189 15:13:05 -1229.908614 0.099894 BFGS: 190 15:13:06 -1229.910308 0.099865 BFGS: 191 15:13:07 -1229.911999 0.099835 BFGS: 192 15:13:08 -1229.913686 0.099804 BFGS: 193 15:13:09 -1229.915371 0.099773 BFGS: 194 15:13:09 -1229.917052 0.099742 BFGS: 195 15:13:10 -1229.918731 0.099710 BFGS: 196 15:13:11 -1229.920407 0.099679 BFGS: 197 15:13:12 -1229.922080 0.099647 BFGS: 198 15:13:12 -1229.923750 0.099616 BFGS: 199 15:13:13 -1229.925418 0.099585 BFGS: 200 15:13:14 -1229.927084 0.099554 BFGS: 201 15:13:15 -1229.928748 0.099524 BFGS: 202 15:13:16 -1229.930409 0.099495 BFGS: 203 15:13:17 -1229.932068 0.099466 BFGS: 204 15:13:17 -1229.933725 0.099438 BFGS: 205 15:13:18 -1229.935381 0.099411 BFGS: 206 15:13:19 -1229.937034 0.099385 BFGS: 207 15:13:20 -1229.938686 0.099360 BFGS: 208 15:13:21 -1229.940337 0.099337 BFGS: 209 15:13:21 -1229.941985 0.099315 BFGS: 210 15:13:22 -1229.943633 0.099294 BFGS: 211 15:13:23 -1229.945279 0.099275 BFGS: 212 15:13:24 -1229.946924 0.099257 BFGS: 213 15:13:25 -1229.948568 0.099241 BFGS: 214 15:13:26 -1229.950210 0.099226 BFGS: 215 15:13:26 -1229.951852 0.099214 BFGS: 216 15:13:27 -1229.953493 0.099203 BFGS: 217 15:13:28 -1229.955133 0.099194 BFGS: 218 15:13:29 -1229.956773 0.099187 BFGS: 219 15:13:29 -1229.958412 0.099183 BFGS: 220 15:13:30 -1229.960050 0.099180 BFGS: 221 15:13:31 -1229.961688 0.099180 BFGS: 222 15:13:31 -1229.963326 0.099182 BFGS: 223 15:13:32 -1229.964963 0.099186 BFGS: 224 15:13:33 -1229.966600 0.099192 BFGS: 225 15:13:33 -1229.968237 0.099201 BFGS: 226 15:13:34 -1229.969874 0.099212 BFGS: 227 15:13:35 -1229.971511 0.099225 BFGS: 228 15:13:36 -1229.973148 0.099241 BFGS: 229 15:13:36 -1229.974785 0.099260 BFGS: 230 15:13:37 -1229.976422 0.099281 BFGS: 231 15:13:37 -1229.978059 0.099304 BFGS: 232 15:13:38 -1229.979697 0.099330 BFGS: 233 15:13:39 -1229.981336 0.099359 BFGS: 234 15:13:39 -1229.982972 0.099390 BFGS: 235 15:13:40 -1229.984607 0.099404 BFGS: 236 15:13:41 -1229.986241 0.099393 BFGS: 237 15:13:42 -1229.987868 0.099372 BFGS: 238 15:13:42 -1229.989484 0.099340 BFGS: 239 15:13:43 -1229.991089 0.099298 BFGS: 240 15:13:44 -1229.992682 0.099245 BFGS: 241 15:13:45 -1229.994264 0.099183 BFGS: 242 15:13:45 -1229.995835 0.099110 BFGS: 243 15:13:46 -1229.997395 0.099027 BFGS: 244 15:13:47 -1229.998945 0.098934 BFGS: 245 15:13:48 -1230.000483 0.098831 BFGS: 246 15:13:48 -1230.002011 0.098719 BFGS: 247 15:13:49 -1230.003529 0.098597 BFGS: 248 15:13:50 -1230.005036 0.098466 BFGS: 249 15:13:51 -1230.006534 0.098327 BFGS: 250 15:13:52 -1230.008021 0.098179 BFGS: 251 15:13:52 -1230.009499 0.098022 BFGS: 252 15:13:53 -1230.010967 0.097857 BFGS: 253 15:13:54 -1230.012426 0.097685 BFGS: 254 15:13:54 -1230.013876 0.097505 BFGS: 255 15:13:55 -1230.015316 0.097318 BFGS: 256 15:13:56 -1230.016747 0.097124 BFGS: 257 15:13:56 -1230.018170 0.096924 BFGS: 258 15:13:57 -1230.019584 0.096717 BFGS: 259 15:13:58 -1230.020989 0.096504 BFGS: 260 15:13:59 -1230.022386 0.096285 BFGS: 261 15:14:00 -1230.023774 0.096061 BFGS: 262 15:14:00 -1230.025155 0.095832 BFGS: 263 15:14:01 -1230.026527 0.095597 BFGS: 264 15:14:02 -1230.027891 0.095358 BFGS: 265 15:14:03 -1230.029248 0.095115 BFGS: 266 15:14:04 -1230.030597 0.094868 BFGS: 267 15:14:04 -1230.031939 0.094617 BFGS: 268 15:14:05 -1230.033273 0.094362 BFGS: 269 15:14:06 -1230.034599 0.094103 BFGS: 270 15:14:06 -1230.035919 0.093841 BFGS: 271 15:14:07 -1230.037231 0.093577 BFGS: 272 15:14:08 -1230.038536 0.093310 BFGS: 273 15:14:09 -1230.039835 0.093041 BFGS: 274 15:14:10 -1230.041127 0.092770 BFGS: 275 15:14:10 -1230.042413 0.092497 BFGS: 276 15:14:11 -1230.043692 0.092222 BFGS: 277 15:14:12 -1230.044965 0.091946 BFGS: 278 15:14:13 -1230.046232 0.091669 BFGS: 279 15:14:13 -1230.047493 0.091392 BFGS: 280 15:14:14 -1230.048748 0.091113 BFGS: 281 15:14:15 -1230.049997 0.090835 BFGS: 282 15:14:16 -1230.051240 0.090556 BFGS: 283 15:14:16 -1230.052478 0.090277 BFGS: 284 15:14:17 -1230.053711 0.089998 BFGS: 285 15:14:18 -1230.054938 0.089720 BFGS: 286 15:14:19 -1230.056160 0.089442 BFGS: 287 15:14:20 -1230.057377 0.089164 BFGS: 288 15:14:20 -1230.058589 0.088888 BFGS: 289 15:14:21 -1230.059796 0.088612 BFGS: 290 15:14:22 -1230.060998 0.088338 BFGS: 291 15:14:23 -1230.062196 0.088065 BFGS: 292 15:14:24 -1230.063389 0.087793 BFGS: 293 15:14:24 -1230.064577 0.087523 BFGS: 294 15:14:25 -1230.065759 0.087254 BFGS: 295 15:14:26 -1230.066927 0.086956 BFGS: 296 15:14:26 -1230.068083 0.086630 BFGS: 297 15:14:27 -1230.069228 0.086292 BFGS: 298 15:14:27 -1230.070361 0.085945 BFGS: 299 15:14:28 -1230.071484 0.085589 BFGS: 300 15:14:28 -1230.072596 0.085226 BFGS: 301 15:14:29 -1230.073698 0.084853 BFGS: 302 15:14:30 -1230.074788 0.084472 BFGS: 303 15:14:30 -1230.075867 0.084083 BFGS: 304 15:14:31 -1230.076936 0.083685 BFGS: 305 15:14:31 -1230.077994 0.083278 BFGS: 306 15:14:32 -1230.079041 0.082864 BFGS: 307 15:14:33 -1230.080077 0.082441 BFGS: 308 15:14:33 -1230.081103 0.082011 BFGS: 309 15:14:34 -1230.082119 0.081573 BFGS: 310 15:14:35 -1230.083124 0.081128 BFGS: 311 15:14:36 -1230.084119 0.080676 BFGS: 312 15:14:36 -1230.085103 0.080217 BFGS: 313 15:14:37 -1230.086078 0.079752 BFGS: 314 15:14:38 -1230.087042 0.079280 BFGS: 315 15:14:38 -1230.087996 0.078801 BFGS: 316 15:14:39 -1230.088940 0.078317 BFGS: 317 15:14:40 -1230.089874 0.077826 BFGS: 318 15:14:40 -1230.090799 0.077330 BFGS: 319 15:14:41 -1230.091713 0.076828 BFGS: 320 15:14:41 -1230.092617 0.076320 BFGS: 321 15:14:42 -1230.093512 0.075807 BFGS: 322 15:14:43 -1230.094397 0.075289 BFGS: 323 15:14:43 -1230.095272 0.074765 BFGS: 324 15:14:44 -1230.096137 0.074235 BFGS: 325 15:14:45 -1230.096993 0.073701 BFGS: 326 15:14:45 -1230.097838 0.073161 BFGS: 327 15:14:46 -1230.098674 0.072616 BFGS: 328 15:14:46 -1230.099500 0.072066 BFGS: 329 15:14:47 -1230.100316 0.071511 BFGS: 330 15:14:47 -1230.101123 0.070950 BFGS: 331 15:14:48 -1230.101920 0.070384 BFGS: 332 15:14:49 -1230.102707 0.069815 BFGS: 333 15:14:49 -1230.103486 0.069244 BFGS: 334 15:14:50 -1230.104256 0.068671 BFGS: 335 15:14:51 -1230.105017 0.068096 BFGS: 336 15:14:51 -1230.105770 0.067521 BFGS: 337 15:14:52 -1230.106515 0.066945 BFGS: 338 15:14:53 -1230.107252 0.066369 BFGS: 339 15:14:53 -1230.107981 0.065793 BFGS: 340 15:14:54 -1230.108703 0.065219 BFGS: 341 15:14:55 -1230.109418 0.064646 BFGS: 342 15:14:55 -1230.110125 0.064075 BFGS: 343 15:14:56 -1230.110826 0.063506 BFGS: 344 15:14:56 -1230.111521 0.062941 BFGS: 345 15:14:57 -1230.112209 0.062378 BFGS: 346 15:14:58 -1230.112891 0.061819 BFGS: 347 15:14:58 -1230.113567 0.061264 BFGS: 348 15:14:59 -1230.114237 0.060714 BFGS: 349 15:14:59 -1230.114901 0.060168 BFGS: 350 15:15:00 -1230.115561 0.059627 BFGS: 351 15:15:00 -1230.116215 0.059092 BFGS: 352 15:15:00 -1230.116864 0.058563 BFGS: 353 15:15:00 -1230.117508 0.058040 BFGS: 354 15:15:00 -1230.118142 0.057512 BFGS: 355 15:15:01 -1230.118768 0.056965 BFGS: 356 15:15:01 -1230.119384 0.056409 BFGS: 357 15:15:01 -1230.119990 0.055846 BFGS: 358 15:15:01 -1230.120585 0.055276 BFGS: 359 15:15:02 -1230.121170 0.054699 BFGS: 360 15:15:02 -1230.121745 0.054116 BFGS: 361 15:15:02 -1230.122310 0.053526 BFGS: 362 15:15:03 -1230.122865 0.052930 BFGS: 363 15:15:04 -1230.123410 0.052329 BFGS: 364 15:15:04 -1230.123945 0.051721 BFGS: 365 15:15:05 -1230.124471 0.051107 BFGS: 366 15:15:05 -1230.124987 0.050489 BFGS: 367 15:15:06 -1230.125494 0.049864 BFGS: 368 15:15:07 -1230.125991 0.049235 BFGS: 369 15:15:07 -1230.126480 0.048601 BFGS: 370 15:15:08 -1230.126959 0.047962 BFGS: 371 15:15:09 -1230.127429 0.047318 BFGS: 372 15:15:09 -1230.127890 0.046669 BFGS: 373 15:15:10 -1230.128342 0.046016 BFGS: 374 15:15:11 -1230.128785 0.045357 BFGS: 375 15:15:11 -1230.129218 0.044694 BFGS: 376 15:15:12 -1230.129643 0.044026 BFGS: 377 15:15:12 -1230.130059 0.043353 BFGS: 378 15:15:13 -1230.130466 0.042675 BFGS: 379 15:15:14 -1230.130863 0.041991 BFGS: 380 15:15:14 -1230.131251 0.041301 BFGS: 381 15:15:15 -1230.131630 0.040605 BFGS: 382 15:15:16 -1230.132000 0.039903 BFGS: 383 15:15:16 -1230.132360 0.039193 BFGS: 384 15:15:17 -1230.132710 0.038476 BFGS: 385 15:15:18 -1230.133050 0.037750 BFGS: 386 15:15:18 -1230.133381 0.037015 BFGS: 387 15:15:19 -1230.133701 0.036271 BFGS: 388 15:15:19 -1230.134011 0.035515 BFGS: 389 15:15:20 -1230.134310 0.034747 BFGS: 390 15:15:21 -1230.134598 0.033966 BFGS: 391 15:15:21 -1230.134875 0.033171 BFGS: 392 15:15:22 -1230.135140 0.032359 BFGS: 393 15:15:23 -1230.135394 0.031529 BFGS: 394 15:15:23 -1230.135635 0.030679 BFGS: 395 15:15:24 -1230.135863 0.029806 BFGS: 396 15:15:24 -1230.136079 0.028908 BFGS: 397 15:15:25 -1230.136281 0.027981 BFGS: 398 15:15:26 -1230.136469 0.027021 BFGS: 399 15:15:26 -1230.136643 0.026022 BFGS: 400 15:15:27 -1230.136803 0.024979 BFGS: 401 15:15:28 -1230.136946 0.023884 BFGS: 402 15:15:28 -1230.137075 0.022726 BFGS: 403 15:15:29 -1230.137187 0.021492 BFGS: 404 15:15:30 -1230.137284 0.020169 BFGS: 405 15:15:30 -1230.137366 0.018735 BFGS: 406 15:15:31 -1230.137432 0.017152 BFGS: 407 15:15:32 -1230.137485 0.015350 BFGS: 408 15:15:32 -1230.137527 0.013167 BFGS: 409 15:15:33 -1230.137562 0.010625 BFGS: 410 15:15:33 -1230.137604 0.008015 BFGS: 411 15:15:34 -1230.137695 0.002952 BFGS: 412 15:15:35 -1230.137756 0.000665 BFGS: 413 15:15:35 -1230.137790 0.000405 BFGS: 414 15:15:36 -1230.137809 0.000439 BFGS: 415 15:15:36 -1230.137813 0.000115 BFGS: 416 15:15:37 -1230.137813 0.000082 BFGS: 417 15:15:37 -1230.137813 0.000078 BFGS: 418 15:15:38 -1230.137813 0.000061 BFGS: 419 15:15:39 -1230.137813 0.000015 BFGS: 420 15:15:39 -1230.137813 0.000005 BFGS: 421 15:15:40 -1230.137813 0.000003 BFGS: 422 15:15:40 -1230.137813 0.000001 BFGS: 423 15:15:41 -1230.137813 0.000000 BFGS: 424 15:15:42 -1230.137813 0.000000 BFGS: 425 15:15:42 -1230.137813 0.000000 BFGS: 426 15:15:43 -1230.137813 0.000000 BFGS: 427 15:15:43 -1230.137813 0.000000 Minimization converged after 427 steps. Maximum force component: 3.881943876302524e-09 eV/Angstrom Maximum stress component: 1.8007826691378206e-10 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', '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', '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', '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', 'C', 'C', 'C', 'C'] basis = [[0.10618671 0.89381329 0.14166013] [0.10618671 0.21237341 0.14166013] [0.78762659 0.89381329 0.14166013] [0.89381329 0.10618671 0.85833987] [0.21237341 0.10618671 0.85833987] [0.89381329 0.78762659 0.85833987] [0.77285337 0.22714663 0.47499347] [0.77285337 0.54570675 0.47499347] [0.45429325 0.22714663 0.47499347] [0.56047996 0.43952004 0.1916732 ] [0.87904008 0.43952004 0.1916732 ] [0.56047996 0.12095992 0.1916732 ] [0.43952004 0.56047996 0.8083268 ] [0.43952004 0.87904008 0.8083268 ] [0.12095992 0.56047996 0.8083268 ] [0.22714663 0.77285337 0.52500653] [0.54570675 0.77285337 0.52500653] [0.22714663 0.45429325 0.52500653] [0.15022312 0.84977688 0.09212704] [0.15022312 0.30044623 0.09212704] [0.69955377 0.84977688 0.09212704] [0.84977688 0.15022312 0.90787296] [0.30044623 0.15022312 0.90787296] [0.84977688 0.69955377 0.90787296] [0.81688978 0.18311022 0.42546038] [0.81688978 0.63377957 0.42546038] [0.36622043 0.18311022 0.42546038] [0.51644355 0.48355645 0.24120629] [0.9671129 0.48355645 0.24120629] [0.51644355 0.0328871 0.24120629] [0.48355645 0.51644355 0.75879371] [0.48355645 0.9671129 0.75879371] [0.0328871 0.51644355 0.75879371] [0.18311022 0.81688978 0.57453962] [0.63377957 0.81688978 0.57453962] [0.18311022 0.36622043 0.57453962] [0.70066568 0.12805716 0.15401644] [0.87194284 0.57260851 0.15401644] [0.42739149 0.29933432 0.15401644] [0.12805716 0.70066568 0.84598356] [0.57260851 0.87194284 0.84598356] [0.29933432 0.42739149 0.84598356] [0.36733234 0.4613905 0.48734978] [0.5386095 0.90594185 0.48734978] [0.09405815 0.63266766 0.48734978] [0.79472383 0.03399901 0.17931689] [0.23927518 0.20527617 0.17931689] [0.96600099 0.76072482 0.17931689] [0.03399901 0.79472383 0.82068311] [0.20527617 0.23927518 0.82068311] [0.76072482 0.96600099 0.82068311] [0.4613905 0.36733234 0.51265022] [0.90594185 0.5386095 0.51265022] [0.63266766 0.09405815 0.51265022] [0.29933432 0.87194284 0.84598356] [0.12805716 0.42739149 0.84598356] [0.57260851 0.70066568 0.84598356] [0.87194284 0.29933432 0.15401644] [0.42739149 0.12805716 0.15401644] [0.70066568 0.57260851 0.15401644] [0.96600099 0.20527617 0.17931689] [0.79472383 0.76072482 0.17931689] [0.23927518 0.03399901 0.17931689] [0.5386095 0.63266766 0.48734978] [0.09405815 0.4613905 0.48734978] [0.36733234 0.90594185 0.48734978] [0.63266766 0.5386095 0.51265022] [0.4613905 0.09405815 0.51265022] [0.90594185 0.36733234 0.51265022] [0.20527617 0.96600099 0.82068311] [0.76072482 0.79472383 0.82068311] [0.03399901 0.23927518 0.82068311] [0.59930159 0.04951296 0.10061539] [0.95048704 0.54978863 0.10061539] [0.45021137 0.40069841 0.10061539] [0.04951296 0.59930159 0.89938461] [0.54978863 0.95048704 0.89938461] [0.40069841 0.45021137 0.89938461] [0.26596826 0.38284629 0.43394872] [0.61715371 0.88312196 0.43394872] [0.11687804 0.73403174 0.43394872] [0.71617963 0.93263492 0.23271794] [0.2164553 0.28382037 0.23271794] [0.06736508 0.7835447 0.23271794] [0.93263492 0.71617963 0.76728206] [0.28382037 0.2164553 0.76728206] [0.7835447 0.06736508 0.76728206] [0.38284629 0.26596826 0.56605128] [0.88312196 0.61715371 0.56605128] [0.73403174 0.11687804 0.56605128] [0.40069841 0.95048704 0.89938461] [0.04951296 0.45021137 0.89938461] [0.54978863 0.59930159 0.89938461] [0.95048704 0.40069841 0.10061539] [0.45021137 0.04951296 0.10061539] [0.59930159 0.54978863 0.10061539] [0.06736508 0.28382037 0.23271794] [0.71617963 0.7835447 0.23271794] [0.2164553 0.93263492 0.23271794] [0.61715371 0.73403174 0.43394872] [0.11687804 0.38284629 0.43394872] [0.26596826 0.88312196 0.43394872] [0.73403174 0.61715371 0.56605128] [0.38284629 0.11687804 0.56605128] [0.88312196 0.26596826 0.56605128] [0.28382037 0.06736508 0.76728206] [0.7835447 0.71617963 0.76728206] [0.93263492 0.2164553 0.76728206] [0.61880866 0.68383928 0.0694019 ] [0.31616072 0.93496938 0.0694019 ] [0.06503062 0.38119134 0.0694019 ] [0.68383928 0.61880866 0.9305981 ] [0.93496938 0.31616072 0.9305981 ] [0.38119134 0.06503062 0.9305981 ] [0.28547532 0.01717261 0.40273523] [0.98282739 0.26830271 0.40273523] [0.73169729 0.71452468 0.40273523] [0.35050594 0.95214199 0.26393143] [0.60163604 0.64949406 0.26393143] [0.04785801 0.39836396 0.26393143] [0.95214199 0.35050594 0.73606857] [0.64949406 0.60163604 0.73606857] [0.39836396 0.04785801 0.73606857] [0.01717261 0.28547532 0.59726477] [0.26830271 0.98282739 0.59726477] [0.71452468 0.73169729 0.59726477] [0.38119134 0.31616072 0.9305981 ] [0.68383928 0.06503062 0.9305981 ] [0.93496938 0.61880866 0.9305981 ] [0.31616072 0.38119134 0.0694019 ] [0.06503062 0.68383928 0.0694019 ] [0.61880866 0.93496938 0.0694019 ] [0.04785801 0.64949406 0.26393143] [0.35050594 0.39836396 0.26393143] [0.60163604 0.95214199 0.26393143] [0.98282739 0.71452468 0.40273523] [0.73169729 0.01717261 0.40273523] [0.28547532 0.26830271 0.40273523] [0.71452468 0.98282739 0.59726477] [0.01717261 0.73169729 0.59726477] [0.26830271 0.28547532 0.59726477] [0.64949406 0.04785801 0.73606857] [0.39836396 0.35050594 0.73606857] [0.95214199 0.60163604 0.73606857] [0.48641678 0.82116894 0.03223798] [0.17883106 0.66524784 0.03223798] [0.33475216 0.51358322 0.03223798] [0.82116894 0.48641678 0.96776202] [0.66524784 0.17883106 0.96776202] [0.51358322 0.33475216 0.96776202] [0.15308344 0.15450227 0.36557132] [0.84549773 0.99858117 0.36557132] [0.00141883 0.84691656 0.36557132] [0.48783561 0.81975011 0.30109535] [0.33191451 0.51216439 0.30109535] [0.18024989 0.66808549 0.30109535] [0.81975011 0.48783561 0.69890465] [0.51216439 0.33191451 0.69890465] [0.66808549 0.18024989 0.69890465] [0.15450227 0.15308344 0.63442868] [0.99858117 0.84549773 0.63442868] [0.84691656 0.00141883 0.63442868] [0.51358322 0.17883106 0.96776202] [0.82116894 0.33475216 0.96776202] [0.66524784 0.48641678 0.96776202] [0.17883106 0.51358322 0.03223798] [0.33475216 0.82116894 0.03223798] [0.48641678 0.66524784 0.03223798] [0.18024989 0.51216439 0.30109535] [0.48783561 0.66808549 0.30109535] [0.33191451 0.81975011 0.30109535] [0.84549773 0.84691656 0.36557132] [0.00141883 0.15450227 0.36557132] [0.15308344 0.99858117 0.36557132] [0.84691656 0.84549773 0.63442868] [0.15450227 0.00141883 0.63442868] [0.99858117 0.15308344 0.63442868] [0.51216439 0.18024989 0.69890465] [0.66808549 0.48783561 0.69890465] [0.81975011 0.33191451 0.69890465]] cellpar = Cell([[9.258734701782343, -2.4438694509979813e-18, -1.3962296310461576e-34], [-4.6293673508911715, 8.018299458644044, -2.7942108037787294e-34], [-3.7350489502239586e-34, -1.0750560511557782e-33, 23.573050023975807]]) forces = [[-2.73081316e-09 1.57663571e-09 -3.88194388e-09] [-2.45635254e-25 -3.15327143e-09 -3.88194388e-09] [ 2.73081316e-09 1.57663571e-09 -3.88194388e-09] [ 2.73081316e-09 -1.57663571e-09 3.88194388e-09] [-2.73081316e-09 -1.57663571e-09 3.88194388e-09] [ 4.84967936e-25 3.15327143e-09 3.88194388e-09] [-2.73081316e-09 1.57663571e-09 -3.88194388e-09] [-2.78172783e-25 -3.15327143e-09 -3.88194388e-09] [ 2.73081316e-09 1.57663571e-09 -3.88194388e-09] [ 2.73081316e-09 -1.57663571e-09 3.88194388e-09] [-2.73081316e-09 -1.57663571e-09 3.88194388e-09] [ 6.30257103e-27 3.15327143e-09 3.88194388e-09] [-2.73081316e-09 1.57663571e-09 -3.88194388e-09] [-3.88401005e-26 -3.15327143e-09 -3.88194388e-09] [ 2.73081316e-09 1.57663571e-09 -3.88194388e-09] [ 2.73081316e-09 -1.57663571e-09 3.88194388e-09] [-2.73081316e-09 -1.57663571e-09 3.88194388e-09] [-5.81545359e-25 3.15327143e-09 3.88194388e-09] [ 1.63677810e-09 -9.44994277e-10 -2.69932448e-10] [-3.13710974e-25 1.88998855e-09 -2.69932448e-10] [-1.63677810e-09 -9.44994277e-10 -2.69932448e-10] [-1.63677810e-09 9.44994277e-10 2.69932448e-10] [ 1.63677810e-09 9.44994277e-10 2.69932448e-10] [ 5.53043656e-25 -1.88998855e-09 2.69932448e-10] [ 1.63677810e-09 -9.44994277e-10 -2.69932448e-10] [-7.59838809e-25 1.88998855e-09 -2.69932448e-10] [-1.63677810e-09 -9.44994277e-10 -2.69932448e-10] [-1.63677810e-09 9.44994277e-10 2.69932448e-10] [ 1.63677810e-09 9.44994277e-10 2.69932448e-10] [ 7.43782910e-26 -1.88998855e-09 2.69932448e-10] [ 1.63677810e-09 -9.44994277e-10 -2.69932448e-10] [ 9.98793327e-26 1.88998855e-09 -2.69932448e-10] [-1.63677810e-09 -9.44994277e-10 -2.69932448e-10] [-1.63677810e-09 9.44994277e-10 2.69932448e-10] [ 1.63677810e-09 9.44994277e-10 2.69932448e-10] [-9.98793327e-26 -1.88998855e-09 2.69932448e-10] [-5.34384802e-10 -7.52966369e-12 1.60721873e-09] [ 2.73713281e-10 -4.59025982e-10 1.60721873e-09] [ 2.60671521e-10 4.66555646e-10 1.60721873e-09] [ 2.60671521e-10 -4.66555646e-10 -1.60721873e-09] [-5.34384802e-10 7.52966369e-12 -1.60721873e-09] [ 2.73713281e-10 4.59025982e-10 -1.60721873e-09] [-5.34384802e-10 -7.52966369e-12 1.60721873e-09] [ 2.73713281e-10 -4.59025982e-10 1.60721873e-09] [ 2.60671521e-10 4.66555646e-10 1.60721873e-09] [ 2.60671521e-10 -4.66555646e-10 -1.60721873e-09] [-5.34384802e-10 7.52966369e-12 -1.60721873e-09] [ 2.73713281e-10 4.59025982e-10 -1.60721873e-09] [-5.34384802e-10 -7.52966369e-12 1.60721873e-09] [ 2.73713281e-10 -4.59025982e-10 1.60721873e-09] [ 2.60671521e-10 4.66555646e-10 1.60721873e-09] [ 2.60671521e-10 -4.66555646e-10 -1.60721873e-09] [-5.34384802e-10 7.52966369e-12 -1.60721873e-09] [ 2.73713281e-10 4.59025982e-10 -1.60721873e-09] [ 5.34384802e-10 7.52966369e-12 -1.60721873e-09] [-2.73713281e-10 4.59025982e-10 -1.60721873e-09] [-2.60671521e-10 -4.66555646e-10 -1.60721873e-09] [-2.60671521e-10 4.66555646e-10 1.60721873e-09] [ 5.34384802e-10 -7.52966369e-12 1.60721873e-09] [-2.73713281e-10 -4.59025982e-10 1.60721873e-09] [ 5.34384802e-10 7.52966369e-12 -1.60721873e-09] [-2.73713281e-10 4.59025982e-10 -1.60721873e-09] [-2.60671521e-10 -4.66555646e-10 -1.60721873e-09] [-2.60671521e-10 4.66555646e-10 1.60721873e-09] [ 5.34384802e-10 -7.52966369e-12 1.60721873e-09] [-2.73713281e-10 -4.59025982e-10 1.60721873e-09] [ 5.34384802e-10 7.52966369e-12 -1.60721873e-09] [-2.73713281e-10 4.59025982e-10 -1.60721873e-09] [-2.60671521e-10 -4.66555646e-10 -1.60721873e-09] [-2.60671521e-10 4.66555646e-10 1.60721873e-09] [ 5.34384802e-10 -7.52966369e-12 1.60721873e-09] [-2.73713281e-10 -4.59025982e-10 1.60721873e-09] [-1.20008270e-10 -7.91259524e-11 2.43114260e-10] [ 1.28529220e-10 -6.43672340e-11 2.43114260e-10] [-8.52095002e-12 1.43493186e-10 2.43114260e-10] [-8.52095002e-12 -1.43493186e-10 -2.43114260e-10] [-1.20008270e-10 7.91259524e-11 -2.43114260e-10] [ 1.28529220e-10 6.43672340e-11 -2.43114260e-10] [-1.20008270e-10 -7.91259524e-11 2.43114260e-10] [ 1.28529220e-10 -6.43672340e-11 2.43114260e-10] [-8.52095002e-12 1.43493186e-10 2.43114260e-10] [-8.52095002e-12 -1.43493186e-10 -2.43114260e-10] [-1.20008270e-10 7.91259524e-11 -2.43114260e-10] [ 1.28529220e-10 6.43672340e-11 -2.43114260e-10] [-1.20008270e-10 -7.91259524e-11 2.43114260e-10] [ 1.28529220e-10 -6.43672340e-11 2.43114260e-10] [-8.52095002e-12 1.43493186e-10 2.43114260e-10] [-8.52095002e-12 -1.43493186e-10 -2.43114260e-10] [-1.20008270e-10 7.91259524e-11 -2.43114260e-10] [ 1.28529220e-10 6.43672340e-11 -2.43114260e-10] [ 1.20008270e-10 7.91259524e-11 -2.43114260e-10] [-1.28529220e-10 6.43672340e-11 -2.43114260e-10] [ 8.52095002e-12 -1.43493186e-10 -2.43114260e-10] [ 8.52095002e-12 1.43493186e-10 2.43114260e-10] [ 1.20008270e-10 -7.91259524e-11 2.43114260e-10] [-1.28529220e-10 -6.43672340e-11 2.43114260e-10] [ 1.20008270e-10 7.91259524e-11 -2.43114260e-10] [-1.28529220e-10 6.43672340e-11 -2.43114260e-10] [ 8.52095002e-12 -1.43493186e-10 -2.43114260e-10] [ 8.52095002e-12 1.43493186e-10 2.43114260e-10] [ 1.20008270e-10 -7.91259524e-11 2.43114260e-10] [-1.28529220e-10 -6.43672340e-11 2.43114260e-10] [ 1.20008270e-10 7.91259524e-11 -2.43114260e-10] [-1.28529220e-10 6.43672340e-11 -2.43114260e-10] [ 8.52095002e-12 -1.43493186e-10 -2.43114260e-10] [ 8.52095002e-12 1.43493186e-10 2.43114260e-10] [ 1.20008270e-10 -7.91259524e-11 2.43114260e-10] [-1.28529220e-10 -6.43672340e-11 2.43114260e-10] [ 8.05235081e-10 -1.50807576e-10 -3.37635610e-09] [-2.72014349e-10 7.72757824e-10 -3.37635610e-09] [-5.33220732e-10 -6.21950248e-10 -3.37635610e-09] [-5.33220732e-10 6.21950248e-10 3.37635610e-09] [ 8.05235081e-10 1.50807576e-10 3.37635610e-09] [-2.72014349e-10 -7.72757824e-10 3.37635610e-09] [ 8.05235081e-10 -1.50807576e-10 -3.37635610e-09] [-2.72014349e-10 7.72757824e-10 -3.37635610e-09] [-5.33220732e-10 -6.21950248e-10 -3.37635610e-09] [-5.33220732e-10 6.21950248e-10 3.37635610e-09] [ 8.05235081e-10 1.50807576e-10 3.37635610e-09] [-2.72014349e-10 -7.72757824e-10 3.37635610e-09] [ 8.05235081e-10 -1.50807576e-10 -3.37635610e-09] [-2.72014349e-10 7.72757824e-10 -3.37635610e-09] [-5.33220732e-10 -6.21950248e-10 -3.37635610e-09] [-5.33220732e-10 6.21950248e-10 3.37635610e-09] [ 8.05235081e-10 1.50807576e-10 3.37635610e-09] [-2.72014349e-10 -7.72757824e-10 3.37635610e-09] [-8.05235081e-10 1.50807576e-10 3.37635610e-09] [ 2.72014349e-10 -7.72757824e-10 3.37635610e-09] [ 5.33220732e-10 6.21950248e-10 3.37635610e-09] [ 5.33220732e-10 -6.21950248e-10 -3.37635610e-09] [-8.05235081e-10 -1.50807576e-10 -3.37635610e-09] [ 2.72014349e-10 7.72757824e-10 -3.37635610e-09] [-8.05235081e-10 1.50807576e-10 3.37635610e-09] [ 2.72014349e-10 -7.72757824e-10 3.37635610e-09] [ 5.33220732e-10 6.21950248e-10 3.37635610e-09] [ 5.33220732e-10 -6.21950248e-10 -3.37635610e-09] [-8.05235081e-10 -1.50807576e-10 -3.37635610e-09] [ 2.72014349e-10 7.72757824e-10 -3.37635610e-09] [-8.05235081e-10 1.50807576e-10 3.37635610e-09] [ 2.72014349e-10 -7.72757824e-10 3.37635610e-09] [ 5.33220732e-10 6.21950248e-10 3.37635610e-09] [ 5.33220732e-10 -6.21950248e-10 -3.37635610e-09] [-8.05235081e-10 -1.50807576e-10 -3.37635610e-09] [ 2.72014349e-10 7.72757824e-10 -3.37635610e-09] [-4.56922312e-10 -5.94233743e-10 6.94917781e-10] [ 7.43082673e-10 -9.85894584e-11 6.94917781e-10] [-2.86160361e-10 6.92823201e-10 6.94917781e-10] [-2.86160361e-10 -6.92823201e-10 -6.94917781e-10] [-4.56922312e-10 5.94233743e-10 -6.94917781e-10] [ 7.43082673e-10 9.85894584e-11 -6.94917781e-10] [-4.56922312e-10 -5.94233743e-10 6.94917781e-10] [ 7.43082673e-10 -9.85894584e-11 6.94917781e-10] [-2.86160361e-10 6.92823201e-10 6.94917781e-10] [-2.86160361e-10 -6.92823201e-10 -6.94917781e-10] [-4.56922312e-10 5.94233743e-10 -6.94917781e-10] [ 7.43082673e-10 9.85894584e-11 -6.94917781e-10] [-4.56922312e-10 -5.94233743e-10 6.94917781e-10] [ 7.43082673e-10 -9.85894584e-11 6.94917781e-10] [-2.86160361e-10 6.92823201e-10 6.94917781e-10] [-2.86160361e-10 -6.92823201e-10 -6.94917781e-10] [-4.56922312e-10 5.94233743e-10 -6.94917781e-10] [ 7.43082673e-10 9.85894584e-11 -6.94917781e-10] [ 4.56922312e-10 5.94233743e-10 -6.94917781e-10] [-7.43082673e-10 9.85894584e-11 -6.94917781e-10] [ 2.86160361e-10 -6.92823201e-10 -6.94917781e-10] [ 2.86160361e-10 6.92823201e-10 6.94917781e-10] [ 4.56922312e-10 -5.94233743e-10 6.94917781e-10] [-7.43082673e-10 -9.85894584e-11 6.94917781e-10] [ 4.56922312e-10 5.94233743e-10 -6.94917781e-10] [-7.43082673e-10 9.85894584e-11 -6.94917781e-10] [ 2.86160361e-10 -6.92823201e-10 -6.94917781e-10] [ 2.86160361e-10 6.92823201e-10 6.94917781e-10] [ 4.56922312e-10 -5.94233743e-10 6.94917781e-10] [-7.43082673e-10 -9.85894584e-11 6.94917781e-10] [ 4.56922312e-10 5.94233743e-10 -6.94917781e-10] [-7.43082673e-10 9.85894584e-11 -6.94917781e-10] [ 2.86160361e-10 -6.92823201e-10 -6.94917781e-10] [ 2.86160361e-10 6.92823201e-10 6.94917781e-10] [ 4.56922312e-10 -5.94233743e-10 6.94917781e-10] [-7.43082673e-10 -9.85894584e-11 6.94917781e-10]] stress = [-1.80078267e-10 -1.80078267e-10 -1.43010931e-10 -1.15931080e-33 -9.06975769e-44 -8.58113122e-27] energy per atom = -6.83409896130677 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0