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 09:34:54 -1226.978082 1.653948 BFGS: 1 09:34:55 -1228.359814 0.898914 BFGS: 2 09:34:57 -1228.779912 0.370066 BFGS: 3 09:34:59 -1228.969821 0.310883 BFGS: 4 09:35:02 -1229.160698 0.319753 BFGS: 5 09:35:03 -1229.350179 0.222571 BFGS: 6 09:35:05 -1229.442449 0.206788 BFGS: 7 09:35:07 -1229.519268 0.202806 BFGS: 8 09:35:09 -1229.554307 0.110269 BFGS: 9 09:35:12 -1229.567557 0.085879 BFGS: 10 09:35:14 -1229.573063 0.059744 BFGS: 11 09:35:17 -1229.578000 0.057573 BFGS: 12 09:35:20 -1229.584335 0.046759 BFGS: 13 09:35:22 -1229.586622 0.045880 BFGS: 14 09:35:25 -1229.588238 0.042289 BFGS: 15 09:35:27 -1229.589752 0.037494 BFGS: 16 09:35:29 -1229.591000 0.043868 BFGS: 17 09:35:31 -1229.591478 0.045689 BFGS: 18 09:35:34 -1229.591613 0.045244 BFGS: 19 09:35:37 -1229.591732 0.044538 BFGS: 20 09:35:40 -1229.592053 0.043093 BFGS: 21 09:35:44 -1229.592806 0.040665 BFGS: 22 09:35:46 -1229.594632 0.040343 BFGS: 23 09:35:49 -1229.597022 0.049951 BFGS: 24 09:35:51 -1229.599643 0.053837 BFGS: 25 09:35:53 -1229.602434 0.054428 BFGS: 26 09:35:55 -1229.605314 0.053549 BFGS: 27 09:35:56 -1229.608218 0.055708 BFGS: 28 09:35:58 -1229.611096 0.056889 BFGS: 29 09:35:59 -1229.613918 0.057332 BFGS: 30 09:36:01 -1229.616664 0.057213 BFGS: 31 09:36:04 -1229.619321 0.056668 BFGS: 32 09:36:06 -1229.621886 0.055793 BFGS: 33 09:36:07 -1229.624356 0.054663 BFGS: 34 09:36:09 -1229.626731 0.053331 BFGS: 35 09:36:10 -1229.629013 0.051835 BFGS: 36 09:36:12 -1229.631204 0.050204 BFGS: 37 09:36:13 -1229.633306 0.048457 BFGS: 38 09:36:15 -1229.635321 0.046611 BFGS: 39 09:36:18 -1229.637252 0.044675 BFGS: 40 09:36:20 -1229.639100 0.042656 BFGS: 41 09:36:22 -1229.640866 0.040560 BFGS: 42 09:36:24 -1229.642553 0.038390 BFGS: 43 09:36:25 -1229.644160 0.036148 BFGS: 44 09:36:27 -1229.645688 0.033836 BFGS: 45 09:36:29 -1229.647137 0.031452 BFGS: 46 09:36:31 -1229.648506 0.030928 BFGS: 47 09:36:33 -1229.649795 0.031913 BFGS: 48 09:36:35 -1229.651002 0.032950 BFGS: 49 09:36:38 -1229.652126 0.034042 BFGS: 50 09:36:40 -1229.653163 0.035192 BFGS: 51 09:36:41 -1229.654111 0.036405 BFGS: 52 09:36:43 -1229.654967 0.037690 BFGS: 53 09:36:46 -1229.655726 0.039062 BFGS: 54 09:36:48 -1229.656385 0.040555 BFGS: 55 09:36:50 -1229.656945 0.042249 BFGS: 56 09:36:52 -1229.657342 0.043631 BFGS: 57 09:36:54 -1229.657691 0.044156 BFGS: 58 09:36:57 -1229.658187 0.043961 BFGS: 59 09:37:00 -1229.658448 0.043074 BFGS: 60 09:37:02 -1229.658657 0.042026 BFGS: 61 09:37:04 -1229.658959 0.040865 BFGS: 62 09:37:06 -1229.659762 0.038757 BFGS: 63 09:37:08 -1229.661549 0.035692 BFGS: 64 09:37:10 -1229.664606 0.032332 BFGS: 65 09:37:12 -1229.666751 0.037719 BFGS: 66 09:37:13 -1229.668731 0.041905 BFGS: 67 09:37:14 -1229.670660 0.045221 BFGS: 68 09:37:16 -1229.672571 0.048009 BFGS: 69 09:37:16 -1229.674480 0.050431 BFGS: 70 09:37:18 -1229.676392 0.052581 BFGS: 71 09:37:20 -1229.678310 0.054519 BFGS: 72 09:37:22 -1229.680236 0.056285 BFGS: 73 09:37:23 -1229.682170 0.057909 BFGS: 74 09:37:25 -1229.684113 0.059412 BFGS: 75 09:37:27 -1229.686063 0.060813 BFGS: 76 09:37:29 -1229.688021 0.062125 BFGS: 77 09:37:31 -1229.689987 0.063358 BFGS: 78 09:37:32 -1229.691960 0.064523 BFGS: 79 09:37:34 -1229.693939 0.065627 BFGS: 80 09:37:35 -1229.695925 0.066677 BFGS: 81 09:37:36 -1229.697916 0.067677 BFGS: 82 09:37:36 -1229.699913 0.068634 BFGS: 83 09:37:37 -1229.701915 0.069550 BFGS: 84 09:37:38 -1229.703922 0.070430 BFGS: 85 09:37:39 -1229.705933 0.071276 BFGS: 86 09:37:41 -1229.707949 0.072092 BFGS: 87 09:37:43 -1229.709968 0.072880 BFGS: 88 09:37:44 -1229.711992 0.073642 BFGS: 89 09:37:46 -1229.714019 0.074380 BFGS: 90 09:37:48 -1229.716050 0.075096 BFGS: 91 09:37:50 -1229.718084 0.075791 BFGS: 92 09:37:51 -1229.720121 0.076467 BFGS: 93 09:37:51 -1229.722161 0.077125 BFGS: 94 09:37:52 -1229.724204 0.077766 BFGS: 95 09:37:55 -1229.726250 0.078392 BFGS: 96 09:37:56 -1229.728298 0.079002 BFGS: 97 09:37:58 -1229.730349 0.079599 BFGS: 98 09:37:59 -1229.732402 0.080182 BFGS: 99 09:38:01 -1229.734457 0.080754 BFGS: 100 09:38:03 -1229.736515 0.081313 BFGS: 101 09:38:05 -1229.738574 0.081861 BFGS: 102 09:38:06 -1229.740636 0.082399 BFGS: 103 09:38:07 -1229.742700 0.082927 BFGS: 104 09:38:09 -1229.744765 0.083445 BFGS: 105 09:38:10 -1229.746833 0.083955 BFGS: 106 09:38:12 -1229.748902 0.084455 BFGS: 107 09:38:14 -1229.750973 0.084947 BFGS: 108 09:38:16 -1229.753045 0.085432 BFGS: 109 09:38:17 -1229.755119 0.085908 BFGS: 110 09:38:19 -1229.757195 0.086378 BFGS: 111 09:38:20 -1229.759272 0.086840 BFGS: 112 09:38:21 -1229.761351 0.087296 BFGS: 113 09:38:22 -1229.763431 0.087745 BFGS: 114 09:38:24 -1229.765512 0.088188 BFGS: 115 09:38:25 -1229.767594 0.088625 BFGS: 116 09:38:27 -1229.769678 0.089056 BFGS: 117 09:38:28 -1229.771763 0.089481 BFGS: 118 09:38:30 -1229.773849 0.089901 BFGS: 119 09:38:32 -1229.775936 0.090315 BFGS: 120 09:38:34 -1229.778025 0.090724 BFGS: 121 09:38:35 -1229.780114 0.091129 BFGS: 122 09:38:36 -1229.782204 0.091528 BFGS: 123 09:38:38 -1229.784296 0.091923 BFGS: 124 09:38:39 -1229.786388 0.092312 BFGS: 125 09:38:41 -1229.788481 0.092698 BFGS: 126 09:38:43 -1229.790575 0.093079 BFGS: 127 09:38:44 -1229.792670 0.093455 BFGS: 128 09:38:46 -1229.794766 0.093828 BFGS: 129 09:38:47 -1229.796862 0.094196 BFGS: 130 09:38:48 -1229.798959 0.094560 BFGS: 131 09:38:48 -1229.801054 0.094921 BFGS: 132 09:38:50 -1229.803134 0.095236 BFGS: 133 09:38:51 -1229.805200 0.095516 BFGS: 134 09:38:52 -1229.807253 0.095784 BFGS: 135 09:38:54 -1229.809295 0.096042 BFGS: 136 09:38:55 -1229.811327 0.096292 BFGS: 137 09:38:57 -1229.813350 0.096532 BFGS: 138 09:38:58 -1229.815363 0.096763 BFGS: 139 09:38:59 -1229.817367 0.096985 BFGS: 140 09:39:00 -1229.819361 0.097197 BFGS: 141 09:39:01 -1229.821347 0.097401 BFGS: 142 09:39:03 -1229.823325 0.097596 BFGS: 143 09:39:04 -1229.825294 0.097782 BFGS: 144 09:39:05 -1229.827254 0.097959 BFGS: 145 09:39:06 -1229.829207 0.098128 BFGS: 146 09:39:07 -1229.831151 0.098288 BFGS: 147 09:39:09 -1229.833087 0.098440 BFGS: 148 09:39:10 -1229.835015 0.098585 BFGS: 149 09:39:12 -1229.836936 0.098721 BFGS: 150 09:39:14 -1229.838848 0.098850 BFGS: 151 09:39:15 -1229.840754 0.098972 BFGS: 152 09:39:16 -1229.842651 0.099086 BFGS: 153 09:39:17 -1229.844542 0.099194 BFGS: 154 09:39:18 -1229.846425 0.099294 BFGS: 155 09:39:19 -1229.848301 0.099388 BFGS: 156 09:39:20 -1229.850170 0.099476 BFGS: 157 09:39:22 -1229.852033 0.099557 BFGS: 158 09:39:23 -1229.853888 0.099632 BFGS: 159 09:39:24 -1229.855737 0.099701 BFGS: 160 09:39:26 -1229.857579 0.099764 BFGS: 161 09:39:28 -1229.859414 0.099822 BFGS: 162 09:39:29 -1229.861244 0.099875 BFGS: 163 09:39:30 -1229.863067 0.099922 BFGS: 164 09:39:31 -1229.864883 0.099964 BFGS: 165 09:39:33 -1229.866694 0.100002 BFGS: 166 09:39:35 -1229.868499 0.100035 BFGS: 167 09:39:36 -1229.870298 0.100063 BFGS: 168 09:39:37 -1229.872091 0.100087 BFGS: 169 09:39:39 -1229.873879 0.100107 BFGS: 170 09:39:40 -1229.875661 0.100123 BFGS: 171 09:39:41 -1229.877438 0.100135 BFGS: 172 09:39:42 -1229.879209 0.100144 BFGS: 173 09:39:44 -1229.880975 0.100149 BFGS: 174 09:39:45 -1229.882736 0.100151 BFGS: 175 09:39:46 -1229.884493 0.100150 BFGS: 176 09:39:48 -1229.886244 0.100145 BFGS: 177 09:39:49 -1229.887990 0.100138 BFGS: 178 09:39:50 -1229.889732 0.100129 BFGS: 179 09:39:51 -1229.891469 0.100117 BFGS: 180 09:39:52 -1229.893202 0.100102 BFGS: 181 09:39:53 -1229.894931 0.100086 BFGS: 182 09:39:54 -1229.896655 0.100067 BFGS: 183 09:39:56 -1229.898375 0.100047 BFGS: 184 09:39:57 -1229.900091 0.100025 BFGS: 185 09:39:58 -1229.901803 0.100001 BFGS: 186 09:40:00 -1229.903511 0.099976 BFGS: 187 09:40:01 -1229.905216 0.099950 BFGS: 188 09:40:02 -1229.906917 0.099922 BFGS: 189 09:40:03 -1229.908614 0.099894 BFGS: 190 09:40:04 -1229.910308 0.099865 BFGS: 191 09:40:06 -1229.911999 0.099835 BFGS: 192 09:40:07 -1229.913686 0.099804 BFGS: 193 09:40:08 -1229.915371 0.099773 BFGS: 194 09:40:09 -1229.917052 0.099742 BFGS: 195 09:40:11 -1229.918731 0.099710 BFGS: 196 09:40:12 -1229.920407 0.099679 BFGS: 197 09:40:14 -1229.922080 0.099647 BFGS: 198 09:40:15 -1229.923750 0.099616 BFGS: 199 09:40:16 -1229.925418 0.099585 BFGS: 200 09:40:17 -1229.927084 0.099554 BFGS: 201 09:40:19 -1229.928748 0.099524 BFGS: 202 09:40:21 -1229.930409 0.099495 BFGS: 203 09:40:22 -1229.932068 0.099466 BFGS: 204 09:40:24 -1229.933725 0.099438 BFGS: 205 09:40:25 -1229.935381 0.099411 BFGS: 206 09:40:27 -1229.937034 0.099385 BFGS: 207 09:40:28 -1229.938686 0.099360 BFGS: 208 09:40:30 -1229.940337 0.099337 BFGS: 209 09:40:31 -1229.941985 0.099315 BFGS: 210 09:40:33 -1229.943633 0.099294 BFGS: 211 09:40:34 -1229.945279 0.099275 BFGS: 212 09:40:35 -1229.946924 0.099257 BFGS: 213 09:40:36 -1229.948568 0.099241 BFGS: 214 09:40:37 -1229.950210 0.099226 BFGS: 215 09:40:38 -1229.951852 0.099214 BFGS: 216 09:40:39 -1229.953493 0.099203 BFGS: 217 09:40:40 -1229.955133 0.099194 BFGS: 218 09:40:42 -1229.956773 0.099187 BFGS: 219 09:40:45 -1229.958412 0.099183 BFGS: 220 09:40:46 -1229.960050 0.099180 BFGS: 221 09:40:47 -1229.961688 0.099180 BFGS: 222 09:40:49 -1229.963326 0.099182 BFGS: 223 09:40:50 -1229.964963 0.099186 BFGS: 224 09:40:51 -1229.966600 0.099192 BFGS: 225 09:40:53 -1229.968237 0.099201 BFGS: 226 09:40:54 -1229.969874 0.099212 BFGS: 227 09:40:55 -1229.971511 0.099225 BFGS: 228 09:40:56 -1229.973148 0.099241 BFGS: 229 09:40:57 -1229.974785 0.099260 BFGS: 230 09:40:58 -1229.976422 0.099281 BFGS: 231 09:40:59 -1229.978059 0.099304 BFGS: 232 09:41:01 -1229.979697 0.099330 BFGS: 233 09:41:02 -1229.981336 0.099359 BFGS: 234 09:41:03 -1229.982972 0.099390 BFGS: 235 09:41:05 -1229.984607 0.099404 BFGS: 236 09:41:06 -1229.986241 0.099393 BFGS: 237 09:41:07 -1229.987868 0.099372 BFGS: 238 09:41:08 -1229.989484 0.099340 BFGS: 239 09:41:10 -1229.991089 0.099298 BFGS: 240 09:41:11 -1229.992682 0.099245 BFGS: 241 09:41:12 -1229.994264 0.099183 BFGS: 242 09:41:12 -1229.995835 0.099110 BFGS: 243 09:41:13 -1229.997395 0.099027 BFGS: 244 09:41:14 -1229.998945 0.098934 BFGS: 245 09:41:15 -1230.000483 0.098831 BFGS: 246 09:41:16 -1230.002011 0.098719 BFGS: 247 09:41:17 -1230.003529 0.098597 BFGS: 248 09:41:18 -1230.005036 0.098466 BFGS: 249 09:41:19 -1230.006534 0.098327 BFGS: 250 09:41:20 -1230.008021 0.098179 BFGS: 251 09:41:21 -1230.009499 0.098022 BFGS: 252 09:41:22 -1230.010967 0.097857 BFGS: 253 09:41:23 -1230.012426 0.097685 BFGS: 254 09:41:24 -1230.013876 0.097505 BFGS: 255 09:41:24 -1230.015316 0.097318 BFGS: 256 09:41:25 -1230.016747 0.097124 BFGS: 257 09:41:26 -1230.018170 0.096924 BFGS: 258 09:41:27 -1230.019584 0.096717 BFGS: 259 09:41:28 -1230.020989 0.096504 BFGS: 260 09:41:29 -1230.022386 0.096285 BFGS: 261 09:41:30 -1230.023774 0.096061 BFGS: 262 09:41:31 -1230.025155 0.095832 BFGS: 263 09:41:33 -1230.026527 0.095597 BFGS: 264 09:41:34 -1230.027891 0.095358 BFGS: 265 09:41:35 -1230.029248 0.095115 BFGS: 266 09:41:36 -1230.030597 0.094868 BFGS: 267 09:41:37 -1230.031939 0.094617 BFGS: 268 09:41:38 -1230.033273 0.094362 BFGS: 269 09:41:38 -1230.034599 0.094103 BFGS: 270 09:41:39 -1230.035919 0.093841 BFGS: 271 09:41:40 -1230.037231 0.093577 BFGS: 272 09:41:41 -1230.038536 0.093310 BFGS: 273 09:41:42 -1230.039835 0.093041 BFGS: 274 09:41:43 -1230.041127 0.092770 BFGS: 275 09:41:44 -1230.042413 0.092497 BFGS: 276 09:41:45 -1230.043692 0.092222 BFGS: 277 09:41:45 -1230.044965 0.091946 BFGS: 278 09:41:46 -1230.046232 0.091669 BFGS: 279 09:41:48 -1230.047493 0.091392 BFGS: 280 09:41:48 -1230.048748 0.091113 BFGS: 281 09:41:50 -1230.049997 0.090835 BFGS: 282 09:41:51 -1230.051240 0.090556 BFGS: 283 09:41:52 -1230.052478 0.090277 BFGS: 284 09:41:53 -1230.053711 0.089998 BFGS: 285 09:41:54 -1230.054938 0.089720 BFGS: 286 09:41:55 -1230.056160 0.089442 BFGS: 287 09:41:56 -1230.057377 0.089164 BFGS: 288 09:41:56 -1230.058589 0.088888 BFGS: 289 09:41:57 -1230.059796 0.088612 BFGS: 290 09:41:57 -1230.060998 0.088338 BFGS: 291 09:41:58 -1230.062196 0.088065 BFGS: 292 09:42:00 -1230.063389 0.087793 BFGS: 293 09:42:01 -1230.064577 0.087523 BFGS: 294 09:42:02 -1230.065759 0.087254 BFGS: 295 09:42:03 -1230.066927 0.086956 BFGS: 296 09:42:04 -1230.068083 0.086630 BFGS: 297 09:42:05 -1230.069228 0.086292 BFGS: 298 09:42:06 -1230.070361 0.085945 BFGS: 299 09:42:07 -1230.071484 0.085589 BFGS: 300 09:42:08 -1230.072596 0.085226 BFGS: 301 09:42:09 -1230.073698 0.084853 BFGS: 302 09:42:10 -1230.074788 0.084472 BFGS: 303 09:42:11 -1230.075867 0.084083 BFGS: 304 09:42:12 -1230.076936 0.083685 BFGS: 305 09:42:13 -1230.077994 0.083278 BFGS: 306 09:42:14 -1230.079041 0.082864 BFGS: 307 09:42:15 -1230.080077 0.082441 BFGS: 308 09:42:16 -1230.081103 0.082011 BFGS: 309 09:42:17 -1230.082119 0.081573 BFGS: 310 09:42:18 -1230.083124 0.081128 BFGS: 311 09:42:19 -1230.084119 0.080676 BFGS: 312 09:42:20 -1230.085103 0.080217 BFGS: 313 09:42:20 -1230.086078 0.079752 BFGS: 314 09:42:21 -1230.087042 0.079280 BFGS: 315 09:42:22 -1230.087996 0.078801 BFGS: 316 09:42:23 -1230.088940 0.078317 BFGS: 317 09:42:24 -1230.089874 0.077826 BFGS: 318 09:42:25 -1230.090799 0.077330 BFGS: 319 09:42:26 -1230.091713 0.076828 BFGS: 320 09:42:27 -1230.092617 0.076320 BFGS: 321 09:42:28 -1230.093512 0.075807 BFGS: 322 09:42:29 -1230.094397 0.075289 BFGS: 323 09:42:30 -1230.095272 0.074765 BFGS: 324 09:42:31 -1230.096137 0.074235 BFGS: 325 09:42:32 -1230.096993 0.073701 BFGS: 326 09:42:33 -1230.097838 0.073161 BFGS: 327 09:42:34 -1230.098674 0.072616 BFGS: 328 09:42:34 -1230.099500 0.072066 BFGS: 329 09:42:35 -1230.100316 0.071511 BFGS: 330 09:42:36 -1230.101123 0.070950 BFGS: 331 09:42:37 -1230.101920 0.070384 BFGS: 332 09:42:38 -1230.102707 0.069815 BFGS: 333 09:42:39 -1230.103486 0.069244 BFGS: 334 09:42:40 -1230.104256 0.068671 BFGS: 335 09:42:41 -1230.105017 0.068096 BFGS: 336 09:42:42 -1230.105770 0.067521 BFGS: 337 09:42:43 -1230.106515 0.066945 BFGS: 338 09:42:44 -1230.107252 0.066369 BFGS: 339 09:42:45 -1230.107981 0.065793 BFGS: 340 09:42:46 -1230.108703 0.065219 BFGS: 341 09:42:47 -1230.109418 0.064646 BFGS: 342 09:42:48 -1230.110125 0.064075 BFGS: 343 09:42:49 -1230.110826 0.063506 BFGS: 344 09:42:50 -1230.111521 0.062941 BFGS: 345 09:42:50 -1230.112209 0.062378 BFGS: 346 09:42:51 -1230.112891 0.061819 BFGS: 347 09:42:52 -1230.113567 0.061264 BFGS: 348 09:42:53 -1230.114237 0.060714 BFGS: 349 09:42:54 -1230.114901 0.060168 BFGS: 350 09:42:55 -1230.115561 0.059627 BFGS: 351 09:42:56 -1230.116215 0.059092 BFGS: 352 09:42:57 -1230.116864 0.058563 BFGS: 353 09:42:58 -1230.117508 0.058040 BFGS: 354 09:42:59 -1230.118142 0.057512 BFGS: 355 09:43:00 -1230.118768 0.056965 BFGS: 356 09:43:01 -1230.119384 0.056409 BFGS: 357 09:43:02 -1230.119990 0.055846 BFGS: 358 09:43:03 -1230.120585 0.055276 BFGS: 359 09:43:04 -1230.121170 0.054699 BFGS: 360 09:43:05 -1230.121745 0.054116 BFGS: 361 09:43:05 -1230.122310 0.053526 BFGS: 362 09:43:06 -1230.122865 0.052930 BFGS: 363 09:43:07 -1230.123410 0.052329 BFGS: 364 09:43:07 -1230.123945 0.051721 BFGS: 365 09:43:08 -1230.124471 0.051107 BFGS: 366 09:43:09 -1230.124987 0.050489 BFGS: 367 09:43:10 -1230.125494 0.049864 BFGS: 368 09:43:11 -1230.125991 0.049235 BFGS: 369 09:43:12 -1230.126480 0.048601 BFGS: 370 09:43:13 -1230.126959 0.047962 BFGS: 371 09:43:14 -1230.127429 0.047318 BFGS: 372 09:43:14 -1230.127890 0.046669 BFGS: 373 09:43:15 -1230.128342 0.046016 BFGS: 374 09:43:16 -1230.128785 0.045357 BFGS: 375 09:43:16 -1230.129218 0.044694 BFGS: 376 09:43:17 -1230.129643 0.044026 BFGS: 377 09:43:18 -1230.130059 0.043353 BFGS: 378 09:43:19 -1230.130466 0.042675 BFGS: 379 09:43:20 -1230.130863 0.041991 BFGS: 380 09:43:21 -1230.131251 0.041301 BFGS: 381 09:43:21 -1230.131630 0.040605 BFGS: 382 09:43:22 -1230.132000 0.039903 BFGS: 383 09:43:23 -1230.132360 0.039193 BFGS: 384 09:43:24 -1230.132710 0.038476 BFGS: 385 09:43:25 -1230.133050 0.037750 BFGS: 386 09:43:26 -1230.133381 0.037015 BFGS: 387 09:43:26 -1230.133701 0.036271 BFGS: 388 09:43:27 -1230.134011 0.035515 BFGS: 389 09:43:28 -1230.134310 0.034747 BFGS: 390 09:43:29 -1230.134598 0.033966 BFGS: 391 09:43:30 -1230.134875 0.033171 BFGS: 392 09:43:31 -1230.135140 0.032359 BFGS: 393 09:43:31 -1230.135394 0.031529 BFGS: 394 09:43:32 -1230.135635 0.030679 BFGS: 395 09:43:32 -1230.135863 0.029806 BFGS: 396 09:43:33 -1230.136079 0.028908 BFGS: 397 09:43:34 -1230.136281 0.027981 BFGS: 398 09:43:35 -1230.136469 0.027021 BFGS: 399 09:43:36 -1230.136643 0.026022 BFGS: 400 09:43:37 -1230.136803 0.024979 BFGS: 401 09:43:37 -1230.136946 0.023884 BFGS: 402 09:43:38 -1230.137075 0.022726 BFGS: 403 09:43:39 -1230.137187 0.021492 BFGS: 404 09:43:40 -1230.137284 0.020169 BFGS: 405 09:43:41 -1230.137366 0.018735 BFGS: 406 09:43:42 -1230.137432 0.017152 BFGS: 407 09:43:43 -1230.137485 0.015350 BFGS: 408 09:43:43 -1230.137527 0.013167 BFGS: 409 09:43:44 -1230.137562 0.010625 BFGS: 410 09:43:45 -1230.137604 0.008015 BFGS: 411 09:43:46 -1230.137695 0.002952 BFGS: 412 09:43:46 -1230.137756 0.000665 BFGS: 413 09:43:47 -1230.137790 0.000405 BFGS: 414 09:43:48 -1230.137809 0.000439 BFGS: 415 09:43:48 -1230.137813 0.000115 BFGS: 416 09:43:49 -1230.137813 0.000082 BFGS: 417 09:43:50 -1230.137813 0.000078 BFGS: 418 09:43:51 -1230.137813 0.000061 BFGS: 419 09:43:52 -1230.137813 0.000015 BFGS: 420 09:43:53 -1230.137813 0.000005 BFGS: 421 09:43:53 -1230.137813 0.000003 BFGS: 422 09:43:54 -1230.137813 0.000001 BFGS: 423 09:43:55 -1230.137813 0.000000 BFGS: 424 09:43:55 -1230.137813 0.000000 BFGS: 425 09:43:56 -1230.137813 0.000000 BFGS: 426 09:43:57 -1230.137813 0.000000 BFGS: 427 09:43:58 -1230.137813 0.000000 Minimization converged after 427 steps. Maximum force component: 3.8818798178470224e-09 eV/Angstrom Maximum stress component: 1.8007771297745406e-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([[9.258734701782345, -4.963225017989429e-18, -8.919707042754784e-36], [-4.629367350891172, 8.01829945864405, -1.7921553044494348e-35], [-2.3985712710951558e-35, -6.87924108271879e-35, 23.573050023975785]]) forces = [[-2.73082331e-09 1.57664157e-09 -3.88187982e-09] [ 4.79548740e-25 -3.15328314e-09 -3.88187982e-09] [ 2.73082331e-09 1.57664157e-09 -3.88187982e-09] [ 2.73082331e-09 -1.57664157e-09 3.88187982e-09] [-2.73082331e-09 -1.57664157e-09 3.88187982e-09] [ 2.05911778e-25 3.15328314e-09 3.88187982e-09] [-2.73082331e-09 1.57664157e-09 -3.88187982e-09] [-2.05911778e-25 -3.15328314e-09 -3.88187982e-09] [ 2.73082331e-09 1.57664157e-09 -3.88187982e-09] [ 2.73082331e-09 -1.57664157e-09 3.88187982e-09] [-2.73082331e-09 -1.57664157e-09 3.88187982e-09] [-8.83375114e-28 3.15328314e-09 3.88187982e-09] [-2.73082331e-09 1.57664157e-09 -3.88187982e-09] [-2.70986837e-25 -3.15328314e-09 -3.88187982e-09] [ 2.73082331e-09 1.57664157e-09 -3.88187982e-09] [ 2.73082331e-09 -1.57664157e-09 3.88187982e-09] [-2.73082331e-09 -1.57664157e-09 3.88187982e-09] [ 4.77781990e-25 3.15328314e-09 3.88187982e-09] [ 1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [-3.21925433e-25 1.89004633e-09 -2.70017672e-10] [-1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [-1.63682814e-09 9.45023165e-10 2.70017672e-10] [ 1.63682814e-09 9.45023165e-10 2.70017672e-10] [ 2.89387904e-25 -1.89004633e-09 2.70017672e-10] [ 1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [ 1.56739932e-25 1.89004633e-09 -2.70017672e-10] [-1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [-1.63682814e-09 9.45023165e-10 2.70017672e-10] [ 1.63682814e-09 9.45023165e-10 2.70017672e-10] [-9.16648732e-26 -1.89004633e-09 2.70017672e-10] [ 1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [ 9.16648732e-26 1.89004633e-09 -2.70017672e-10] [-1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [-1.63682814e-09 9.45023165e-10 2.70017672e-10] [ 1.63682814e-09 9.45023165e-10 2.70017672e-10] [-3.30997556e-25 -1.89004633e-09 2.70017672e-10] [-5.34480084e-10 -7.57583938e-12 1.60710797e-09] [ 2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-5.34480084e-10 7.57583938e-12 -1.60710797e-09] [ 2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-5.34480084e-10 -7.57583938e-12 1.60710797e-09] [ 2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-5.34480084e-10 7.57583938e-12 -1.60710797e-09] [ 2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-5.34480084e-10 -7.57583938e-12 1.60710797e-09] [ 2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-5.34480084e-10 7.57583938e-12 -1.60710797e-09] [ 2.73800911e-10 4.59085411e-10 -1.60710797e-09] [ 5.34480084e-10 7.57583938e-12 -1.60710797e-09] [-2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 5.34480084e-10 -7.57583938e-12 1.60710797e-09] [-2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 5.34480084e-10 7.57583938e-12 -1.60710797e-09] [-2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 5.34480084e-10 -7.57583938e-12 1.60710797e-09] [-2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 5.34480084e-10 7.57583938e-12 -1.60710797e-09] [-2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 5.34480084e-10 -7.57583938e-12 1.60710797e-09] [-2.73800911e-10 -4.59085411e-10 1.60710797e-09] [-1.19931201e-10 -7.91155682e-11 2.43164472e-10] [ 1.28481692e-10 -6.43056823e-11 2.43164472e-10] [-8.55049160e-12 1.43421250e-10 2.43164472e-10] [-8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [-1.19931201e-10 7.91155682e-11 -2.43164472e-10] [ 1.28481692e-10 6.43056823e-11 -2.43164472e-10] [-1.19931201e-10 -7.91155682e-11 2.43164472e-10] [ 1.28481692e-10 -6.43056823e-11 2.43164472e-10] [-8.55049160e-12 1.43421250e-10 2.43164472e-10] [-8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [-1.19931201e-10 7.91155682e-11 -2.43164472e-10] [ 1.28481692e-10 6.43056823e-11 -2.43164472e-10] [-1.19931201e-10 -7.91155682e-11 2.43164472e-10] [ 1.28481692e-10 -6.43056823e-11 2.43164472e-10] [-8.55049160e-12 1.43421250e-10 2.43164472e-10] [-8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [-1.19931201e-10 7.91155682e-11 -2.43164472e-10] [ 1.28481692e-10 6.43056823e-11 -2.43164472e-10] [ 1.19931201e-10 7.91155682e-11 -2.43164472e-10] [-1.28481692e-10 6.43056823e-11 -2.43164472e-10] [ 8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [ 8.55049160e-12 1.43421250e-10 2.43164472e-10] [ 1.19931201e-10 -7.91155682e-11 2.43164472e-10] [-1.28481692e-10 -6.43056823e-11 2.43164472e-10] [ 1.19931201e-10 7.91155682e-11 -2.43164472e-10] [-1.28481692e-10 6.43056823e-11 -2.43164472e-10] [ 8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [ 8.55049160e-12 1.43421250e-10 2.43164472e-10] [ 1.19931201e-10 -7.91155682e-11 2.43164472e-10] [-1.28481692e-10 -6.43056823e-11 2.43164472e-10] [ 1.19931201e-10 7.91155682e-11 -2.43164472e-10] [-1.28481692e-10 6.43056823e-11 -2.43164472e-10] [ 8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [ 8.55049160e-12 1.43421250e-10 2.43164472e-10] [ 1.19931201e-10 -7.91155682e-11 2.43164472e-10] [-1.28481692e-10 -6.43056823e-11 2.43164472e-10] [ 8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [-2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 8.05266512e-10 1.50829815e-10 3.37632275e-09] [-2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [-2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 8.05266512e-10 1.50829815e-10 3.37632275e-09] [-2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [-2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 8.05266512e-10 1.50829815e-10 3.37632275e-09] [-2.72010804e-10 -7.72796164e-10 3.37632275e-09] [-8.05266512e-10 1.50829815e-10 3.37632275e-09] [ 2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [ 2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-8.05266512e-10 1.50829815e-10 3.37632275e-09] [ 2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [ 2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-8.05266512e-10 1.50829815e-10 3.37632275e-09] [ 2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [ 2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-4.56837422e-10 -5.94329734e-10 6.94908639e-10] [ 7.43123358e-10 -9.84679460e-11 6.94908639e-10] [-2.86285937e-10 6.92797679e-10 6.94908639e-10] [-2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [-4.56837422e-10 5.94329734e-10 -6.94908639e-10] [ 7.43123358e-10 9.84679460e-11 -6.94908639e-10] [-4.56837422e-10 -5.94329734e-10 6.94908639e-10] [ 7.43123358e-10 -9.84679460e-11 6.94908639e-10] [-2.86285937e-10 6.92797679e-10 6.94908639e-10] [-2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [-4.56837422e-10 5.94329734e-10 -6.94908639e-10] [ 7.43123358e-10 9.84679460e-11 -6.94908639e-10] [-4.56837422e-10 -5.94329734e-10 6.94908639e-10] [ 7.43123358e-10 -9.84679460e-11 6.94908639e-10] [-2.86285937e-10 6.92797679e-10 6.94908639e-10] [-2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [-4.56837422e-10 5.94329734e-10 -6.94908639e-10] [ 7.43123358e-10 9.84679460e-11 -6.94908639e-10] [ 4.56837422e-10 5.94329734e-10 -6.94908639e-10] [-7.43123358e-10 9.84679460e-11 -6.94908639e-10] [ 2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [ 2.86285937e-10 6.92797679e-10 6.94908639e-10] [ 4.56837422e-10 -5.94329734e-10 6.94908639e-10] [-7.43123358e-10 -9.84679460e-11 6.94908639e-10] [ 4.56837422e-10 5.94329734e-10 -6.94908639e-10] [-7.43123358e-10 9.84679460e-11 -6.94908639e-10] [ 2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [ 2.86285937e-10 6.92797679e-10 6.94908639e-10] [ 4.56837422e-10 -5.94329734e-10 6.94908639e-10] [-7.43123358e-10 -9.84679460e-11 6.94908639e-10] [ 4.56837422e-10 5.94329734e-10 -6.94908639e-10] [-7.43123358e-10 9.84679460e-11 -6.94908639e-10] [ 2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [ 2.86285937e-10 6.92797679e-10 6.94908639e-10] [ 4.56837422e-10 -5.94329734e-10 6.94908639e-10] [-7.43123358e-10 -9.84679460e-11 6.94908639e-10]] stress = [-1.80077713e-10 -1.80077713e-10 -1.43010316e-10 1.90126972e-32 3.85533161e-32 -5.88398015e-26] energy per atom = -6.834098961306771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0