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_002 ==== 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 21:29:48 -1629.764945 1.683123 BFGS: 1 21:29:48 -1633.772192 0.394440 BFGS: 2 21:29:48 -1633.976311 0.196221 BFGS: 3 21:29:48 -1634.082931 0.164542 BFGS: 4 21:29:49 -1634.219519 0.240368 BFGS: 5 21:29:49 -1634.264649 0.108749 BFGS: 6 21:29:49 -1634.277148 0.086530 BFGS: 7 21:29:49 -1634.279669 0.087328 BFGS: 8 21:29:49 -1634.280794 0.088574 BFGS: 9 21:29:49 -1634.281802 0.090043 BFGS: 10 21:29:49 -1634.282796 0.091024 BFGS: 11 21:29:50 -1634.285509 0.092636 BFGS: 12 21:29:50 -1634.292167 0.095047 BFGS: 13 21:29:50 -1634.300472 0.099478 BFGS: 14 21:29:50 -1634.309680 0.115747 BFGS: 15 21:29:50 -1634.319587 0.127802 BFGS: 16 21:29:50 -1634.330005 0.137351 BFGS: 17 21:29:51 -1634.340804 0.145255 BFGS: 18 21:29:51 -1634.351896 0.152010 BFGS: 19 21:29:51 -1634.363220 0.157923 BFGS: 20 21:29:51 -1634.374732 0.163196 BFGS: 21 21:29:51 -1634.386398 0.167969 BFGS: 22 21:29:51 -1634.398194 0.172344 BFGS: 23 21:29:51 -1634.410098 0.176397 BFGS: 24 21:29:52 -1634.422096 0.180184 BFGS: 25 21:29:52 -1634.434174 0.183752 BFGS: 26 21:29:52 -1634.446321 0.187137 BFGS: 27 21:29:52 -1634.458529 0.190367 BFGS: 28 21:29:52 -1634.470788 0.193468 BFGS: 29 21:29:53 -1634.483092 0.196461 BFGS: 30 21:29:53 -1634.495434 0.199364 BFGS: 31 21:29:53 -1634.507808 0.202191 BFGS: 32 21:29:53 -1634.520209 0.204958 BFGS: 33 21:29:53 -1634.532632 0.207676 BFGS: 34 21:29:53 -1634.545071 0.210358 BFGS: 35 21:29:53 -1634.557520 0.213016 BFGS: 36 21:29:54 -1634.569973 0.215663 BFGS: 37 21:29:54 -1634.582381 0.218385 BFGS: 38 21:29:54 -1634.594672 0.221318 BFGS: 39 21:29:54 -1634.606748 0.224611 BFGS: 40 21:29:54 -1634.618450 0.228512 BFGS: 41 21:29:54 -1634.629498 0.233412 BFGS: 42 21:29:54 -1634.639531 0.239546 BFGS: 43 21:29:55 -1634.660324 0.220873 BFGS: 44 21:29:55 -1634.674061 0.218869 BFGS: 45 21:29:55 -1634.687759 0.217632 BFGS: 46 21:29:55 -1634.701475 0.216615 BFGS: 47 21:29:55 -1634.715200 0.215671 BFGS: 48 21:29:55 -1634.728918 0.214676 BFGS: 49 21:29:55 -1634.742592 0.213462 BFGS: 50 21:29:56 -1634.756137 0.211623 BFGS: 51 21:29:56 -1634.769084 0.207812 BFGS: 52 21:29:56 -1634.289434 0.668222 BFGS: 53 21:29:56 -1634.588268 0.458315 BFGS: 54 21:29:56 -1634.737617 0.310550 BFGS: 55 21:29:56 -1634.815564 0.206932 BFGS: 56 21:29:56 -1634.859212 0.133916 BFGS: 57 21:29:57 -1634.886547 0.090307 BFGS: 58 21:29:57 -1634.906145 0.094932 BFGS: 59 21:29:57 -1634.922043 0.098472 BFGS: 60 21:29:57 -1634.936138 0.101271 BFGS: 61 21:29:57 -1634.949335 0.103555 BFGS: 62 21:29:57 -1634.962083 0.105470 BFGS: 63 21:29:57 -1634.974615 0.107114 BFGS: 64 21:29:58 -1634.987052 0.108552 BFGS: 65 21:29:58 -1634.999463 0.109830 BFGS: 66 21:29:58 -1635.011885 0.110982 BFGS: 67 21:29:58 -1635.024339 0.112031 BFGS: 68 21:29:58 -1635.036837 0.112996 BFGS: 69 21:29:58 -1635.049383 0.113892 BFGS: 70 21:29:58 -1635.061982 0.115899 BFGS: 71 21:29:59 -1635.074633 0.121681 BFGS: 72 21:29:59 -1635.087335 0.127094 BFGS: 73 21:29:59 -1635.100088 0.132187 BFGS: 74 21:29:59 -1635.112889 0.136999 BFGS: 75 21:29:59 -1635.125737 0.141565 BFGS: 76 21:29:59 -1635.138629 0.145911 BFGS: 77 21:30:00 -1635.151563 0.150063 BFGS: 78 21:30:00 -1635.164537 0.154040 BFGS: 79 21:30:00 -1635.177549 0.157862 BFGS: 80 21:30:00 -1635.190597 0.161543 BFGS: 81 21:30:00 -1635.203678 0.165098 BFGS: 82 21:30:00 -1635.216792 0.168538 BFGS: 83 21:30:00 -1635.229937 0.171874 BFGS: 84 21:30:01 -1635.243109 0.175117 BFGS: 85 21:30:01 -1635.256309 0.178274 BFGS: 86 21:30:01 -1635.269534 0.181354 BFGS: 87 21:30:01 -1635.282782 0.184364 BFGS: 88 21:30:01 -1635.296053 0.187310 BFGS: 89 21:30:01 -1635.309344 0.190198 BFGS: 90 21:30:01 -1635.322653 0.193035 BFGS: 91 21:30:02 -1635.335980 0.195825 BFGS: 92 21:30:02 -1635.349323 0.198573 BFGS: 93 21:30:02 -1635.362680 0.201285 BFGS: 94 21:30:02 -1635.376050 0.203963 BFGS: 95 21:30:02 -1635.389431 0.206614 BFGS: 96 21:30:02 -1635.402820 0.209242 BFGS: 97 21:30:02 -1635.416217 0.211851 BFGS: 98 21:30:03 -1635.429618 0.214447 BFGS: 99 21:30:03 -1635.443019 0.217041 BFGS: 100 21:30:03 -1635.456420 0.219632 BFGS: 101 21:30:03 -1635.469820 0.222217 BFGS: 102 21:30:03 -1635.483220 0.224798 BFGS: 103 21:30:03 -1635.496619 0.227374 BFGS: 104 21:30:03 -1635.510018 0.229946 BFGS: 105 21:30:04 -1635.523416 0.232513 BFGS: 106 21:30:04 -1635.536814 0.235075 BFGS: 107 21:30:04 -1635.550212 0.237632 BFGS: 108 21:30:04 -1635.563609 0.240185 BFGS: 109 21:30:04 -1635.577007 0.242733 BFGS: 110 21:30:04 -1635.590404 0.245276 BFGS: 111 21:30:04 -1635.603801 0.247815 BFGS: 112 21:30:05 -1635.617197 0.250349 BFGS: 113 21:30:05 -1635.630594 0.252878 BFGS: 114 21:30:05 -1635.643991 0.255403 BFGS: 115 21:30:05 -1635.657388 0.257923 BFGS: 116 21:30:05 -1635.670785 0.260438 BFGS: 117 21:30:05 -1635.684182 0.262949 BFGS: 118 21:30:05 -1635.697579 0.265455 BFGS: 119 21:30:06 -1635.710976 0.267956 BFGS: 120 21:30:06 -1635.724374 0.270452 BFGS: 121 21:30:06 -1635.737772 0.272944 BFGS: 122 21:30:06 -1635.751170 0.275431 BFGS: 123 21:30:06 -1635.764568 0.277914 BFGS: 124 21:30:06 -1635.777967 0.280392 BFGS: 125 21:30:06 -1635.791366 0.282865 BFGS: 126 21:30:07 -1635.804766 0.285334 BFGS: 127 21:30:07 -1635.818166 0.287797 BFGS: 128 21:30:07 -1635.831567 0.290257 BFGS: 129 21:30:07 -1635.844968 0.292711 BFGS: 130 21:30:07 -1635.858370 0.295161 BFGS: 131 21:30:07 -1635.871773 0.297607 BFGS: 132 21:30:08 -1635.885176 0.300047 BFGS: 133 21:30:08 -1635.898580 0.302483 BFGS: 134 21:30:08 -1635.911985 0.304915 BFGS: 135 21:30:08 -1635.925390 0.307342 BFGS: 136 21:30:08 -1635.938797 0.309764 BFGS: 137 21:30:08 -1635.952204 0.312181 BFGS: 138 21:30:08 -1635.965612 0.314594 BFGS: 139 21:30:09 -1635.979021 0.317003 BFGS: 140 21:30:09 -1635.992432 0.319406 BFGS: 141 21:30:09 -1636.005843 0.321805 BFGS: 142 21:30:09 -1636.019255 0.324200 BFGS: 143 21:30:09 -1636.032669 0.326590 BFGS: 144 21:30:09 -1636.046083 0.328975 BFGS: 145 21:30:09 -1636.059499 0.331355 BFGS: 146 21:30:10 -1636.072916 0.333731 BFGS: 147 21:30:10 -1636.086335 0.336103 BFGS: 148 21:30:10 -1636.099754 0.338470 BFGS: 149 21:30:10 -1636.113175 0.340832 BFGS: 150 21:30:10 -1636.126598 0.343189 BFGS: 151 21:30:10 -1636.140022 0.345542 BFGS: 152 21:30:11 -1636.153447 0.347891 BFGS: 153 21:30:11 -1636.166874 0.350235 BFGS: 154 21:30:11 -1636.180302 0.352574 BFGS: 155 21:30:11 -1636.193732 0.354909 BFGS: 156 21:30:11 -1636.207164 0.357239 BFGS: 157 21:30:11 -1636.220597 0.359564 BFGS: 158 21:30:11 -1636.234032 0.361885 BFGS: 159 21:30:11 -1636.247469 0.364202 BFGS: 160 21:30:12 -1636.260908 0.366513 BFGS: 161 21:30:12 -1636.274349 0.368821 BFGS: 162 21:30:12 -1636.287791 0.371123 BFGS: 163 21:30:12 -1636.301235 0.373422 BFGS: 164 21:30:12 -1636.314682 0.375715 BFGS: 165 21:30:12 -1636.328130 0.378004 BFGS: 166 21:30:12 -1636.341580 0.380289 BFGS: 167 21:30:13 -1636.355033 0.382569 BFGS: 168 21:30:13 -1636.368487 0.384844 BFGS: 169 21:30:13 -1636.381944 0.387115 BFGS: 170 21:30:13 -1636.395403 0.389381 BFGS: 171 21:30:13 -1636.408864 0.391643 BFGS: 172 21:30:13 -1636.422328 0.393901 BFGS: 173 21:30:13 -1636.435794 0.396153 BFGS: 174 21:30:14 -1636.449262 0.398402 BFGS: 175 21:30:14 -1636.462733 0.400645 BFGS: 176 21:30:14 -1636.476206 0.402885 BFGS: 177 21:30:14 -1636.489682 0.405119 BFGS: 178 21:30:14 -1636.503161 0.407350 BFGS: 179 21:30:14 -1636.516641 0.409575 BFGS: 180 21:30:14 -1636.530125 0.411797 BFGS: 181 21:30:15 -1636.543611 0.414013 BFGS: 182 21:30:15 -1636.557100 0.416226 BFGS: 183 21:30:15 -1636.570592 0.418433 BFGS: 184 21:30:15 -1636.584087 0.420637 BFGS: 185 21:30:15 -1636.597585 0.422836 BFGS: 186 21:30:15 -1636.611085 0.425030 BFGS: 187 21:30:15 -1636.624589 0.427220 BFGS: 188 21:30:16 -1636.638095 0.429405 BFGS: 189 21:30:16 -1636.651605 0.431586 BFGS: 190 21:30:16 -1636.665117 0.433763 BFGS: 191 21:30:16 -1636.678633 0.435935 BFGS: 192 21:30:16 -1636.692152 0.438103 BFGS: 193 21:30:16 -1636.705675 0.440266 BFGS: 194 21:30:16 -1636.719200 0.442425 BFGS: 195 21:30:17 -1636.732729 0.444579 BFGS: 196 21:30:17 -1636.746262 0.446729 BFGS: 197 21:30:17 -1636.759797 0.448875 BFGS: 198 21:30:17 -1636.773337 0.451016 BFGS: 199 21:30:17 -1636.786880 0.453153 BFGS: 200 21:30:17 -1636.800426 0.455285 BFGS: 201 21:30:17 -1636.813976 0.457413 BFGS: 202 21:30:18 -1636.827530 0.459536 BFGS: 203 21:30:18 -1636.841087 0.461656 BFGS: 204 21:30:18 -1636.854649 0.463770 BFGS: 205 21:30:18 -1636.868214 0.465881 BFGS: 206 21:30:18 -1636.881783 0.467987 BFGS: 207 21:30:18 -1636.895356 0.470088 BFGS: 208 21:30:18 -1636.908933 0.472186 BFGS: 209 21:30:19 -1636.922514 0.474278 BFGS: 210 21:30:19 -1636.936099 0.476367 BFGS: 211 21:30:19 -1636.949688 0.478451 BFGS: 212 21:30:19 -1636.963282 0.480531 BFGS: 213 21:30:19 -1636.976880 0.482607 BFGS: 214 21:30:19 -1636.990482 0.484678 BFGS: 215 21:30:19 -1637.004089 0.486745 BFGS: 216 21:30:20 -1637.017699 0.488807 BFGS: 217 21:30:20 -1637.031315 0.490865 BFGS: 218 21:30:20 -1637.044935 0.492919 BFGS: 219 21:30:20 -1637.058559 0.494969 BFGS: 220 21:30:20 -1637.072189 0.497014 BFGS: 221 21:30:20 -1637.085823 0.499055 BFGS: 222 21:30:20 -1637.099461 0.501092 BFGS: 223 21:30:21 -1637.113105 0.503125 BFGS: 224 21:30:21 -1637.126753 0.505153 BFGS: 225 21:30:21 -1637.140407 0.507177 BFGS: 226 21:30:21 -1637.154065 0.509197 BFGS: 227 21:30:21 -1637.167728 0.511212 BFGS: 228 21:30:21 -1637.181397 0.513224 BFGS: 229 21:30:21 -1637.195071 0.515231 BFGS: 230 21:30:22 -1637.208750 0.517234 BFGS: 231 21:30:22 -1637.222434 0.519232 BFGS: 232 21:30:22 -1637.236123 0.521227 BFGS: 233 21:30:22 -1637.249819 0.523217 BFGS: 234 21:30:22 -1637.263519 0.525203 BFGS: 235 21:30:22 -1637.277225 0.527185 BFGS: 236 21:30:22 -1637.290937 0.529162 BFGS: 237 21:30:23 -1637.304654 0.531136 BFGS: 238 21:30:23 -1637.318377 0.533105 BFGS: 239 21:30:23 -1637.332106 0.535070 BFGS: 240 21:30:23 -1637.345841 0.537031 BFGS: 241 21:30:23 -1637.359582 0.538988 BFGS: 242 21:30:23 -1637.373329 0.540941 BFGS: 243 21:30:23 -1637.387081 0.542889 BFGS: 244 21:30:24 -1637.400840 0.544834 BFGS: 245 21:30:24 -1637.414605 0.546774 BFGS: 246 21:30:24 -1637.428377 0.548710 BFGS: 247 21:30:24 -1637.442155 0.550643 BFGS: 248 21:30:24 -1637.455939 0.552571 BFGS: 249 21:30:24 -1637.469730 0.554495 BFGS: 250 21:30:24 -1637.483527 0.556415 BFGS: 251 21:30:25 -1637.497331 0.558330 BFGS: 252 21:30:25 -1637.511141 0.560242 BFGS: 253 21:30:25 -1637.524958 0.562150 BFGS: 254 21:30:25 -1637.538783 0.564054 BFGS: 255 21:30:25 -1637.552614 0.565953 BFGS: 256 21:30:25 -1637.566452 0.567849 BFGS: 257 21:30:25 -1637.580297 0.569741 BFGS: 258 21:30:26 -1637.594149 0.571629 BFGS: 259 21:30:26 -1637.608008 0.573512 BFGS: 260 21:30:26 -1637.621875 0.575392 BFGS: 261 21:30:26 -1637.635749 0.577268 BFGS: 262 21:30:26 -1637.649630 0.579140 BFGS: 263 21:30:26 -1637.663519 0.581007 BFGS: 264 21:30:26 -1637.677416 0.582871 BFGS: 265 21:30:27 -1637.691320 0.584731 BFGS: 266 21:30:27 -1637.705232 0.586588 BFGS: 267 21:30:27 -1637.719152 0.588440 BFGS: 268 21:30:27 -1637.733080 0.590288 BFGS: 269 21:30:27 -1637.747015 0.592132 BFGS: 270 21:30:27 -1637.760959 0.593973 BFGS: 271 21:30:27 -1637.774911 0.595810 BFGS: 272 21:30:28 -1637.788871 0.597643 BFGS: 273 21:30:28 -1637.802839 0.599472 BFGS: 274 21:30:28 -1637.816816 0.601297 BFGS: 275 21:30:28 -1637.830801 0.603118 BFGS: 276 21:30:28 -1637.844795 0.604936 BFGS: 277 21:30:28 -1637.858797 0.606749 BFGS: 278 21:30:28 -1637.872809 0.608560 BFGS: 279 21:30:29 -1637.886829 0.610366 BFGS: 280 21:30:29 -1637.900857 0.612168 BFGS: 281 21:30:29 -1637.914895 0.613967 BFGS: 282 21:30:29 -1637.928942 0.615762 BFGS: 283 21:30:29 -1637.942998 0.617553 BFGS: 284 21:30:29 -1637.957063 0.619341 BFGS: 285 21:30:29 -1637.971138 0.621125 BFGS: 286 21:30:30 -1637.985222 0.622905 BFGS: 287 21:30:30 -1637.999315 0.624682 BFGS: 288 21:30:30 -1638.013419 0.626455 BFGS: 289 21:30:30 -1638.027531 0.628224 BFGS: 290 21:30:30 -1638.041654 0.629990 BFGS: 291 21:30:30 -1638.055786 0.631752 BFGS: 292 21:30:30 -1638.069929 0.633511 BFGS: 293 21:30:31 -1638.084081 0.635266 BFGS: 294 21:30:31 -1638.098244 0.637017 BFGS: 295 21:30:31 -1638.112416 0.638765 BFGS: 296 21:30:31 -1638.126600 0.640510 BFGS: 297 21:30:31 -1638.140793 0.642251 BFGS: 298 21:30:31 -1638.154997 0.643988 BFGS: 299 21:30:31 -1638.169212 0.645722 BFGS: 300 21:30:32 -1638.183437 0.647453 BFGS: 301 21:30:32 -1638.197673 0.649180 BFGS: 302 21:30:32 -1638.211920 0.650903 BFGS: 303 21:30:32 -1638.226179 0.652624 BFGS: 304 21:30:32 -1638.240448 0.654340 BFGS: 305 21:30:32 -1638.254728 0.656054 BFGS: 306 21:30:32 -1638.269020 0.657764 BFGS: 307 21:30:33 -1638.283323 0.659471 BFGS: 308 21:30:33 -1638.297637 0.661175 BFGS: 309 21:30:33 -1638.311963 0.662875 BFGS: 310 21:30:33 -1638.326301 0.664572 BFGS: 311 21:30:33 -1638.340651 0.666266 BFGS: 312 21:30:33 -1638.355012 0.667956 BFGS: 313 21:30:33 -1638.369385 0.669644 BFGS: 314 21:30:34 -1638.383771 0.671328 BFGS: 315 21:30:34 -1638.398169 0.673009 BFGS: 316 21:30:34 -1638.412578 0.674687 BFGS: 317 21:30:34 -1638.427001 0.676361 BFGS: 318 21:30:34 -1638.441436 0.678033 BFGS: 319 21:30:34 -1638.455883 0.679702 BFGS: 320 21:30:34 -1638.470343 0.681367 BFGS: 321 21:30:35 -1638.484816 0.683030 BFGS: 322 21:30:35 -1638.499301 0.684689 BFGS: 323 21:30:35 -1638.513800 0.686346 BFGS: 324 21:30:35 -1638.528312 0.688000 BFGS: 325 21:30:35 -1638.542837 0.689651 BFGS: 326 21:30:35 -1638.557375 0.691298 BFGS: 327 21:30:35 -1638.571927 0.692943 BFGS: 328 21:30:36 -1638.586492 0.694585 BFGS: 329 21:30:36 -1638.601070 0.696225 BFGS: 330 21:30:36 -1638.615663 0.697861 BFGS: 331 21:30:36 -1638.630269 0.699495 BFGS: 332 21:30:36 -1638.644889 0.701126 BFGS: 333 21:30:36 -1638.659523 0.702754 BFGS: 334 21:30:36 -1638.674171 0.704380 BFGS: 335 21:30:37 -1638.688834 0.706003 BFGS: 336 21:30:37 -1638.703510 0.707623 BFGS: 337 21:30:37 -1638.718202 0.709241 BFGS: 338 21:30:37 -1638.732907 0.710856 BFGS: 339 21:30:37 -1638.747627 0.712469 BFGS: 340 21:30:37 -1638.762362 0.714079 BFGS: 341 21:30:37 -1638.777112 0.715687 BFGS: 342 21:30:38 -1638.791877 0.717292 BFGS: 343 21:30:38 -1638.806656 0.718895 BFGS: 344 21:30:38 -1638.821451 0.720496 BFGS: 345 21:30:38 -1638.836261 0.722094 BFGS: 346 21:30:38 -1638.851086 0.723690 BFGS: 347 21:30:38 -1638.865927 0.725283 BFGS: 348 21:30:38 -1638.880783 0.726874 BFGS: 349 21:30:39 -1638.895655 0.728463 BFGS: 350 21:30:39 -1638.910542 0.730050 BFGS: 351 21:30:39 -1638.925445 0.731635 BFGS: 352 21:30:39 -1638.940364 0.733218 BFGS: 353 21:30:39 -1638.955299 0.734799 BFGS: 354 21:30:39 -1638.970250 0.736377 BFGS: 355 21:30:39 -1638.985217 0.737954 BFGS: 356 21:30:40 -1639.000201 0.739529 BFGS: 357 21:30:40 -1639.015200 0.741102 BFGS: 358 21:30:40 -1639.030216 0.742673 BFGS: 359 21:30:40 -1639.045249 0.744242 BFGS: 360 21:30:40 -1639.060298 0.745809 BFGS: 361 21:30:40 -1639.075364 0.747375 BFGS: 362 21:30:40 -1639.090447 0.748939 BFGS: 363 21:30:41 -1639.105546 0.750501 BFGS: 364 21:30:41 -1639.120662 0.752062 BFGS: 365 21:30:41 -1639.135796 0.753621 BFGS: 366 21:30:41 -1639.150946 0.755179 BFGS: 367 21:30:41 -1639.166113 0.756735 BFGS: 368 21:30:41 -1639.181298 0.758290 BFGS: 369 21:30:41 -1639.196500 0.759843 BFGS: 370 21:30:42 -1639.211719 0.761396 BFGS: 371 21:30:42 -1639.226956 0.762947 BFGS: 372 21:30:42 -1639.242210 0.764496 BFGS: 373 21:30:42 -1639.257482 0.766045 BFGS: 374 21:30:42 -1639.272772 0.767592 BFGS: 375 21:30:42 -1639.288079 0.769138 BFGS: 376 21:30:42 -1639.303403 0.770684 BFGS: 377 21:30:43 -1639.318746 0.772228 BFGS: 378 21:30:43 -1639.334106 0.773772 BFGS: 379 21:30:43 -1639.349485 0.775314 BFGS: 380 21:30:43 -1639.364881 0.776856 BFGS: 381 21:30:43 -1639.380295 0.778397 BFGS: 382 21:30:43 -1639.395727 0.779938 BFGS: 383 21:30:43 -1639.411178 0.781477 BFGS: 384 21:30:44 -1639.426646 0.783017 BFGS: 385 21:30:44 -1639.442132 0.784555 BFGS: 386 21:30:44 -1639.457637 0.786094 BFGS: 387 21:30:44 -1639.473160 0.787632 BFGS: 388 21:30:44 -1639.488701 0.789169 BFGS: 389 21:30:44 -1639.504260 0.790707 BFGS: 390 21:30:44 -1639.519838 0.792244 BFGS: 391 21:30:45 -1639.535434 0.793781 BFGS: 392 21:30:45 -1639.551048 0.795318 BFGS: 393 21:30:45 -1639.566680 0.796855 BFGS: 394 21:30:45 -1639.582331 0.798392 BFGS: 395 21:30:45 -1639.597999 0.799930 BFGS: 396 21:30:45 -1639.613686 0.801467 BFGS: 397 21:30:45 -1639.629392 0.803005 BFGS: 398 21:30:46 -1639.645115 0.804544 BFGS: 399 21:30:46 -1639.660857 0.806083 BFGS: 400 21:30:46 -1639.676617 0.807622 BFGS: 401 21:30:46 -1639.692395 0.809162 BFGS: 402 21:30:46 -1639.708191 0.810703 BFGS: 403 21:30:46 -1639.724005 0.812244 BFGS: 404 21:30:46 -1639.739838 0.813786 BFGS: 405 21:30:47 -1639.755688 0.815330 BFGS: 406 21:30:47 -1639.771556 0.816874 BFGS: 407 21:30:47 -1639.787442 0.818419 BFGS: 408 21:30:47 -1639.803345 0.819966 BFGS: 409 21:30:47 -1639.819267 0.821514 BFGS: 410 21:30:47 -1639.835205 0.823063 BFGS: 411 21:30:48 -1639.851162 0.824614 BFGS: 412 21:30:48 -1639.867136 0.826166 BFGS: 413 21:30:48 -1639.883127 0.827720 BFGS: 414 21:30:48 -1639.899135 0.829276 BFGS: 415 21:30:48 -1639.915160 0.830833 BFGS: 416 21:30:48 -1639.931202 0.832392 BFGS: 417 21:30:48 -1639.947261 0.833954 BFGS: 418 21:30:49 -1639.963337 0.835517 BFGS: 419 21:30:49 -1639.979429 0.837083 BFGS: 420 21:30:49 -1639.995537 0.838651 BFGS: 421 21:30:49 -1640.011662 0.840221 BFGS: 422 21:30:49 -1640.027802 0.841794 BFGS: 423 21:30:49 -1640.043958 0.843369 BFGS: 424 21:30:49 -1640.060130 0.844948 BFGS: 425 21:30:50 -1640.076317 0.846529 BFGS: 426 21:30:50 -1640.092520 0.848113 BFGS: 427 21:30:50 -1640.108737 0.849700 BFGS: 428 21:30:50 -1640.124969 0.851291 BFGS: 429 21:30:50 -1640.141215 0.852884 BFGS: 430 21:30:50 -1640.157476 0.854481 BFGS: 431 21:30:50 -1640.173750 0.856082 BFGS: 432 21:30:51 -1640.190038 0.857686 BFGS: 433 21:30:51 -1640.206339 0.859294 BFGS: 434 21:30:51 -1640.222653 0.860906 BFGS: 435 21:30:51 -1640.238980 0.862522 BFGS: 436 21:30:51 -1640.255320 0.864142 BFGS: 437 21:30:51 -1640.271671 0.865766 BFGS: 438 21:30:51 -1640.288034 0.867395 BFGS: 439 21:30:52 -1640.304408 0.869029 BFGS: 440 21:30:52 -1640.320793 0.870666 BFGS: 441 21:30:52 -1640.337188 0.872309 BFGS: 442 21:30:52 -1640.353594 0.873957 BFGS: 443 21:30:52 -1640.370009 0.875610 BFGS: 444 21:30:52 -1640.386433 0.877267 BFGS: 445 21:30:52 -1640.402866 0.878931 BFGS: 446 21:30:53 -1640.419307 0.880599 BFGS: 447 21:30:53 -1640.435756 0.882274 BFGS: 448 21:30:53 -1640.452212 0.883954 BFGS: 449 21:30:53 -1640.468675 0.885640 BFGS: 450 21:30:53 -1640.485144 0.887332 BFGS: 451 21:30:53 -1640.501618 0.889030 BFGS: 452 21:30:53 -1640.518098 0.890735 BFGS: 453 21:30:54 -1640.534581 0.892446 BFGS: 454 21:30:54 -1640.551069 0.894164 BFGS: 455 21:30:54 -1640.567559 0.895888 BFGS: 456 21:30:54 -1640.584052 0.897620 BFGS: 457 21:30:54 -1640.600547 0.899359 BFGS: 458 21:30:54 -1640.617043 0.901105 BFGS: 459 21:30:54 -1640.633539 0.902858 BFGS: 460 21:30:55 -1640.650034 0.904620 BFGS: 461 21:30:55 -1640.666528 0.906389 BFGS: 462 21:30:55 -1640.683021 0.908165 BFGS: 463 21:30:55 -1640.699510 0.909951 BFGS: 464 21:30:55 -1640.715996 0.911744 BFGS: 465 21:30:55 -1640.732478 0.913547 BFGS: 466 21:30:55 -1640.748955 0.915359 BFGS: 467 21:30:56 -1640.765426 0.917180 BFGS: 468 21:30:56 -1640.781889 0.919010 BFGS: 469 21:30:56 -1640.798345 0.920849 BFGS: 470 21:30:56 -1640.814792 0.922699 BFGS: 471 21:30:56 -1640.831230 0.924558 BFGS: 472 21:30:56 -1640.847656 0.926428 BFGS: 473 21:30:56 -1640.864071 0.928308 BFGS: 474 21:30:57 -1640.880473 0.930198 BFGS: 475 21:30:57 -1640.896861 0.932099 BFGS: 476 21:30:57 -1640.913233 0.934010 BFGS: 477 21:30:57 -1640.929589 0.935933 BFGS: 478 21:30:57 -1640.945928 0.937867 BFGS: 479 21:30:57 -1640.962248 0.939813 BFGS: 480 21:30:57 -1640.978548 0.941770 BFGS: 481 21:30:58 -1640.994827 0.943739 BFGS: 482 21:30:58 -1641.011083 0.945719 BFGS: 483 21:30:58 -1641.027316 0.947712 BFGS: 484 21:30:58 -1641.043523 0.949718 BFGS: 485 21:30:58 -1641.059703 0.951736 BFGS: 486 21:30:58 -1641.075855 0.953767 BFGS: 487 21:30:58 -1641.091978 0.955811 BFGS: 488 21:30:59 -1641.108069 0.957867 BFGS: 489 21:30:59 -1641.124128 0.959938 BFGS: 490 21:30:59 -1641.140153 0.962022 BFGS: 491 21:30:59 -1641.156141 0.964119 BFGS: 492 21:30:59 -1641.172092 0.966231 BFGS: 493 21:30:59 -1641.188004 0.968357 BFGS: 494 21:30:59 -1641.203875 0.970497 BFGS: 495 21:31:00 -1641.219703 0.972652 BFGS: 496 21:31:00 -1641.235486 0.974821 BFGS: 497 21:31:00 -1641.251223 0.977005 BFGS: 498 21:31:00 -1641.266911 0.979205 BFGS: 499 21:31:00 -1641.282549 0.981420 BFGS: 500 21:31:00 -1641.298135 0.983650 BFGS: 501 21:31:00 -1641.313667 0.985896 BFGS: 502 21:31:01 -1641.329142 0.988158 BFGS: 503 21:31:01 -1641.344559 0.990436 BFGS: 504 21:31:01 -1641.359915 0.992731 BFGS: 505 21:31:01 -1641.375208 0.995041 BFGS: 506 21:31:01 -1641.390436 0.997369 BFGS: 507 21:31:01 -1641.405597 0.999714 BFGS: 508 21:31:01 -1641.420688 1.002075 BFGS: 509 21:31:02 -1641.435707 1.004454 BFGS: 510 21:31:02 -1641.450651 1.006850 BFGS: 511 21:31:02 -1641.465518 1.009264 BFGS: 512 21:31:02 -1641.480306 1.011695 BFGS: 513 21:31:02 -1641.495012 1.014145 BFGS: 514 21:31:02 -1641.509633 1.016612 BFGS: 515 21:31:02 -1641.524166 1.019098 BFGS: 516 21:31:03 -1641.538610 1.021603 BFGS: 517 21:31:03 -1641.552960 1.024126 BFGS: 518 21:31:03 -1641.567215 1.026667 BFGS: 519 21:31:03 -1641.581371 1.029228 BFGS: 520 21:31:03 -1641.595426 1.031807 BFGS: 521 21:31:03 -1641.609377 1.034406 BFGS: 522 21:31:03 -1641.623220 1.037024 BFGS: 523 21:31:04 -1641.636952 1.039662 BFGS: 524 21:31:04 -1641.650571 1.042319 BFGS: 525 21:31:04 -1641.664073 1.044996 BFGS: 526 21:31:04 -1641.677455 1.047692 BFGS: 527 21:31:04 -1641.690714 1.050409 BFGS: 528 21:31:04 -1641.703846 1.053145 BFGS: 529 21:31:04 -1641.716848 1.055902 BFGS: 530 21:31:05 -1641.729717 1.058679 BFGS: 531 21:31:05 -1641.742449 1.061477 BFGS: 532 21:31:05 -1641.755040 1.064295 BFGS: 533 21:31:05 -1641.767488 1.067133 BFGS: 534 21:31:05 -1641.779788 1.069992 BFGS: 535 21:31:05 -1641.791937 1.072871 BFGS: 536 21:31:05 -1641.803931 1.075772 BFGS: 537 21:31:06 -1641.815766 1.078692 BFGS: 538 21:31:06 -1641.827438 1.081634 BFGS: 539 21:31:06 -1641.838945 1.084596 BFGS: 540 21:31:06 -1641.850281 1.087580 BFGS: 541 21:31:06 -1641.861442 1.090584 BFGS: 542 21:31:06 -1641.872426 1.093608 BFGS: 543 21:31:06 -1641.883227 1.096654 BFGS: 544 21:31:07 -1641.893842 1.099720 BFGS: 545 21:31:07 -1641.904267 1.102807 BFGS: 546 21:31:07 -1641.914497 1.105914 BFGS: 547 21:31:07 -1641.924528 1.109042 BFGS: 548 21:31:07 -1641.934356 1.112190 BFGS: 549 21:31:07 -1641.943977 1.115359 BFGS: 550 21:31:07 -1641.953386 1.118548 BFGS: 551 21:31:08 -1641.962579 1.121757 BFGS: 552 21:31:08 -1641.971552 1.124986 BFGS: 553 21:31:08 -1641.980301 1.128235 BFGS: 554 21:31:08 -1641.988821 1.131504 BFGS: 555 21:31:08 -1641.997107 1.134792 BFGS: 556 21:31:08 -1642.005155 1.138100 BFGS: 557 21:31:08 -1642.012961 1.141426 BFGS: 558 21:31:09 -1642.020521 1.144772 BFGS: 559 21:31:09 -1642.027829 1.148135 BFGS: 560 21:31:09 -1642.034882 1.151517 BFGS: 561 21:31:09 -1642.041675 1.154917 BFGS: 562 21:31:09 -1642.048204 1.158335 BFGS: 563 21:31:09 -1642.054464 1.161769 BFGS: 564 21:31:09 -1642.060451 1.165220 BFGS: 565 21:31:10 -1642.066162 1.168688 BFGS: 566 21:31:10 -1642.071591 1.172171 BFGS: 567 21:31:10 -1642.076735 1.175669 BFGS: 568 21:31:10 -1642.081590 1.179181 BFGS: 569 21:31:10 -1642.086152 1.182707 BFGS: 570 21:31:10 -1642.090419 1.186247 BFGS: 571 21:31:10 -1642.094386 1.189798 BFGS: 572 21:31:11 -1642.098050 1.193360 BFGS: 573 21:31:11 -1642.101410 1.196932 BFGS: 574 21:31:11 -1642.104463 1.200513 BFGS: 575 21:31:11 -1642.107208 1.204101 BFGS: 576 21:31:11 -1642.109645 1.207693 BFGS: 577 21:31:11 -1642.111775 1.211289 BFGS: 578 21:31:11 -1642.113600 1.214884 BFGS: 579 21:31:12 -1642.115125 1.218476 BFGS: 580 21:31:12 -1642.116359 1.222060 BFGS: 581 21:31:12 -1642.117317 1.225629 BFGS: 582 21:31:12 -1642.118019 1.229174 BFGS: 583 21:31:12 -1642.118498 1.232680 BFGS: 584 21:31:12 -1642.118750 1.235079 BFGS: 585 21:31:12 -1642.118873 1.236832 BFGS: 586 21:31:13 -1642.118952 1.237575 BFGS: 587 21:31:13 -1642.119102 1.238192 BFGS: 588 21:31:13 -1642.119219 1.237684 BFGS: 589 21:31:13 -1642.119291 1.236438 BFGS: 590 21:31:13 -1642.119316 1.235613 BFGS: 591 21:31:13 -1642.119328 1.235024 BFGS: 592 21:31:13 -1642.119333 1.234710 BFGS: 593 21:31:14 -1642.119335 1.234458 BFGS: 594 21:31:14 -1642.119335 1.234395 BFGS: 595 21:31:14 -1642.119337 1.234236 BFGS: 596 21:31:14 -1642.119338 1.234164 BFGS: 597 21:31:14 -1642.119342 1.234006 BFGS: 598 21:31:14 -1642.119350 1.233833 BFGS: 599 21:31:14 -1642.119371 1.233561 BFGS: 600 21:31:15 -1642.119423 1.233159 BFGS: 601 21:31:15 -1642.119559 1.232503 BFGS: 602 21:31:15 -1642.119911 1.231411 BFGS: 603 21:31:15 -1642.120830 1.229509 BFGS: 604 21:31:15 -1642.123225 1.226077 BFGS: 605 21:31:15 -1642.129472 1.219620 BFGS: 606 21:31:15 -1642.142648 1.209785 BFGS: 607 21:31:16 -1642.163351 1.198172 BFGS: 608 21:31:16 -1642.193052 1.184628 BFGS: 609 21:31:16 -1642.232053 1.169228 BFGS: 610 21:31:16 -1642.280070 1.152113 BFGS: 611 21:31:16 -1642.336560 1.133437 BFGS: 612 21:31:16 -1642.400888 1.113341 BFGS: 613 21:31:17 -1642.472396 1.091950 BFGS: 614 21:31:17 -1642.550429 1.069374 BFGS: 615 21:31:17 -1642.634337 1.045704 BFGS: 616 21:31:17 -1642.723476 1.021024 BFGS: 617 21:31:17 -1642.817196 0.995410 BFGS: 618 21:31:17 -1642.914850 0.968932 BFGS: 619 21:31:18 -1643.015785 0.941655 BFGS: 620 21:31:18 -1643.119346 0.913641 BFGS: 621 21:31:18 -1643.224881 0.884947 BFGS: 622 21:31:18 -1643.331740 0.858894 BFGS: 623 21:31:18 -1643.439290 0.835500 BFGS: 624 21:31:18 -1643.546909 0.810696 BFGS: 625 21:31:18 -1643.654003 0.784585 BFGS: 626 21:31:19 -1643.760001 0.757268 BFGS: 627 21:31:19 -1643.864367 0.728844 BFGS: 628 21:31:19 -1643.966592 0.699404 BFGS: 629 21:31:19 -1644.066210 0.669037 BFGS: 630 21:31:19 -1644.162788 0.637826 BFGS: 631 21:31:19 -1644.255932 0.605850 BFGS: 632 21:31:20 -1644.345284 0.573182 BFGS: 633 21:31:20 -1644.430520 0.539892 BFGS: 634 21:31:20 -1644.511348 0.506047 BFGS: 635 21:31:20 -1644.587507 0.471709 BFGS: 636 21:31:20 -1644.658771 0.436935 BFGS: 637 21:31:20 -1644.724944 0.401778 BFGS: 638 21:31:21 -1644.785854 0.366289 BFGS: 639 21:31:21 -1644.841359 0.330516 BFGS: 640 21:31:21 -1644.891334 0.294504 BFGS: 641 21:31:21 -1644.935680 0.258298 BFGS: 642 21:31:21 -1644.974314 0.221941 BFGS: 643 21:31:21 -1645.007174 0.185480 BFGS: 644 21:31:22 -1645.034220 0.148959 BFGS: 645 21:31:22 -1645.055430 0.112432 BFGS: 646 21:31:22 -1645.070803 0.075967 BFGS: 647 21:31:22 -1645.080363 0.039674 BFGS: 648 21:31:22 -1645.084184 0.007457 BFGS: 649 21:31:22 -1645.084288 0.003172 BFGS: 650 21:31:22 -1645.084303 0.002941 BFGS: 651 21:31:23 -1645.084347 0.001652 BFGS: 652 21:31:23 -1645.084351 0.000547 BFGS: 653 21:31:23 -1645.084351 0.000088 BFGS: 654 21:31:23 -1645.084351 0.000046 BFGS: 655 21:31:23 -1645.084351 0.000009 BFGS: 656 21:31:23 -1645.084351 0.000001 BFGS: 657 21:31:24 -1645.084351 0.000001 BFGS: 658 21:31:24 -1645.084351 0.000000 BFGS: 659 21:31:24 -1645.084351 0.000000 BFGS: 660 21:31:24 -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