element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 10:43:05 -1629.764945 1.683123 BFGS: 1 10:43:06 -1633.772192 0.394440 BFGS: 2 10:43:07 -1633.976311 0.196221 BFGS: 3 10:43:09 -1634.082931 0.164542 BFGS: 4 10:43:10 -1634.219519 0.240368 BFGS: 5 10:43:11 -1634.264649 0.108749 BFGS: 6 10:43:12 -1634.277148 0.086530 BFGS: 7 10:43:13 -1634.279669 0.087328 BFGS: 8 10:43:14 -1634.280794 0.088574 BFGS: 9 10:43:16 -1634.281802 0.090043 BFGS: 10 10:43:17 -1634.282796 0.091024 BFGS: 11 10:43:18 -1634.285509 0.092636 BFGS: 12 10:43:19 -1634.292167 0.095047 BFGS: 13 10:43:21 -1634.300472 0.099478 BFGS: 14 10:43:23 -1634.309680 0.115747 BFGS: 15 10:43:23 -1634.319587 0.127802 BFGS: 16 10:43:25 -1634.330005 0.137351 BFGS: 17 10:43:25 -1634.340804 0.145255 BFGS: 18 10:43:26 -1634.351896 0.152010 BFGS: 19 10:43:26 -1634.363220 0.157923 BFGS: 20 10:43:27 -1634.374732 0.163196 BFGS: 21 10:43:28 -1634.386398 0.167969 BFGS: 22 10:43:28 -1634.398194 0.172344 BFGS: 23 10:43:29 -1634.410098 0.176397 BFGS: 24 10:43:29 -1634.422096 0.180184 BFGS: 25 10:43:30 -1634.434174 0.183752 BFGS: 26 10:43:31 -1634.446321 0.187137 BFGS: 27 10:43:31 -1634.458529 0.190367 BFGS: 28 10:43:32 -1634.470788 0.193468 BFGS: 29 10:43:34 -1634.483092 0.196461 BFGS: 30 10:43:36 -1634.495434 0.199364 BFGS: 31 10:43:37 -1634.507808 0.202191 BFGS: 32 10:43:38 -1634.520209 0.204958 BFGS: 33 10:43:39 -1634.532632 0.207676 BFGS: 34 10:43:39 -1634.545071 0.210358 BFGS: 35 10:43:40 -1634.557520 0.213016 BFGS: 36 10:43:41 -1634.569973 0.215663 BFGS: 37 10:43:42 -1634.582381 0.218385 BFGS: 38 10:43:42 -1634.594672 0.221318 BFGS: 39 10:43:43 -1634.606748 0.224611 BFGS: 40 10:43:44 -1634.618450 0.228512 BFGS: 41 10:43:45 -1634.629498 0.233412 BFGS: 42 10:43:46 -1634.639531 0.239546 BFGS: 43 10:43:47 -1634.660324 0.220873 BFGS: 44 10:43:48 -1634.674061 0.218869 BFGS: 45 10:43:49 -1634.687759 0.217632 BFGS: 46 10:43:49 -1634.701475 0.216615 BFGS: 47 10:43:50 -1634.715200 0.215671 BFGS: 48 10:43:51 -1634.728918 0.214676 BFGS: 49 10:43:52 -1634.742592 0.213462 BFGS: 50 10:43:52 -1634.756137 0.211623 BFGS: 51 10:43:53 -1634.769084 0.207812 BFGS: 52 10:43:55 -1634.289434 0.668222 BFGS: 53 10:43:55 -1634.588268 0.458315 BFGS: 54 10:43:57 -1634.737617 0.310550 BFGS: 55 10:43:58 -1634.815564 0.206932 BFGS: 56 10:43:59 -1634.859212 0.133916 BFGS: 57 10:44:00 -1634.886547 0.090307 BFGS: 58 10:44:02 -1634.906145 0.094932 BFGS: 59 10:44:03 -1634.922043 0.098472 BFGS: 60 10:44:03 -1634.936138 0.101271 BFGS: 61 10:44:04 -1634.949335 0.103555 BFGS: 62 10:44:05 -1634.962083 0.105470 BFGS: 63 10:44:06 -1634.974615 0.107114 BFGS: 64 10:44:07 -1634.987052 0.108552 BFGS: 65 10:44:07 -1634.999463 0.109830 BFGS: 66 10:44:08 -1635.011885 0.110982 BFGS: 67 10:44:09 -1635.024339 0.112031 BFGS: 68 10:44:10 -1635.036837 0.112996 BFGS: 69 10:44:11 -1635.049383 0.113892 BFGS: 70 10:44:12 -1635.061982 0.115899 BFGS: 71 10:44:13 -1635.074633 0.121681 BFGS: 72 10:44:14 -1635.087335 0.127094 BFGS: 73 10:44:16 -1635.100088 0.132187 BFGS: 74 10:44:17 -1635.112889 0.136999 BFGS: 75 10:44:19 -1635.125737 0.141565 BFGS: 76 10:44:20 -1635.138629 0.145911 BFGS: 77 10:44:21 -1635.151563 0.150063 BFGS: 78 10:44:23 -1635.164537 0.154040 BFGS: 79 10:44:24 -1635.177549 0.157862 BFGS: 80 10:44:25 -1635.190597 0.161543 BFGS: 81 10:44:27 -1635.203678 0.165098 BFGS: 82 10:44:28 -1635.216792 0.168538 BFGS: 83 10:44:29 -1635.229937 0.171874 BFGS: 84 10:44:29 -1635.243109 0.175117 BFGS: 85 10:44:31 -1635.256309 0.178274 BFGS: 86 10:44:32 -1635.269534 0.181354 BFGS: 87 10:44:33 -1635.282782 0.184364 BFGS: 88 10:44:34 -1635.296053 0.187310 BFGS: 89 10:44:35 -1635.309344 0.190198 BFGS: 90 10:44:36 -1635.322653 0.193035 BFGS: 91 10:44:37 -1635.335980 0.195825 BFGS: 92 10:44:38 -1635.349323 0.198573 BFGS: 93 10:44:39 -1635.362680 0.201285 BFGS: 94 10:44:40 -1635.376050 0.203963 BFGS: 95 10:44:41 -1635.389431 0.206614 BFGS: 96 10:44:42 -1635.402820 0.209242 BFGS: 97 10:44:43 -1635.416217 0.211851 BFGS: 98 10:44:44 -1635.429618 0.214447 BFGS: 99 10:44:45 -1635.443019 0.217041 BFGS: 100 10:44:46 -1635.456420 0.219632 BFGS: 101 10:44:48 -1635.469820 0.222217 BFGS: 102 10:44:49 -1635.483220 0.224798 BFGS: 103 10:44:50 -1635.496619 0.227374 BFGS: 104 10:44:51 -1635.510018 0.229946 BFGS: 105 10:44:52 -1635.523416 0.232513 BFGS: 106 10:44:53 -1635.536814 0.235075 BFGS: 107 10:44:54 -1635.550212 0.237632 BFGS: 108 10:44:55 -1635.563609 0.240185 BFGS: 109 10:44:56 -1635.577007 0.242733 BFGS: 110 10:44:57 -1635.590404 0.245276 BFGS: 111 10:44:58 -1635.603801 0.247815 BFGS: 112 10:44:59 -1635.617197 0.250349 BFGS: 113 10:45:00 -1635.630594 0.252878 BFGS: 114 10:45:01 -1635.643991 0.255403 BFGS: 115 10:45:02 -1635.657388 0.257923 BFGS: 116 10:45:03 -1635.670785 0.260438 BFGS: 117 10:45:03 -1635.684182 0.262949 BFGS: 118 10:45:05 -1635.697579 0.265455 BFGS: 119 10:45:06 -1635.710976 0.267956 BFGS: 120 10:45:07 -1635.724374 0.270452 BFGS: 121 10:45:08 -1635.737772 0.272944 BFGS: 122 10:45:09 -1635.751170 0.275431 BFGS: 123 10:45:10 -1635.764568 0.277914 BFGS: 124 10:45:11 -1635.777967 0.280392 BFGS: 125 10:45:12 -1635.791366 0.282865 BFGS: 126 10:45:13 -1635.804766 0.285334 BFGS: 127 10:45:14 -1635.818166 0.287797 BFGS: 128 10:45:15 -1635.831567 0.290257 BFGS: 129 10:45:15 -1635.844968 0.292711 BFGS: 130 10:45:16 -1635.858370 0.295161 BFGS: 131 10:45:17 -1635.871773 0.297607 BFGS: 132 10:45:18 -1635.885176 0.300047 BFGS: 133 10:45:20 -1635.898580 0.302483 BFGS: 134 10:45:21 -1635.911985 0.304915 BFGS: 135 10:45:22 -1635.925390 0.307342 BFGS: 136 10:45:23 -1635.938797 0.309764 BFGS: 137 10:45:24 -1635.952204 0.312181 BFGS: 138 10:45:25 -1635.965612 0.314594 BFGS: 139 10:45:26 -1635.979021 0.317003 BFGS: 140 10:45:27 -1635.992432 0.319406 BFGS: 141 10:45:28 -1636.005843 0.321805 BFGS: 142 10:45:28 -1636.019255 0.324200 BFGS: 143 10:45:29 -1636.032669 0.326590 BFGS: 144 10:45:30 -1636.046083 0.328975 BFGS: 145 10:45:30 -1636.059499 0.331355 BFGS: 146 10:45:31 -1636.072916 0.333731 BFGS: 147 10:45:32 -1636.086335 0.336103 BFGS: 148 10:45:33 -1636.099754 0.338470 BFGS: 149 10:45:33 -1636.113175 0.340832 BFGS: 150 10:45:34 -1636.126598 0.343189 BFGS: 151 10:45:35 -1636.140022 0.345542 BFGS: 152 10:45:36 -1636.153447 0.347891 BFGS: 153 10:45:37 -1636.166874 0.350235 BFGS: 154 10:45:38 -1636.180302 0.352574 BFGS: 155 10:45:39 -1636.193732 0.354909 BFGS: 156 10:45:39 -1636.207164 0.357239 BFGS: 157 10:45:40 -1636.220597 0.359564 BFGS: 158 10:45:41 -1636.234032 0.361885 BFGS: 159 10:45:42 -1636.247469 0.364202 BFGS: 160 10:45:43 -1636.260908 0.366513 BFGS: 161 10:45:43 -1636.274349 0.368821 BFGS: 162 10:45:44 -1636.287791 0.371123 BFGS: 163 10:45:45 -1636.301235 0.373422 BFGS: 164 10:45:47 -1636.314682 0.375715 BFGS: 165 10:45:48 -1636.328130 0.378004 BFGS: 166 10:45:49 -1636.341580 0.380289 BFGS: 167 10:45:50 -1636.355033 0.382569 BFGS: 168 10:45:51 -1636.368487 0.384844 BFGS: 169 10:45:52 -1636.381944 0.387115 BFGS: 170 10:45:53 -1636.395403 0.389381 BFGS: 171 10:45:54 -1636.408864 0.391643 BFGS: 172 10:45:55 -1636.422328 0.393901 BFGS: 173 10:45:56 -1636.435794 0.396153 BFGS: 174 10:45:56 -1636.449262 0.398402 BFGS: 175 10:45:58 -1636.462733 0.400645 BFGS: 176 10:45:58 -1636.476206 0.402885 BFGS: 177 10:45:59 -1636.489682 0.405119 BFGS: 178 10:46:00 -1636.503161 0.407350 BFGS: 179 10:46:01 -1636.516641 0.409575 BFGS: 180 10:46:02 -1636.530125 0.411797 BFGS: 181 10:46:03 -1636.543611 0.414013 BFGS: 182 10:46:04 -1636.557100 0.416226 BFGS: 183 10:46:05 -1636.570592 0.418433 BFGS: 184 10:46:06 -1636.584087 0.420637 BFGS: 185 10:46:07 -1636.597585 0.422836 BFGS: 186 10:46:08 -1636.611085 0.425030 BFGS: 187 10:46:08 -1636.624589 0.427220 BFGS: 188 10:46:10 -1636.638095 0.429405 BFGS: 189 10:46:11 -1636.651605 0.431586 BFGS: 190 10:46:12 -1636.665117 0.433763 BFGS: 191 10:46:13 -1636.678633 0.435935 BFGS: 192 10:46:14 -1636.692152 0.438103 BFGS: 193 10:46:15 -1636.705675 0.440266 BFGS: 194 10:46:16 -1636.719200 0.442425 BFGS: 195 10:46:18 -1636.732729 0.444579 BFGS: 196 10:46:19 -1636.746262 0.446729 BFGS: 197 10:46:20 -1636.759797 0.448875 BFGS: 198 10:46:20 -1636.773337 0.451016 BFGS: 199 10:46:22 -1636.786880 0.453153 BFGS: 200 10:46:24 -1636.800426 0.455285 BFGS: 201 10:46:25 -1636.813976 0.457413 BFGS: 202 10:46:26 -1636.827530 0.459536 BFGS: 203 10:46:26 -1636.841087 0.461656 BFGS: 204 10:46:27 -1636.854649 0.463770 BFGS: 205 10:46:28 -1636.868214 0.465881 BFGS: 206 10:46:29 -1636.881783 0.467987 BFGS: 207 10:46:30 -1636.895356 0.470088 BFGS: 208 10:46:31 -1636.908933 0.472186 BFGS: 209 10:46:31 -1636.922514 0.474278 BFGS: 210 10:46:32 -1636.936099 0.476367 BFGS: 211 10:46:32 -1636.949688 0.478451 BFGS: 212 10:46:33 -1636.963282 0.480531 BFGS: 213 10:46:33 -1636.976880 0.482607 BFGS: 214 10:46:34 -1636.990482 0.484678 BFGS: 215 10:46:35 -1637.004089 0.486745 BFGS: 216 10:46:35 -1637.017699 0.488807 BFGS: 217 10:46:36 -1637.031315 0.490865 BFGS: 218 10:46:37 -1637.044935 0.492919 BFGS: 219 10:46:38 -1637.058559 0.494969 BFGS: 220 10:46:39 -1637.072189 0.497014 BFGS: 221 10:46:39 -1637.085823 0.499055 BFGS: 222 10:46:40 -1637.099461 0.501092 BFGS: 223 10:46:40 -1637.113105 0.503125 BFGS: 224 10:46:40 -1637.126753 0.505153 BFGS: 225 10:46:41 -1637.140407 0.507177 BFGS: 226 10:46:42 -1637.154065 0.509197 BFGS: 227 10:46:43 -1637.167728 0.511212 BFGS: 228 10:46:43 -1637.181397 0.513224 BFGS: 229 10:46:44 -1637.195071 0.515231 BFGS: 230 10:46:44 -1637.208750 0.517234 BFGS: 231 10:46:45 -1637.222434 0.519232 BFGS: 232 10:46:46 -1637.236123 0.521227 BFGS: 233 10:46:47 -1637.249819 0.523217 BFGS: 234 10:46:47 -1637.263519 0.525203 BFGS: 235 10:46:48 -1637.277225 0.527185 BFGS: 236 10:46:48 -1637.290937 0.529162 BFGS: 237 10:46:49 -1637.304654 0.531136 BFGS: 238 10:46:50 -1637.318377 0.533105 BFGS: 239 10:46:51 -1637.332106 0.535070 BFGS: 240 10:46:52 -1637.345841 0.537031 BFGS: 241 10:46:52 -1637.359582 0.538988 BFGS: 242 10:46:53 -1637.373329 0.540941 BFGS: 243 10:46:54 -1637.387081 0.542889 BFGS: 244 10:46:55 -1637.400840 0.544834 BFGS: 245 10:46:55 -1637.414605 0.546774 BFGS: 246 10:46:57 -1637.428377 0.548710 BFGS: 247 10:46:58 -1637.442155 0.550643 BFGS: 248 10:46:59 -1637.455939 0.552571 BFGS: 249 10:47:00 -1637.469730 0.554495 BFGS: 250 10:47:01 -1637.483527 0.556415 BFGS: 251 10:47:02 -1637.497331 0.558330 BFGS: 252 10:47:03 -1637.511141 0.560242 BFGS: 253 10:47:04 -1637.524958 0.562150 BFGS: 254 10:47:05 -1637.538783 0.564054 BFGS: 255 10:47:05 -1637.552614 0.565953 BFGS: 256 10:47:07 -1637.566452 0.567849 BFGS: 257 10:47:08 -1637.580297 0.569741 BFGS: 258 10:47:09 -1637.594149 0.571629 BFGS: 259 10:47:09 -1637.608008 0.573512 BFGS: 260 10:47:10 -1637.621875 0.575392 BFGS: 261 10:47:10 -1637.635749 0.577268 BFGS: 262 10:47:11 -1637.649630 0.579140 BFGS: 263 10:47:12 -1637.663519 0.581007 BFGS: 264 10:47:12 -1637.677416 0.582871 BFGS: 265 10:47:13 -1637.691320 0.584731 BFGS: 266 10:47:14 -1637.705232 0.586588 BFGS: 267 10:47:14 -1637.719152 0.588440 BFGS: 268 10:47:15 -1637.733080 0.590288 BFGS: 269 10:47:16 -1637.747015 0.592132 BFGS: 270 10:47:17 -1637.760959 0.593973 BFGS: 271 10:47:18 -1637.774911 0.595810 BFGS: 272 10:47:18 -1637.788871 0.597643 BFGS: 273 10:47:19 -1637.802839 0.599472 BFGS: 274 10:47:20 -1637.816816 0.601297 BFGS: 275 10:47:21 -1637.830801 0.603118 BFGS: 276 10:47:21 -1637.844795 0.604936 BFGS: 277 10:47:22 -1637.858797 0.606749 BFGS: 278 10:47:22 -1637.872809 0.608560 BFGS: 279 10:47:23 -1637.886829 0.610366 BFGS: 280 10:47:24 -1637.900857 0.612168 BFGS: 281 10:47:25 -1637.914895 0.613967 BFGS: 282 10:47:26 -1637.928942 0.615762 BFGS: 283 10:47:27 -1637.942998 0.617553 BFGS: 284 10:47:28 -1637.957063 0.619341 BFGS: 285 10:47:29 -1637.971138 0.621125 BFGS: 286 10:47:30 -1637.985222 0.622905 BFGS: 287 10:47:31 -1637.999315 0.624682 BFGS: 288 10:47:32 -1638.013419 0.626455 BFGS: 289 10:47:34 -1638.027531 0.628224 BFGS: 290 10:47:34 -1638.041654 0.629990 BFGS: 291 10:47:35 -1638.055786 0.631752 BFGS: 292 10:47:36 -1638.069929 0.633511 BFGS: 293 10:47:37 -1638.084081 0.635266 BFGS: 294 10:47:37 -1638.098244 0.637017 BFGS: 295 10:47:38 -1638.112416 0.638765 BFGS: 296 10:47:40 -1638.126600 0.640510 BFGS: 297 10:47:41 -1638.140793 0.642251 BFGS: 298 10:47:42 -1638.154997 0.643988 BFGS: 299 10:47:44 -1638.169212 0.645722 BFGS: 300 10:47:45 -1638.183437 0.647453 BFGS: 301 10:47:45 -1638.197673 0.649180 BFGS: 302 10:47:47 -1638.211920 0.650903 BFGS: 303 10:47:48 -1638.226179 0.652624 BFGS: 304 10:47:49 -1638.240448 0.654340 BFGS: 305 10:47:50 -1638.254728 0.656054 BFGS: 306 10:47:51 -1638.269020 0.657764 BFGS: 307 10:47:52 -1638.283323 0.659471 BFGS: 308 10:47:53 -1638.297637 0.661175 BFGS: 309 10:47:55 -1638.311963 0.662875 BFGS: 310 10:47:56 -1638.326301 0.664572 BFGS: 311 10:47:57 -1638.340651 0.666266 BFGS: 312 10:47:58 -1638.355012 0.667956 BFGS: 313 10:47:59 -1638.369385 0.669644 BFGS: 314 10:48:00 -1638.383771 0.671328 BFGS: 315 10:48:01 -1638.398169 0.673009 BFGS: 316 10:48:02 -1638.412578 0.674687 BFGS: 317 10:48:03 -1638.427001 0.676361 BFGS: 318 10:48:04 -1638.441436 0.678033 BFGS: 319 10:48:05 -1638.455883 0.679702 BFGS: 320 10:48:06 -1638.470343 0.681367 BFGS: 321 10:48:07 -1638.484816 0.683030 BFGS: 322 10:48:07 -1638.499301 0.684689 BFGS: 323 10:48:08 -1638.513800 0.686346 BFGS: 324 10:48:09 -1638.528312 0.688000 BFGS: 325 10:48:11 -1638.542837 0.689651 BFGS: 326 10:48:12 -1638.557375 0.691298 BFGS: 327 10:48:13 -1638.571927 0.692943 BFGS: 328 10:48:14 -1638.586492 0.694585 BFGS: 329 10:48:16 -1638.601070 0.696225 BFGS: 330 10:48:16 -1638.615663 0.697861 BFGS: 331 10:48:17 -1638.630269 0.699495 BFGS: 332 10:48:18 -1638.644889 0.701126 BFGS: 333 10:48:19 -1638.659523 0.702754 BFGS: 334 10:48:20 -1638.674171 0.704380 BFGS: 335 10:48:21 -1638.688834 0.706003 BFGS: 336 10:48:22 -1638.703510 0.707623 BFGS: 337 10:48:23 -1638.718202 0.709241 BFGS: 338 10:48:24 -1638.732907 0.710856 BFGS: 339 10:48:25 -1638.747627 0.712469 BFGS: 340 10:48:26 -1638.762362 0.714079 BFGS: 341 10:48:27 -1638.777112 0.715687 BFGS: 342 10:48:28 -1638.791877 0.717292 BFGS: 343 10:48:29 -1638.806656 0.718895 BFGS: 344 10:48:30 -1638.821451 0.720496 BFGS: 345 10:48:31 -1638.836261 0.722094 BFGS: 346 10:48:32 -1638.851086 0.723690 BFGS: 347 10:48:33 -1638.865927 0.725283 BFGS: 348 10:48:33 -1638.880783 0.726874 BFGS: 349 10:48:34 -1638.895655 0.728463 BFGS: 350 10:48:35 -1638.910542 0.730050 BFGS: 351 10:48:36 -1638.925445 0.731635 BFGS: 352 10:48:37 -1638.940364 0.733218 BFGS: 353 10:48:38 -1638.955299 0.734799 BFGS: 354 10:48:39 -1638.970250 0.736377 BFGS: 355 10:48:41 -1638.985217 0.737954 BFGS: 356 10:48:42 -1639.000201 0.739529 BFGS: 357 10:48:43 -1639.015200 0.741102 BFGS: 358 10:48:44 -1639.030216 0.742673 BFGS: 359 10:48:44 -1639.045249 0.744242 BFGS: 360 10:48:45 -1639.060298 0.745809 BFGS: 361 10:48:47 -1639.075364 0.747375 BFGS: 362 10:48:47 -1639.090447 0.748939 BFGS: 363 10:48:49 -1639.105546 0.750501 BFGS: 364 10:48:50 -1639.120662 0.752062 BFGS: 365 10:48:51 -1639.135796 0.753621 BFGS: 366 10:48:51 -1639.150946 0.755179 BFGS: 367 10:48:52 -1639.166113 0.756735 BFGS: 368 10:48:53 -1639.181298 0.758290 BFGS: 369 10:48:53 -1639.196500 0.759843 BFGS: 370 10:48:54 -1639.211719 0.761396 BFGS: 371 10:48:55 -1639.226956 0.762947 BFGS: 372 10:48:56 -1639.242210 0.764496 BFGS: 373 10:48:56 -1639.257482 0.766045 BFGS: 374 10:48:57 -1639.272772 0.767592 BFGS: 375 10:48:58 -1639.288079 0.769138 BFGS: 376 10:48:59 -1639.303403 0.770684 BFGS: 377 10:49:00 -1639.318746 0.772228 BFGS: 378 10:49:01 -1639.334106 0.773772 BFGS: 379 10:49:02 -1639.349485 0.775314 BFGS: 380 10:49:03 -1639.364881 0.776856 BFGS: 381 10:49:04 -1639.380295 0.778397 BFGS: 382 10:49:05 -1639.395727 0.779938 BFGS: 383 10:49:06 -1639.411178 0.781477 BFGS: 384 10:49:07 -1639.426646 0.783017 BFGS: 385 10:49:08 -1639.442132 0.784555 BFGS: 386 10:49:09 -1639.457637 0.786094 BFGS: 387 10:49:10 -1639.473160 0.787632 BFGS: 388 10:49:11 -1639.488701 0.789169 BFGS: 389 10:49:11 -1639.504260 0.790707 BFGS: 390 10:49:12 -1639.519838 0.792244 BFGS: 391 10:49:13 -1639.535434 0.793781 BFGS: 392 10:49:15 -1639.551048 0.795318 BFGS: 393 10:49:17 -1639.566680 0.796855 BFGS: 394 10:49:17 -1639.582331 0.798392 BFGS: 395 10:49:18 -1639.597999 0.799930 BFGS: 396 10:49:19 -1639.613686 0.801467 BFGS: 397 10:49:19 -1639.629392 0.803005 BFGS: 398 10:49:20 -1639.645115 0.804544 BFGS: 399 10:49:21 -1639.660857 0.806083 BFGS: 400 10:49:21 -1639.676617 0.807622 BFGS: 401 10:49:22 -1639.692395 0.809162 BFGS: 402 10:49:22 -1639.708191 0.810703 BFGS: 403 10:49:23 -1639.724005 0.812244 BFGS: 404 10:49:24 -1639.739838 0.813786 BFGS: 405 10:49:25 -1639.755688 0.815330 BFGS: 406 10:49:26 -1639.771556 0.816874 BFGS: 407 10:49:27 -1639.787442 0.818419 BFGS: 408 10:49:27 -1639.803345 0.819966 BFGS: 409 10:49:28 -1639.819267 0.821514 BFGS: 410 10:49:29 -1639.835205 0.823063 BFGS: 411 10:49:30 -1639.851162 0.824614 BFGS: 412 10:49:30 -1639.867136 0.826166 BFGS: 413 10:49:31 -1639.883127 0.827720 BFGS: 414 10:49:31 -1639.899135 0.829276 BFGS: 415 10:49:32 -1639.915160 0.830833 BFGS: 416 10:49:33 -1639.931202 0.832392 BFGS: 417 10:49:33 -1639.947261 0.833954 BFGS: 418 10:49:34 -1639.963337 0.835517 BFGS: 419 10:49:34 -1639.979429 0.837083 BFGS: 420 10:49:35 -1639.995537 0.838651 BFGS: 421 10:49:36 -1640.011662 0.840221 BFGS: 422 10:49:36 -1640.027802 0.841794 BFGS: 423 10:49:37 -1640.043958 0.843369 BFGS: 424 10:49:37 -1640.060130 0.844948 BFGS: 425 10:49:38 -1640.076317 0.846529 BFGS: 426 10:49:39 -1640.092520 0.848113 BFGS: 427 10:49:40 -1640.108737 0.849700 BFGS: 428 10:49:40 -1640.124969 0.851291 BFGS: 429 10:49:41 -1640.141215 0.852884 BFGS: 430 10:49:41 -1640.157476 0.854481 BFGS: 431 10:49:42 -1640.173750 0.856082 BFGS: 432 10:49:42 -1640.190038 0.857686 BFGS: 433 10:49:43 -1640.206339 0.859294 BFGS: 434 10:49:43 -1640.222653 0.860906 BFGS: 435 10:49:44 -1640.238980 0.862522 BFGS: 436 10:49:44 -1640.255320 0.864142 BFGS: 437 10:49:45 -1640.271671 0.865766 BFGS: 438 10:49:46 -1640.288034 0.867395 BFGS: 439 10:49:47 -1640.304408 0.869029 BFGS: 440 10:49:48 -1640.320793 0.870666 BFGS: 441 10:49:48 -1640.337188 0.872309 BFGS: 442 10:49:49 -1640.353594 0.873957 BFGS: 443 10:49:50 -1640.370009 0.875610 BFGS: 444 10:49:50 -1640.386433 0.877267 BFGS: 445 10:49:51 -1640.402866 0.878931 BFGS: 446 10:49:52 -1640.419307 0.880599 BFGS: 447 10:49:53 -1640.435756 0.882274 BFGS: 448 10:49:53 -1640.452212 0.883954 BFGS: 449 10:49:54 -1640.468675 0.885640 BFGS: 450 10:49:55 -1640.485144 0.887332 BFGS: 451 10:49:55 -1640.501618 0.889030 BFGS: 452 10:49:56 -1640.518098 0.890735 BFGS: 453 10:49:57 -1640.534581 0.892446 BFGS: 454 10:49:57 -1640.551069 0.894164 BFGS: 455 10:49:58 -1640.567559 0.895888 BFGS: 456 10:49:58 -1640.584052 0.897620 BFGS: 457 10:49:59 -1640.600547 0.899359 BFGS: 458 10:50:00 -1640.617043 0.901105 BFGS: 459 10:50:00 -1640.633539 0.902858 BFGS: 460 10:50:01 -1640.650034 0.904620 BFGS: 461 10:50:02 -1640.666528 0.906389 BFGS: 462 10:50:02 -1640.683021 0.908165 BFGS: 463 10:50:03 -1640.699510 0.909951 BFGS: 464 10:50:04 -1640.715996 0.911744 BFGS: 465 10:50:05 -1640.732478 0.913547 BFGS: 466 10:50:05 -1640.748955 0.915359 BFGS: 467 10:50:06 -1640.765426 0.917180 BFGS: 468 10:50:07 -1640.781889 0.919010 BFGS: 469 10:50:08 -1640.798345 0.920849 BFGS: 470 10:50:09 -1640.814792 0.922699 BFGS: 471 10:50:10 -1640.831230 0.924558 BFGS: 472 10:50:10 -1640.847656 0.926428 BFGS: 473 10:50:11 -1640.864071 0.928308 BFGS: 474 10:50:12 -1640.880473 0.930198 BFGS: 475 10:50:13 -1640.896861 0.932099 BFGS: 476 10:50:14 -1640.913233 0.934010 BFGS: 477 10:50:14 -1640.929589 0.935933 BFGS: 478 10:50:15 -1640.945928 0.937867 BFGS: 479 10:50:16 -1640.962248 0.939813 BFGS: 480 10:50:17 -1640.978548 0.941770 BFGS: 481 10:50:18 -1640.994827 0.943739 BFGS: 482 10:50:18 -1641.011083 0.945719 BFGS: 483 10:50:19 -1641.027316 0.947712 BFGS: 484 10:50:20 -1641.043523 0.949718 BFGS: 485 10:50:21 -1641.059703 0.951736 BFGS: 486 10:50:22 -1641.075855 0.953767 BFGS: 487 10:50:23 -1641.091978 0.955811 BFGS: 488 10:50:23 -1641.108069 0.957867 BFGS: 489 10:50:24 -1641.124128 0.959938 BFGS: 490 10:50:25 -1641.140153 0.962022 BFGS: 491 10:50:25 -1641.156141 0.964119 BFGS: 492 10:50:26 -1641.172092 0.966231 BFGS: 493 10:50:26 -1641.188004 0.968357 BFGS: 494 10:50:27 -1641.203875 0.970497 BFGS: 495 10:50:28 -1641.219703 0.972652 BFGS: 496 10:50:28 -1641.235486 0.974821 BFGS: 497 10:50:29 -1641.251223 0.977005 BFGS: 498 10:50:29 -1641.266911 0.979205 BFGS: 499 10:50:30 -1641.282549 0.981420 BFGS: 500 10:50:30 -1641.298135 0.983650 BFGS: 501 10:50:31 -1641.313667 0.985896 BFGS: 502 10:50:31 -1641.329142 0.988158 BFGS: 503 10:50:32 -1641.344559 0.990436 BFGS: 504 10:50:32 -1641.359915 0.992731 BFGS: 505 10:50:33 -1641.375208 0.995041 BFGS: 506 10:50:34 -1641.390436 0.997369 BFGS: 507 10:50:34 -1641.405597 0.999714 BFGS: 508 10:50:35 -1641.420688 1.002075 BFGS: 509 10:50:36 -1641.435707 1.004454 BFGS: 510 10:50:36 -1641.450651 1.006850 BFGS: 511 10:50:37 -1641.465518 1.009264 BFGS: 512 10:50:37 -1641.480306 1.011695 BFGS: 513 10:50:38 -1641.495012 1.014145 BFGS: 514 10:50:38 -1641.509633 1.016612 BFGS: 515 10:50:39 -1641.524166 1.019098 BFGS: 516 10:50:40 -1641.538610 1.021603 BFGS: 517 10:50:40 -1641.552960 1.024126 BFGS: 518 10:50:41 -1641.567215 1.026667 BFGS: 519 10:50:41 -1641.581371 1.029228 BFGS: 520 10:50:41 -1641.595426 1.031807 BFGS: 521 10:50:42 -1641.609377 1.034406 BFGS: 522 10:50:42 -1641.623220 1.037024 BFGS: 523 10:50:43 -1641.636952 1.039662 BFGS: 524 10:50:43 -1641.650571 1.042319 BFGS: 525 10:50:43 -1641.664073 1.044996 BFGS: 526 10:50:44 -1641.677455 1.047692 BFGS: 527 10:50:45 -1641.690714 1.050409 BFGS: 528 10:50:45 -1641.703846 1.053145 BFGS: 529 10:50:46 -1641.716848 1.055902 BFGS: 530 10:50:47 -1641.729717 1.058679 BFGS: 531 10:50:47 -1641.742449 1.061477 BFGS: 532 10:50:48 -1641.755040 1.064295 BFGS: 533 10:50:48 -1641.767488 1.067133 BFGS: 534 10:50:49 -1641.779788 1.069992 BFGS: 535 10:50:49 -1641.791937 1.072871 BFGS: 536 10:50:50 -1641.803931 1.075772 BFGS: 537 10:50:51 -1641.815766 1.078692 BFGS: 538 10:50:51 -1641.827438 1.081634 BFGS: 539 10:50:52 -1641.838945 1.084596 BFGS: 540 10:50:52 -1641.850281 1.087580 BFGS: 541 10:50:53 -1641.861442 1.090584 BFGS: 542 10:50:53 -1641.872426 1.093608 BFGS: 543 10:50:54 -1641.883227 1.096654 BFGS: 544 10:50:55 -1641.893842 1.099720 BFGS: 545 10:50:55 -1641.904267 1.102807 BFGS: 546 10:50:55 -1641.914497 1.105914 BFGS: 547 10:50:56 -1641.924528 1.109042 BFGS: 548 10:50:56 -1641.934356 1.112190 BFGS: 549 10:50:57 -1641.943977 1.115359 BFGS: 550 10:50:58 -1641.953386 1.118548 BFGS: 551 10:50:58 -1641.962579 1.121757 BFGS: 552 10:50:59 -1641.971552 1.124986 BFGS: 553 10:50:59 -1641.980301 1.128235 BFGS: 554 10:51:00 -1641.988821 1.131504 BFGS: 555 10:51:00 -1641.997107 1.134792 BFGS: 556 10:51:01 -1642.005155 1.138100 BFGS: 557 10:51:02 -1642.012961 1.141426 BFGS: 558 10:51:02 -1642.020521 1.144772 BFGS: 559 10:51:03 -1642.027829 1.148135 BFGS: 560 10:51:03 -1642.034882 1.151517 BFGS: 561 10:51:04 -1642.041675 1.154917 BFGS: 562 10:51:04 -1642.048204 1.158335 BFGS: 563 10:51:05 -1642.054464 1.161769 BFGS: 564 10:51:05 -1642.060451 1.165220 BFGS: 565 10:51:06 -1642.066162 1.168688 BFGS: 566 10:51:06 -1642.071591 1.172171 BFGS: 567 10:51:07 -1642.076735 1.175669 BFGS: 568 10:51:07 -1642.081590 1.179181 BFGS: 569 10:51:08 -1642.086152 1.182707 BFGS: 570 10:51:09 -1642.090419 1.186247 BFGS: 571 10:51:09 -1642.094386 1.189798 BFGS: 572 10:51:10 -1642.098050 1.193360 BFGS: 573 10:51:10 -1642.101410 1.196932 BFGS: 574 10:51:11 -1642.104463 1.200513 BFGS: 575 10:51:11 -1642.107208 1.204101 BFGS: 576 10:51:12 -1642.109645 1.207693 BFGS: 577 10:51:12 -1642.111775 1.211289 BFGS: 578 10:51:13 -1642.113600 1.214884 BFGS: 579 10:51:14 -1642.115125 1.218476 BFGS: 580 10:51:14 -1642.116359 1.222060 BFGS: 581 10:51:15 -1642.117317 1.225629 BFGS: 582 10:51:16 -1642.118019 1.229174 BFGS: 583 10:51:16 -1642.118498 1.232680 BFGS: 584 10:51:17 -1642.118750 1.235079 BFGS: 585 10:51:18 -1642.118873 1.236832 BFGS: 586 10:51:18 -1642.118952 1.237575 BFGS: 587 10:51:18 -1642.119102 1.238192 BFGS: 588 10:51:19 -1642.119219 1.237684 BFGS: 589 10:51:20 -1642.119291 1.236438 BFGS: 590 10:51:20 -1642.119316 1.235613 BFGS: 591 10:51:21 -1642.119328 1.235024 BFGS: 592 10:51:22 -1642.119333 1.234710 BFGS: 593 10:51:22 -1642.119335 1.234458 BFGS: 594 10:51:23 -1642.119335 1.234395 BFGS: 595 10:51:24 -1642.119337 1.234236 BFGS: 596 10:51:24 -1642.119338 1.234164 BFGS: 597 10:51:25 -1642.119342 1.234006 BFGS: 598 10:51:25 -1642.119350 1.233833 BFGS: 599 10:51:26 -1642.119371 1.233561 BFGS: 600 10:51:26 -1642.119423 1.233159 BFGS: 601 10:51:27 -1642.119559 1.232503 BFGS: 602 10:51:27 -1642.119911 1.231411 BFGS: 603 10:51:28 -1642.120830 1.229509 BFGS: 604 10:51:29 -1642.123225 1.226077 BFGS: 605 10:51:29 -1642.129472 1.219620 BFGS: 606 10:51:30 -1642.142648 1.209785 BFGS: 607 10:51:31 -1642.163351 1.198172 BFGS: 608 10:51:31 -1642.193052 1.184628 BFGS: 609 10:51:32 -1642.232053 1.169228 BFGS: 610 10:51:33 -1642.280070 1.152113 BFGS: 611 10:51:34 -1642.336560 1.133437 BFGS: 612 10:51:34 -1642.400888 1.113341 BFGS: 613 10:51:35 -1642.472396 1.091950 BFGS: 614 10:51:36 -1642.550429 1.069374 BFGS: 615 10:51:36 -1642.634337 1.045704 BFGS: 616 10:51:37 -1642.723476 1.021024 BFGS: 617 10:51:38 -1642.817196 0.995410 BFGS: 618 10:51:38 -1642.914850 0.968932 BFGS: 619 10:51:39 -1643.015785 0.941655 BFGS: 620 10:51:40 -1643.119346 0.913641 BFGS: 621 10:51:40 -1643.224881 0.884947 BFGS: 622 10:51:41 -1643.331740 0.858894 BFGS: 623 10:51:42 -1643.439290 0.835500 BFGS: 624 10:51:42 -1643.546909 0.810696 BFGS: 625 10:51:43 -1643.654003 0.784585 BFGS: 626 10:51:44 -1643.760001 0.757268 BFGS: 627 10:51:44 -1643.864367 0.728844 BFGS: 628 10:51:45 -1643.966592 0.699404 BFGS: 629 10:51:46 -1644.066210 0.669037 BFGS: 630 10:51:47 -1644.162788 0.637826 BFGS: 631 10:51:47 -1644.255932 0.605850 BFGS: 632 10:51:48 -1644.345284 0.573182 BFGS: 633 10:51:48 -1644.430520 0.539892 BFGS: 634 10:51:49 -1644.511348 0.506047 BFGS: 635 10:51:49 -1644.587507 0.471709 BFGS: 636 10:51:50 -1644.658771 0.436935 BFGS: 637 10:51:51 -1644.724944 0.401778 BFGS: 638 10:51:52 -1644.785854 0.366289 BFGS: 639 10:51:53 -1644.841359 0.330516 BFGS: 640 10:51:54 -1644.891334 0.294504 BFGS: 641 10:51:54 -1644.935680 0.258298 BFGS: 642 10:51:55 -1644.974314 0.221941 BFGS: 643 10:51:56 -1645.007174 0.185480 BFGS: 644 10:51:57 -1645.034220 0.148959 BFGS: 645 10:51:57 -1645.055430 0.112432 BFGS: 646 10:51:58 -1645.070803 0.075967 BFGS: 647 10:52:00 -1645.080363 0.039674 BFGS: 648 10:52:02 -1645.084184 0.007457 BFGS: 649 10:52:02 -1645.084288 0.003172 BFGS: 650 10:52:03 -1645.084303 0.002941 BFGS: 651 10:52:04 -1645.084347 0.001652 BFGS: 652 10:52:05 -1645.084351 0.000547 BFGS: 653 10:52:06 -1645.084351 0.000088 BFGS: 654 10:52:07 -1645.084351 0.000046 BFGS: 655 10:52:07 -1645.084351 0.000009 BFGS: 656 10:52:08 -1645.084351 0.000001 BFGS: 657 10:52:09 -1645.084351 0.000001 BFGS: 658 10:52:10 -1645.084351 0.000000 BFGS: 659 10:52:11 -1645.084351 0.000000 BFGS: 660 10:52:11 -1645.084351 0.000000 Minimization converged after 660 steps. Maximum force component: 3.486584257435285e-09 eV/Angstrom Maximum stress component: 3.038700394406172e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.00000000e+00 5.16592472e-02 7.34867270e-01] [0.00000000e+00 9.48340753e-01 7.34867270e-01] [1.09948020e-33 5.16592472e-02 2.65132730e-01] [0.00000000e+00 9.48340753e-01 2.65132730e-01] [7.34867270e-01 1.00000000e+00 5.16592472e-02] [7.34867270e-01 1.00000000e+00 9.48340753e-01] [2.65132730e-01 1.00000000e+00 5.16592472e-02] [2.65132730e-01 1.00000000e+00 9.48340753e-01] [5.16592472e-02 7.34867270e-01 0.00000000e+00] [9.48340753e-01 7.34867270e-01 0.00000000e+00] [5.16592472e-02 2.65132730e-01 9.74684031e-34] [9.48340753e-01 2.65132730e-01 0.00000000e+00] [0.00000000e+00 5.51659247e-01 2.34867270e-01] 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[5.60737800e-01 2.94583692e-01 8.16799976e-01] [1.83200024e-01 9.39262200e-01 7.94583692e-01] [8.16799976e-01 9.39262200e-01 2.05416308e-01] [1.83200024e-01 6.07377999e-02 2.05416308e-01] [8.16799976e-01 6.07377999e-02 7.94583692e-01] [7.94583692e-01 1.83200024e-01 9.39262200e-01] [2.05416308e-01 8.16799976e-01 9.39262200e-01] [2.05416308e-01 1.83200024e-01 6.07377999e-02] [7.94583692e-01 8.16799976e-01 6.07377999e-02] [4.39262200e-01 7.94583692e-01 6.83200024e-01] [4.39262200e-01 2.05416308e-01 3.16799976e-01] [5.60737800e-01 2.05416308e-01 6.83200024e-01] [5.60737800e-01 7.94583692e-01 3.16799976e-01] [1.83200024e-01 4.39262200e-01 2.94583692e-01] [8.16799976e-01 4.39262200e-01 7.05416308e-01] [1.83200024e-01 5.60737800e-01 7.05416308e-01] [8.16799976e-01 5.60737800e-01 2.94583692e-01]] cellpar = Cell([[12.990079092559094, 1.5340853342070453e-37, 0.0], [1.4835192747548843e-38, 12.990079092559094, 0.0], [0.0, 0.0, 12.990079092559094]]) forces = [[-2.10060488e-49 -1.83934405e-10 -4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 -4.13622396e-10] [-2.10060488e-49 -1.83934405e-10 4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 4.13622396e-10] [-4.13622396e-10 -3.33573097e-33 -1.83934405e-10] [-4.13622396e-10 -4.88474355e-48 1.83934405e-10] [ 4.13622396e-10 5.33716956e-32 -1.83934405e-10] [ 4.13622396e-10 -5.33716956e-32 1.83934405e-10] [-1.83934405e-10 -4.13622396e-10 3.87778726e-32] [ 1.83934405e-10 -4.13622396e-10 -5.33716956e-32] [-1.83934405e-10 4.13622396e-10 6.67146195e-33] [ 1.83934405e-10 4.13622396e-10 -1.60115087e-31] [-2.10060488e-49 -1.83934405e-10 -4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 -4.13622396e-10] [-2.10060488e-49 -1.83934405e-10 4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 4.13622396e-10] [-4.13622396e-10 -4.88474355e-48 -1.83934405e-10] [-4.13622396e-10 -4.88474355e-48 1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 -1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 1.83934405e-10] [-1.83934405e-10 -4.13622396e-10 0.00000000e+00] [ 1.83934405e-10 -4.13622396e-10 0.00000000e+00] [-1.83934405e-10 4.13622396e-10 0.00000000e+00] [ 1.83934405e-10 4.13622396e-10 0.00000000e+00] [ 6.67146195e-33 -1.83934405e-10 -4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 -4.13622396e-10] [ 5.00359646e-32 -1.83934405e-10 4.13622396e-10] [-5.33716956e-32 1.83934405e-10 4.13622396e-10] [-4.13622396e-10 5.33716956e-32 -1.83934405e-10] [-4.13622396e-10 -5.33716956e-32 1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 -1.83934405e-10] [ 4.13622396e-10 -5.08698974e-32 1.83934405e-10] [-1.83934405e-10 -4.13622396e-10 0.00000000e+00] [ 1.83934405e-10 -4.13622396e-10 0.00000000e+00] [-1.83934405e-10 4.13622396e-10 0.00000000e+00] [ 1.83934405e-10 4.13622396e-10 0.00000000e+00] [ 5.33716956e-32 -1.83934405e-10 -4.13622396e-10] [-6.67146195e-32 1.83934405e-10 -4.13622396e-10] [-2.10060488e-49 -1.83934405e-10 4.13622396e-10] [-5.33716956e-32 1.83934405e-10 4.13622396e-10] [-4.13622396e-10 -4.88474355e-48 -1.83934405e-10] [-4.13622396e-10 -4.88474355e-48 1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 -1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 1.83934405e-10] [-1.83934405e-10 -4.13622396e-10 5.33716956e-32] [ 1.83934405e-10 -4.13622396e-10 -5.33716956e-32] [-1.83934405e-10 4.13622396e-10 5.33716956e-32] [ 1.83934405e-10 4.13622396e-10 -5.33716956e-32] [ 9.58604779e-10 1.23687193e-09 1.74658223e-09] [-9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.23687193e-09 1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [-1.23687193e-09 -1.74658223e-09 9.58604779e-10] [ 9.58604779e-10 1.23687193e-09 1.74658223e-09] [-9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.23687193e-09 1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [-1.23687193e-09 -1.74658223e-09 9.58604779e-10] [ 9.58604779e-10 1.23687193e-09 1.74658223e-09] [-9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.23687193e-09 1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [-1.23687193e-09 -1.74658223e-09 9.58604779e-10] [ 9.58604779e-10 1.23687193e-09 1.74658223e-09] [-9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.23687193e-09 1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [-1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 1.74658223e-09] [-1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 9.58604779e-10] [ 1.23687193e-09 1.74658223e-09 -9.58604779e-10] [-9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 1.74658223e-09] [-1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 9.58604779e-10] [ 1.23687193e-09 1.74658223e-09 -9.58604779e-10] [-9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 1.74658223e-09] [-1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 9.58604779e-10] [ 1.23687193e-09 1.74658223e-09 -9.58604779e-10] [-9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 1.74658223e-09] [-1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 9.58604779e-10] [ 1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 3.48658426e-09] [-3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 8.03161809e-10] [-8.03161809e-10 -3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 -4.56971676e-10] [ 8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 3.48658426e-09] [-3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 8.03161809e-10] [-8.03161809e-10 -3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 -4.56971676e-10] [ 8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 3.48658426e-09] [-3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 8.03161809e-10] [-8.03161809e-10 -3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 -4.56971676e-10] [ 8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 3.48658426e-09] [-3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 8.03161809e-10] [-8.03161809e-10 -3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 -4.56971676e-10] [ 8.03161809e-10 3.48658426e-09 4.56971676e-10] [-4.56971676e-10 8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [ 3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 4.56971676e-10 8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 8.03161809e-10 3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 4.56971676e-10] [-8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-4.56971676e-10 8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [ 3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 4.56971676e-10 8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 8.03161809e-10 3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 4.56971676e-10] [-8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-4.56971676e-10 8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [ 3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 4.56971676e-10 8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 8.03161809e-10 3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 4.56971676e-10] [-8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-4.56971676e-10 8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [ 3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 4.56971676e-10 8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 8.03161809e-10 3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 4.56971676e-10] [-8.03161809e-10 -3.48658426e-09 -4.56971676e-10]] stress = [3.03870039e-11 3.03870039e-11 3.03870039e-11 0.00000000e+00 0.00000000e+00 1.74862666e-65] energy per atom = -6.8545181295200335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0