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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 10:42:27 778.598775 12.465925 BFGS: 1 10:42:27 -138.591414 8.083557 BFGS: 2 10:42:27 -213.962011 7.122881 BFGS: 3 10:42:28 -268.726840 6.476640 BFGS: 4 10:42:28 -1255.940438 5.731232 BFGS: 5 10:42:28 -335.355972 5.633838 BFGS: 6 10:42:28 -365.585762 5.887696 BFGS: 7 10:42:28 -373.209215 7.027918 BFGS: 8 10:42:29 -376.155547 7.957545 BFGS: 9 10:42:29 -381.176744 8.281194 BFGS: 10 10:42:29 -392.826623 9.204606 BFGS: 11 10:42:29 -550.175014 8.786246 BFGS: 12 10:42:30 -902.540206 7.159651 BFGS: 13 10:42:30 -921.668437 5.439624 BFGS: 14 10:42:30 -941.439332 3.885307 BFGS: 15 10:42:30 -955.944176 2.989309 BFGS: 16 10:42:30 -964.772545 1.898145 BFGS: 17 10:42:31 -970.017259 1.217941 BFGS: 18 10:42:31 -973.065738 1.422851 BFGS: 19 10:42:31 -974.568262 1.474283 BFGS: 20 10:42:32 -976.655337 1.142117 BFGS: 21 10:42:32 -977.715524 0.975509 BFGS: 22 10:42:32 -979.332794 0.901706 BFGS: 23 10:42:32 -980.737972 0.915524 BFGS: 24 10:42:33 -982.171708 0.943233 BFGS: 25 10:42:33 -983.666471 0.972551 BFGS: 26 10:42:33 -985.223962 1.091689 BFGS: 27 10:42:33 -986.839686 1.209613 BFGS: 28 10:42:34 -988.504889 1.321488 BFGS: 29 10:42:34 -990.212826 1.428631 BFGS: 30 10:42:34 -991.957625 1.531518 BFGS: 31 10:42:34 -993.732112 1.630128 BFGS: 32 10:42:34 -995.527452 1.724103 BFGS: 33 10:42:35 -997.333148 1.812797 BFGS: 34 10:42:35 -999.137504 1.895282 BFGS: 35 10:42:35 -1000.928365 1.970308 BFGS: 36 10:42:35 -1002.694237 2.036213 BFGS: 37 10:42:36 -1004.425774 2.090780 BFGS: 38 10:42:36 -1006.117773 2.130968 BFGS: 39 10:42:36 -1007.771796 2.152457 BFGS: 40 10:42:37 -1009.399660 2.148826 BFGS: 41 10:42:37 -1011.028150 2.109931 BFGS: 42 10:42:37 -1012.705878 2.018356 BFGS: 43 10:42:37 -1014.515368 1.839795 BFGS: 44 10:42:38 -874.219635 3.259379 BFGS: 45 10:42:38 -876.104458 2.998504 BFGS: 46 10:42:38 -878.617532 2.872143 BFGS: 47 10:42:38 -882.311198 2.686841 BFGS: 48 10:42:38 -887.674141 2.284231 BFGS: 49 10:42:39 -892.332876 1.678247 BFGS: 50 10:42:39 -895.558832 1.399001 BFGS: 51 10:42:39 -898.253997 1.003570 BFGS: 52 10:42:40 -900.388439 0.569434 BFGS: 53 10:42:40 -901.746425 0.747296 BFGS: 54 10:42:40 -902.726265 0.893905 BFGS: 55 10:42:40 -896.102139 4.163475 BFGS: 56 10:42:41 -905.933812 3.705172 BFGS: 57 10:42:41 -915.137833 3.592053 BFGS: 58 10:42:41 -681.423756 4.724691 BFGS: 59 10:42:41 -690.155317 4.390007 BFGS: 60 10:42:42 -698.416809 4.035972 BFGS: 61 10:42:42 -706.128411 3.621230 BFGS: 62 10:42:42 -713.109776 3.442466 BFGS: 63 10:42:43 -719.237840 3.310358 BFGS: 64 10:42:43 -724.659391 3.098736 BFGS: 65 10:42:43 -729.967809 2.746236 BFGS: 66 10:42:43 -735.200655 2.220241 BFGS: 67 10:42:44 -739.452351 1.631545 BFGS: 68 10:42:44 -945.278089 2.426433 BFGS: 69 10:42:44 -743.108900 1.186982 BFGS: 70 10:42:44 -744.475748 1.011131 BFGS: 71 10:42:45 -948.865660 2.597863 BFGS: 72 10:42:45 -951.751359 2.411536 BFGS: 73 10:42:45 -736.579008 2.200922 BFGS: 74 10:42:46 -742.635304 1.443429 BFGS: 75 10:42:46 -945.507063 2.762321 BFGS: 76 10:42:46 -745.649466 1.002612 BFGS: 77 10:42:46 -746.768743 0.812553 BFGS: 78 10:42:47 -939.741988 2.941685 BFGS: 79 10:42:47 -949.185171 2.563089 BFGS: 80 10:42:47 -741.727958 1.583716 BFGS: 81 10:42:47 -744.960777 1.150262 BFGS: 82 10:42:48 -944.866867 2.738610 BFGS: 83 10:42:48 -746.777518 0.869286 BFGS: 84 10:42:48 -950.729812 2.476301 BFGS: 85 10:42:49 -747.052932 0.829754 BFGS: 86 10:42:49 -951.760492 2.420266 BFGS: 87 10:42:50 -747.132365 0.822790 BFGS: 88 10:42:50 -951.985215 2.406803 BFGS: 89 10:42:50 -747.201111 0.820370 BFGS: 90 10:42:50 -952.145701 2.393741 BFGS: 91 10:42:51 -952.110595 2.370115 BFGS: 92 10:42:51 -952.287618 2.391235 BFGS: 93 10:42:51 -952.337426 2.400507 BFGS: 94 10:42:52 -952.651843 2.469474 BFGS: 95 10:42:52 -952.801647 2.495764 BFGS: 96 10:42:52 -952.920240 2.498827 BFGS: 97 10:42:52 -953.002147 2.489524 BFGS: 98 10:42:52 -953.096346 2.476174 BFGS: 99 10:42:53 -953.177537 2.467204 BFGS: 100 10:42:53 -953.262096 2.459162 BFGS: 101 10:42:53 -953.387754 2.441831 BFGS: 102 10:42:53 -953.633909 2.393181 BFGS: 103 10:42:54 -746.274059 0.864580 BFGS: 104 10:42:54 -954.117062 2.313380 BFGS: 105 10:42:54 -954.376227 2.286241 BFGS: 106 10:42:54 -746.537480 1.036667 BFGS: 107 10:42:54 -955.371241 2.236673 BFGS: 108 10:42:55 -746.866040 0.828580 BFGS: 109 10:42:55 -746.900932 0.805926 BFGS: 110 10:42:55 -747.013185 0.718566 BFGS: 111 10:42:55 -954.838600 2.406103 BFGS: 112 10:42:55 -955.157681 2.356811 BFGS: 113 10:42:56 -745.945487 1.097074 BFGS: 114 10:42:56 -746.590328 0.866883 BFGS: 115 10:42:57 -954.886835 2.436419 BFGS: 116 10:42:57 -746.781460 0.794542 BFGS: 117 10:42:57 -746.866147 0.765122 BFGS: 118 10:42:57 -953.718473 2.503351 BFGS: 119 10:42:58 -746.982208 0.732648 BFGS: 120 10:42:58 -955.121208 2.363867 BFGS: 121 10:42:58 -747.004754 0.739774 BFGS: 122 10:42:59 -747.020770 0.741237 BFGS: 123 10:42:59 -950.104135 2.315456 BFGS: 124 10:43:00 -954.270907 2.341023 BFGS: 125 10:43:00 -743.937240 1.012970 BFGS: 126 10:43:02 -745.617096 0.823029 BFGS: 127 10:43:02 -951.706745 2.281637 BFGS: 128 10:43:03 -746.490038 0.809536 BFGS: 129 10:43:03 -746.894751 0.793632 BFGS: 130 10:43:04 -948.053257 2.377674 BFGS: 131 10:43:04 -954.208888 2.317448 BFGS: 132 10:43:05 -743.700237 1.016262 BFGS: 133 10:43:06 -745.329786 0.904417 BFGS: 134 10:43:06 -951.273955 2.334023 BFGS: 135 10:43:07 -746.309946 0.843051 BFGS: 136 10:43:08 -746.808349 0.804785 BFGS: 137 10:43:08 -947.802218 2.434736 BFGS: 138 10:43:09 -954.272925 2.317322 BFGS: 139 10:43:10 -743.478262 1.089521 BFGS: 140 10:43:11 -745.109607 0.955938 BFGS: 141 10:43:11 -951.133903 2.374691 BFGS: 142 10:43:13 -746.178958 0.863304 BFGS: 143 10:43:13 -746.746143 0.808507 BFGS: 144 10:43:14 -947.678250 2.480473 BFGS: 145 10:43:15 -954.328551 2.322527 BFGS: 146 10:43:16 -743.330317 1.148483 BFGS: 147 10:43:16 -744.972612 0.989306 BFGS: 148 10:43:17 -951.092280 2.406228 BFGS: 149 10:43:18 -746.098177 0.874915 BFGS: 150 10:43:18 -746.708352 0.808081 BFGS: 151 10:43:19 -947.574000 2.517796 BFGS: 152 10:43:20 -954.357217 2.329719 BFGS: 153 10:43:20 -743.249545 1.186627 BFGS: 154 10:43:21 -744.897473 1.009876 BFGS: 155 10:43:21 -951.077497 2.430615 BFGS: 156 10:43:22 -746.054200 0.880711 BFGS: 157 10:43:23 -746.688920 0.805438 BFGS: 158 10:43:23 -947.474576 2.547803 BFGS: 159 10:43:24 -954.362950 2.337234 BFGS: 160 10:43:25 -743.218805 1.209717 BFGS: 161 10:43:25 -744.863848 1.021657 BFGS: 162 10:43:26 -951.066819 2.449297 BFGS: 163 10:43:27 -746.034619 0.882840 BFGS: 164 10:43:27 -746.681787 0.801847 BFGS: 165 10:43:28 -947.378992 2.571456 BFGS: 166 10:43:28 -954.352699 2.344199 BFGS: 167 10:43:29 -743.221273 1.222334 BFGS: 168 10:43:29 -744.856230 1.027663 BFGS: 169 10:43:30 -951.053206 2.463424 BFGS: 170 10:43:30 -746.030271 0.882826 BFGS: 171 10:43:31 -746.682456 0.798072 BFGS: 172 10:43:31 -947.287433 2.589809 BFGS: 173 10:43:32 -954.331907 2.350257 BFGS: 174 10:43:32 -743.243585 1.228015 BFGS: 175 10:43:32 -744.863891 1.030039 BFGS: 176 10:43:33 -951.034788 2.473996 BFGS: 177 10:43:33 -746.035002 0.881662 BFGS: 178 10:43:34 -746.687931 0.794500 BFGS: 179 10:43:35 -947.199722 2.603936 BFGS: 180 10:43:35 -954.304317 2.355353 BFGS: 181 10:43:36 -743.276349 1.229336 BFGS: 182 10:43:37 -744.879878 1.030234 BFGS: 183 10:43:38 -951.011629 2.481874 BFGS: 184 10:43:39 -746.044878 0.879944 BFGS: 185 10:43:39 -746.696267 0.791282 BFGS: 186 10:43:40 -947.115594 2.614816 BFGS: 187 10:43:40 -954.272546 2.359584 BFGS: 188 10:43:41 -743.313506 1.228073 BFGS: 189 10:43:42 -744.899891 1.029184 BFGS: 190 10:43:42 -950.984602 2.487769 BFGS: 191 10:43:42 -746.057438 0.878012 BFGS: 192 10:43:43 -746.706191 0.788442 BFGS: 193 10:43:43 -947.034952 2.623269 BFGS: 194 10:43:44 -954.238517 2.363095 BFGS: 195 10:43:44 -743.351413 1.225395 BFGS: 196 10:43:45 -744.921360 1.027477 BFGS: 197 10:43:46 -950.954874 2.492234 BFGS: 198 10:43:47 -746.071158 0.876051 BFGS: 199 10:43:47 -746.716852 0.785950 BFGS: 200 10:43:48 -946.957891 2.629936 BFGS: 201 10:43:49 -954.203681 2.366031 BFGS: 202 10:43:49 -743.388025 1.222039 BFGS: 203 10:43:50 -744.942791 1.025471 BFGS: 204 10:43:50 -950.923636 2.495680 BFGS: 205 10:43:51 -746.085103 0.874156 BFGS: 206 10:43:52 -746.727676 0.783760 BFGS: 207 10:43:52 -946.884615 2.635298 BFGS: 208 10:43:53 -954.169117 2.368515 BFGS: 209 10:43:53 -743.422299 1.218451 BFGS: 210 10:43:54 -744.963356 1.023380 BFGS: 211 10:43:55 -950.891943 2.498404 BFGS: 212 10:43:56 -746.098706 0.872374 BFGS: 213 10:43:57 -746.738285 0.781828 BFGS: 214 10:43:57 -946.815337 2.639706 BFGS: 215 10:43:58 -954.135600 2.370644 BFGS: 216 10:43:58 -743.453795 1.214892 BFGS: 217 10:43:59 -744.982631 1.021324 BFGS: 218 10:44:00 -950.860643 2.500611 BFGS: 219 10:44:00 -746.111643 0.870724 BFGS: 220 10:44:01 -746.748438 0.780113 BFGS: 221 10:44:02 -946.750214 2.643406 BFGS: 222 10:44:03 -954.103646 2.372492 BFGS: 223 10:44:04 -743.482423 1.211499 BFGS: 224 10:44:04 -745.000437 1.019370 BFGS: 225 10:44:05 -950.830367 2.502445 BFGS: 226 10:44:06 -746.123743 0.869210 BFGS: 227 10:44:06 -746.757996 0.778584 BFGS: 228 10:44:07 -946.689309 2.646575 BFGS: 229 10:44:07 -954.073565 2.374114 BFGS: 230 10:44:07 -743.508288 1.208339 BFGS: 231 10:44:08 -745.016739 1.017548 BFGS: 232 10:44:09 -950.801542 2.504003 BFGS: 233 10:44:10 -746.134938 0.867829 BFGS: 234 10:44:10 -746.766892 0.777216 BFGS: 235 10:44:11 -946.632592 2.649335 BFGS: 236 10:44:11 -954.045507 2.375550 BFGS: 237 10:44:12 -743.531591 1.205435 BFGS: 238 10:44:13 -745.031588 1.015869 BFGS: 239 10:44:13 -950.774423 2.505351 BFGS: 240 10:44:14 -746.145223 0.866573 BFGS: 241 10:44:15 -746.775105 0.775986 BFGS: 242 10:44:16 -946.579944 2.651771 BFGS: 243 10:44:16 -954.019506 2.376831 BFGS: 244 10:44:17 -743.552576 1.202786 BFGS: 245 10:44:18 -745.045078 1.014331 BFGS: 246 10:44:19 -950.749133 2.506534 BFGS: 247 10:44:19 -746.154632 0.865432 BFGS: 248 10:44:20 -746.782650 0.774878 BFGS: 249 10:44:21 -946.531184 2.653947 BFGS: 250 10:44:21 -953.995518 2.377982 BFGS: 251 10:44:22 -743.571493 1.200378 BFGS: 252 10:44:23 -745.057325 1.012928 BFGS: 253 10:44:24 -950.725695 2.507584 BFGS: 254 10:44:24 -746.163220 0.864396 BFGS: 255 10:44:25 -746.789558 0.773876 BFGS: 256 10:44:26 -946.486082 2.655906 BFGS: 257 10:44:26 -953.973444 2.379020 BFGS: 258 10:44:27 -743.588581 1.198189 BFGS: 259 10:44:28 -745.068450 1.011648 BFGS: 260 10:44:28 -950.704067 2.508524 BFGS: 261 10:44:29 -746.171053 0.863454 BFGS: 262 10:44:30 -746.795876 0.772969 BFGS: 263 10:44:31 -946.444385 2.657682 BFGS: 264 10:44:31 -953.953158 2.379961 BFGS: 265 10:44:32 -743.604062 1.196199 BFGS: 266 10:44:33 -745.078571 1.010481 BFGS: 267 10:44:33 -950.684162 2.509372 BFGS: 268 10:44:34 -746.178201 0.862597 BFGS: 269 10:44:35 -746.801651 0.772144 BFGS: 270 10:44:35 -946.405829 2.659303 BFGS: 271 10:44:36 -953.934520 2.380817 BFGS: 272 10:44:36 -743.618132 1.194385 BFGS: 273 10:44:37 -745.087801 1.009414 BFGS: 274 10:44:37 -950.665865 2.510140 BFGS: 275 10:44:38 -746.184732 0.861815 BFGS: 276 10:44:38 -746.806934 0.771394 BFGS: 277 10:44:39 -946.370150 2.660787 BFGS: 278 10:44:40 -953.917386 2.381598 BFGS: 279 10:44:41 -743.630964 1.192727 BFGS: 280 10:44:41 -745.096238 1.008437 BFGS: 281 10:44:42 -950.649052 2.510840 BFGS: 282 10:44:42 -746.190710 0.861100 BFGS: 283 10:44:43 -746.811773 0.770708 BFGS: 284 10:44:44 -946.337093 2.662152 BFGS: 285 10:44:44 -953.901614 2.382314 BFGS: 286 10:44:45 -743.642710 1.191207 BFGS: 287 10:44:45 -745.103974 1.007539 BFGS: 288 10:44:46 -950.633596 2.511479 BFGS: 289 10:44:47 -746.196194 0.860444 BFGS: 290 10:44:47 -746.816214 0.770081 BFGS: 291 10:44:48 -946.306419 2.663412 BFGS: 292 10:44:48 -953.887073 2.382971 BFGS: 293 10:44:49 -743.653500 1.189809 BFGS: 294 10:44:50 -745.111088 1.006713 BFGS: 295 10:44:50 -950.619371 2.512064 BFGS: 296 10:44:51 -746.201239 0.859842 BFGS: 297 10:44:52 -746.820298 0.769505 BFGS: 298 10:44:52 -946.277906 2.664578 BFGS: 299 10:44:53 -953.873640 2.383577 BFGS: 300 10:44:54 -743.663446 1.188519 BFGS: 301 10:44:54 -745.117650 1.005950 BFGS: 302 10:44:55 -950.606261 2.512603 BFGS: 303 10:44:55 -746.205891 0.859287 BFGS: 304 10:44:56 -746.824063 0.768974 BFGS: 305 10:44:56 -946.251352 2.665661 BFGS: 306 10:44:57 -953.861203 2.384137 BFGS: 307 10:44:58 -743.672645 1.187324 BFGS: 308 10:44:58 -745.123722 1.005243 BFGS: 309 10:44:59 -950.594155 2.513099 BFGS: 310 10:44:59 -746.210192 0.858774 BFGS: 311 10:45:00 -746.827543 0.768485 BFGS: 312 10:45:01 -946.226571 2.666668 BFGS: 313 10:45:01 -953.849662 2.384655 BFGS: 314 10:45:02 -743.681180 1.186215 BFGS: 315 10:45:03 -745.129355 1.004586 BFGS: 316 10:45:04 -950.582954 2.513558 BFGS: 317 10:45:05 -746.214180 0.858299 BFGS: 318 10:45:05 -746.830768 0.768032 BFGS: 319 10:45:06 -946.203398 2.667608 BFGS: 320 10:45:06 -953.838928 2.385137 BFGS: 321 10:45:07 -743.689122 1.185183 BFGS: 322 10:45:08 -745.134597 1.003974 BFGS: 323 10:45:08 -950.572569 2.513984 BFGS: 324 10:45:09 -746.217888 0.857857 BFGS: 325 10:45:09 -746.833763 0.767611 BFGS: 326 10:45:10 -946.181684 2.668487 BFGS: 327 10:45:10 -953.828920 2.385586 BFGS: 328 10:45:11 -743.696534 1.184218 BFGS: 329 10:45:12 -745.139489 1.003403 BFGS: 330 10:45:12 -950.562918 2.514379 BFGS: 331 10:45:13 -746.221344 0.857445 BFGS: 332 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-955.109411 2.327743 BFGS: 8064 11:20:11 -955.289156 2.319698 BFGS: 8065 11:20:11 -746.580509 0.828526 BFGS: 8066 11:20:11 -746.701037 0.808499 BFGS: 8067 11:20:11 -954.946188 2.334947 BFGS: 8068 11:20:12 -746.816140 0.789059 BFGS: 8069 11:20:12 -746.898436 0.774938 BFGS: 8070 11:20:12 -954.362273 2.360587 BFGS: 8071 11:20:12 -747.004558 0.756409 BFGS: 8072 11:20:13 -955.110261 2.327705 BFGS: 8073 11:20:13 -955.289765 2.319671 BFGS: 8074 11:20:13 -746.580921 0.828464 BFGS: 8075 11:20:13 -746.701274 0.808465 BFGS: 8076 11:20:13 -954.947284 2.334899 BFGS: 8077 11:20:14 -746.816214 0.789050 BFGS: 8078 11:20:14 -746.898400 0.774946 BFGS: 8079 11:20:14 -954.364179 2.360504 BFGS: 8080 11:20:14 -747.004384 0.756440 BFGS: 8081 11:20:15 -955.111110 2.327667 BFGS: 8082 11:20:15 -955.290374 2.319643 BFGS: 8083 11:20:15 -746.581332 0.828403 BFGS: 8084 11:20:15 -746.701509 0.808430 BFGS: 8085 11:20:15 -954.948379 2.334850 BFGS: 8086 11:20:16 -746.816289 0.789040 BFGS: 8087 11:20:16 -746.898363 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-746.608548 0.824682 BFGS: 8648 11:21:56 -746.718968 0.806066 BFGS: 8649 11:21:56 -954.995928 2.332767 BFGS: 8650 11:21:56 -746.824732 0.787968 BFGS: 8651 11:21:56 -746.900572 0.774808 BFGS: 8652 11:21:57 -954.458478 2.356401 BFGS: 8653 11:21:57 -746.998600 0.757534 BFGS: 8654 11:21:57 -955.146709 2.326058 BFGS: 8655 11:21:57 -955.312406 2.318627 BFGS: 8656 11:21:57 -746.608649 0.824675 BFGS: 8657 11:21:57 -746.718922 0.806078 BFGS: 8658 11:21:57 -954.997669 2.332699 BFGS: 8659 11:21:58 -746.824551 0.787998 BFGS: 8660 11:21:58 -746.900296 0.774852 BFGS: 8661 11:21:58 -954.460934 2.356305 BFGS: 8662 11:21:58 -746.998209 0.757597 BFGS: 8663 11:21:58 -955.148185 2.325996 BFGS: 8664 11:21:58 -747.015795 0.754473 BFGS: 8665 11:21:59 -955.273153 2.320407 BFGS: 8666 11:21:59 -955.303720 2.319035 BFGS: 8667 11:21:59 -746.611624 0.824219 BFGS: 8668 11:21:59 -746.721833 0.805613 BFGS: 8669 11:21:59 -954.988950 2.333054 BFGS: 8670 11:22:00 -746.827389 0.787539 BFGS: 8671 11:22:00 -746.903081 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-747.015917 0.754456 BFGS: 8721 11:22:08 -955.273049 2.320408 BFGS: 8722 11:22:08 -955.303416 2.319045 BFGS: 8723 11:22:09 -746.614499 0.823912 BFGS: 8724 11:22:09 -746.723920 0.805380 BFGS: 8725 11:22:09 -954.990798 2.332992 BFGS: 8726 11:22:09 -746.828736 0.787379 BFGS: 8727 11:22:10 -746.903912 0.774294 BFGS: 8728 11:22:10 -954.457741 2.356355 BFGS: 8729 11:22:10 -747.001068 0.757127 BFGS: 8730 11:22:10 -955.140930 2.326294 BFGS: 8731 11:22:10 -955.305344 2.318933 BFGS: 8732 11:22:11 -746.614395 0.823935 BFGS: 8733 11:22:11 -746.723673 0.805448 BFGS: 8734 11:22:11 -954.993179 2.332858 BFGS: 8735 11:22:11 -746.828357 0.787473 BFGS: 8736 11:22:12 -746.903440 0.774401 BFGS: 8737 11:22:12 -954.460832 2.356228 BFGS: 8738 11:22:12 -747.000485 0.757242 BFGS: 8739 11:22:12 -955.142993 2.326197 BFGS: 8740 11:22:12 -955.307185 2.318843 BFGS: 8741 11:22:13 -746.614315 0.823986 BFGS: 8742 11:22:13 -746.723451 0.805511 BFGS: 8743 11:22:13 -954.995450 2.332770 BFGS: 8744 11:22:13 -746.828005 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-746.656163 0.819704 BFGS: 9743 11:25:23 -746.753246 0.802304 BFGS: 9744 11:25:23 -955.032807 2.331478 BFGS: 9745 11:25:23 -746.846414 0.785408 BFGS: 9746 11:25:23 -746.913368 0.773163 BFGS: 9747 11:25:23 -954.557699 2.352325 BFGS: 9748 11:25:23 -747.000021 0.757163 BFGS: 9749 11:25:24 -955.167327 2.325223 BFGS: 9750 11:25:24 -955.314253 2.318578 BFGS: 9751 11:25:24 -746.655608 0.819778 BFGS: 9752 11:25:24 -746.752569 0.802418 BFGS: 9753 11:25:24 -955.036310 2.331298 BFGS: 9754 11:25:24 -746.845630 0.785550 BFGS: 9755 11:25:24 -746.912507 0.773321 BFGS: 9756 11:25:25 -954.561868 2.352152 BFGS: 9757 11:25:25 -746.999072 0.757333 BFGS: 9758 11:25:25 -955.170485 2.325085 BFGS: 9759 11:25:25 -747.014629 0.754496 BFGS: 9760 11:25:25 -955.281308 2.320053 BFGS: 9761 11:25:25 -955.308401 2.318820 BFGS: 9762 11:25:26 -746.657748 0.819688 BFGS: 9763 11:25:26 -746.754635 0.802197 BFGS: 9764 11:25:26 -955.030577 2.331697 BFGS: 9765 11:25:26 -746.847609 0.785232 BFGS: 9766 11:25:26 -746.914423 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9864 11:25:40 -746.916177 0.772701 BFGS: 9865 11:25:41 -954.561410 2.352282 BFGS: 9866 11:25:41 -747.001751 0.756794 BFGS: 9867 11:25:41 -955.164301 2.325396 BFGS: 9868 11:25:41 -955.309543 2.318816 BFGS: 9869 11:25:41 -746.661460 0.819142 BFGS: 9870 11:25:41 -746.757219 0.801854 BFGS: 9871 11:25:41 -955.034878 2.331423 BFGS: 9872 11:25:42 -746.849123 0.785067 BFGS: 9873 11:25:42 -746.915178 0.772906 BFGS: 9874 11:25:42 -954.565986 2.351991 BFGS: 9875 11:25:42 -747.000671 0.757025 BFGS: 9876 11:25:42 -955.167857 2.325210 BFGS: 9877 11:25:42 -955.312896 2.318644 BFGS: 9878 11:25:43 -746.660817 0.819228 BFGS: 9879 11:25:43 -746.756457 0.801982 BFGS: 9880 11:25:43 -955.038617 2.331228 BFGS: 9881 11:25:43 -746.848258 0.785225 BFGS: 9882 11:25:43 -746.914239 0.773081 BFGS: 9883 11:25:43 -954.570388 2.351808 BFGS: 9884 11:25:43 -746.999647 0.757211 BFGS: 9885 11:25:44 -955.171242 2.325062 BFGS: 9886 11:25:44 -747.014994 0.754400 BFGS: 9887 11:25:44 -955.280648 2.320086 BFGS: 9888 11:25:44 -955.307389 2.318867 BFGS: 9889 11:25:44 -746.662852 0.819182 BFGS: 9890 11:25:44 -746.758417 0.801793 BFGS: 9891 11:25:44 -955.033246 2.331630 BFGS: 9892 11:25:45 -746.850131 0.784928 BFGS: 9893 11:25:45 -746.916048 0.772735 BFGS: 9894 11:25:45 -954.565202 2.352140 BFGS: 9895 11:25:45 -747.001359 0.756855 BFGS: 9896 11:25:45 -955.166107 2.325325 BFGS: 9897 11:25:45 -955.310887 2.318760 BFGS: 9898 11:25:45 -746.662157 0.819098 BFGS: 9899 11:25:46 -746.757605 0.801836 BFGS: 9900 11:25:46 -955.037114 2.331344 BFGS: 9901 11:25:46 -746.849216 0.785075 BFGS: 9902 11:25:46 -746.915063 0.772933 BFGS: 9903 11:25:46 -954.569730 2.351855 BFGS: 9904 11:25:46 -747.000292 0.757081 BFGS: 9905 11:25:47 -955.169620 2.325142 BFGS: 9906 11:25:47 -955.314198 2.318592 BFGS: 9907 11:25:47 -746.661527 0.819178 BFGS: 9908 11:25:47 -746.756857 0.801959 BFGS: 9909 11:25:47 -955.040810 2.331150 BFGS: 9910 11:25:47 -746.848364 0.785229 BFGS: 9911 11:25:47 -746.914137 0.773105 BFGS: 9912 11:25:48 -954.574086 2.351671 BFGS: 9913 11:25:48 -746.999281 0.757265 BFGS: 9914 11:25:48 -955.172965 2.324995 BFGS: 9915 11:25:48 -747.014582 0.754462 BFGS: 9916 11:25:48 -955.282021 2.320030 BFGS: 9917 11:25:48 -955.308678 2.318814 BFGS: 9918 11:25:48 -746.663570 0.819138 BFGS: 9919 11:25:49 -746.758823 0.801771 BFGS: 9920 11:25:49 -955.035430 2.331556 BFGS: 9921 11:25:49 -746.850242 0.784931 BFGS: 9922 11:25:49 -746.915951 0.772757 BFGS: 9923 11:25:49 -954.568895 2.352007 BFGS: 9924 11:25:49 -747.000997 0.756907 BFGS: 9925 11:25:49 -955.167820 2.325259 BFGS: 9926 11:25:50 -955.312138 2.318710 BFGS: 9927 11:25:50 -746.662886 0.819042 BFGS: 9928 11:25:50 -746.758022 0.801806 BFGS: 9929 11:25:50 -955.039258 2.331267 BFGS: 9930 11:25:50 -746.849339 0.785073 BFGS: 9931 11:25:50 -746.914977 0.772954 BFGS: 9932 11:25:50 -954.573381 2.351718 BFGS: 9933 11:25:51 -746.999941 0.757132 BFGS: 9934 11:25:51 -955.171297 2.325075 BFGS: 9935 11:25:51 -747.015208 0.754338 BFGS: 9936 11:25:51 -955.280166 2.320116 BFGS: 9937 11:25:51 -955.306772 2.318902 BFGS: 9938 11:25:51 -746.664872 0.818982 BFGS: 9939 11:25:51 -746.759934 0.801625 BFGS: 9940 11:25:52 -955.034031 2.331628 BFGS: 9941 11:25:52 -746.851165 0.784794 BFGS: 9942 11:25:52 -746.916740 0.772630 BFGS: 9943 11:25:52 -954.568345 2.352027 BFGS: 9944 11:25:52 -747.001609 0.756796 BFGS: 9945 11:25:52 -955.166300 2.325324 BFGS: 9946 11:25:53 -955.310362 2.318789 BFGS: 9947 11:25:53 -746.664141 0.818885 BFGS: 9948 11:25:53 -746.759086 0.801665 BFGS: 9949 11:25:53 -955.037983 2.331321 BFGS: 9950 11:25:53 -746.850219 0.784947 BFGS: 9951 11:25:53 -746.915725 0.772838 BFGS: 9952 11:25:53 -954.572957 2.351725 BFGS: 9953 11:25:54 -747.000513 0.757032 BFGS: 9954 11:25:54 -955.169898 2.325133 BFGS: 9955 11:25:54 -955.313759 2.318614 BFGS: 9956 11:25:54 -746.663478 0.818967 BFGS: 9957 11:25:54 -746.758307 0.801793 BFGS: 9958 11:25:54 -955.041762 2.331118 BFGS: 9959 11:25:54 -746.849337 0.785107 BFGS: 9960 11:25:55 -746.914771 0.773017 BFGS: 9961 11:25:55 -954.577395 2.351535 BFGS: 9962 11:25:55 -746.999475 0.757223 BFGS: 9963 11:25:55 -955.173324 2.324982 BFGS: 9964 11:25:55 -747.014697 0.754430 BFGS: 9965 11:25:55 -955.281842 2.320039 BFGS: 9966 11:25:55 -955.308365 2.318828 BFGS: 9967 11:25:56 -746.665482 0.818942 BFGS: 9968 11:25:56 -746.760236 0.801618 BFGS: 9969 11:25:56 -955.036514 2.331525 BFGS: 9970 11:25:56 -746.851176 0.784817 BFGS: 9971 11:25:56 -746.916545 0.772675 BFGS: 9972 11:25:56 -954.572340 2.351874 BFGS: 9973 11:25:56 -747.001153 0.756869 BFGS: 9974 11:25:57 -955.168300 2.325243 BFGS: 9975 11:25:57 -955.311899 2.318724 BFGS: 9976 11:25:57 -746.664771 0.818846 BFGS: 9977 11:25:57 -746.759407 0.801654 BFGS: 9978 11:25:57 -955.040412 2.331231 BFGS: 9979 11:25:57 -746.850248 0.784963 BFGS: 9980 11:25:58 -746.915547 0.772875 BFGS: 9981 11:25:58 -954.576893 2.351580 BFGS: 9982 11:25:58 -747.000074 0.757099 BFGS: 9983 11:25:58 -955.171845 2.325056 BFGS: 9984 11:25:58 -747.015262 0.754315 BFGS: 9985 11:25:58 -955.280174 2.320117 BFGS: 9986 11:25:58 -955.306647 2.318909 BFGS: 9987 11:25:59 -746.666722 0.818801 BFGS: 9988 11:25:59 -746.761285 0.801483 BFGS: 9989 11:25:59 -955.035304 2.331592 BFGS: 9990 11:25:59 -746.852040 0.784690 BFGS: 9991 11:25:59 -746.917275 0.772556 BFGS: 9992 11:25:59 -954.571980 2.351891 BFGS: 9993 11:26:00 -747.001707 0.756766 BFGS: 9994 11:26:00 -955.166957 2.325303 BFGS: 9995 11:26:00 -955.310298 2.318796 BFGS: 9996 11:26:00 -746.665968 0.818700 BFGS: 9997 11:26:00 -746.760415 0.801523 BFGS: 9998 11:26:00 -955.039313 2.331280 BFGS: 9999 11:26:00 -746.851072 0.784846 BFGS: 10000 11:26:01 -746.916240 0.772768 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.6269774520972803 eV/Angstrom Maximum stress component: 0.021798708555708528 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 = [[7.69361359e-34 6.57070223e-02 8.93103521e-01] [3.05651949e-34 9.34292978e-01 8.93103521e-01] [6.75774460e-34 6.57070223e-02 1.06896479e-01] [0.00000000e+00 9.34292978e-01 1.06896479e-01] [8.93103521e-01 1.00000000e+00 6.57070223e-02] [8.93103521e-01 1.00000000e+00 9.34292978e-01] [1.06896479e-01 1.00000000e+00 6.57070223e-02] [1.06896479e-01 1.00000000e+00 9.34292978e-01] [6.57070223e-02 8.93103521e-01 3.48577829e-34] [9.34292978e-01 8.93103521e-01 0.00000000e+00] [6.57070223e-02 1.06896479e-01 1.28673318e-33] [9.34292978e-01 1.06896479e-01 0.00000000e+00] [8.63570680e-34 5.65707022e-01 3.93103521e-01] [0.00000000e+00 4.34292978e-01 3.93103521e-01] [1.09308253e-33 5.65707022e-01 6.06896479e-01] [0.00000000e+00 4.34292978e-01 6.06896479e-01] [8.93103521e-01 5.00000000e-01 5.65707022e-01] [8.93103521e-01 5.00000000e-01 4.34292978e-01] [1.06896479e-01 5.00000000e-01 5.65707022e-01] [1.06896479e-01 5.00000000e-01 4.34292978e-01] [6.57070223e-02 3.93103521e-01 5.00000000e-01] [9.34292978e-01 3.93103521e-01 5.00000000e-01] [6.57070223e-02 6.06896479e-01 5.00000000e-01] [9.34292978e-01 6.06896479e-01 5.00000000e-01] [5.00000000e-01 6.57070223e-02 3.93103521e-01] [5.00000000e-01 9.34292978e-01 3.93103521e-01] [5.00000000e-01 6.57070223e-02 6.06896479e-01] [5.00000000e-01 9.34292978e-01 6.06896479e-01] [3.93103521e-01 1.00000000e+00 5.65707022e-01] [3.93103521e-01 1.00000000e+00 4.34292978e-01] [6.06896479e-01 1.00000000e+00 5.65707022e-01] [6.06896479e-01 1.00000000e+00 4.34292978e-01] [5.65707022e-01 8.93103521e-01 5.00000000e-01] [4.34292978e-01 8.93103521e-01 5.00000000e-01] [5.65707022e-01 1.06896479e-01 5.00000000e-01] [4.34292978e-01 1.06896479e-01 5.00000000e-01] [5.00000000e-01 5.65707022e-01 8.93103521e-01] [5.00000000e-01 4.34292978e-01 8.93103521e-01] [5.00000000e-01 5.65707022e-01 1.06896479e-01] [5.00000000e-01 4.34292978e-01 1.06896479e-01] [3.93103521e-01 5.00000000e-01 6.57070223e-02] [3.93103521e-01 5.00000000e-01 9.34292978e-01] [6.06896479e-01 5.00000000e-01 6.57070223e-02] [6.06896479e-01 5.00000000e-01 9.34292978e-01] [5.65707022e-01 3.93103521e-01 3.26210480e-34] [4.34292978e-01 3.93103521e-01 0.00000000e+00] [5.65707022e-01 6.06896479e-01 2.21276625e-33] [4.34292978e-01 6.06896479e-01 0.00000000e+00] [5.97319193e-01 7.83460176e-01 5.61061318e-01] [4.02680807e-01 2.16539824e-01 5.61061318e-01] [4.02680807e-01 7.83460176e-01 4.38938682e-01] [5.97319193e-01 2.16539824e-01 4.38938682e-01] [5.61061318e-01 5.97319193e-01 7.83460176e-01] [5.61061318e-01 4.02680807e-01 2.16539824e-01] [4.38938682e-01 4.02680807e-01 7.83460176e-01] [4.38938682e-01 5.97319193e-01 2.16539824e-01] [7.83460176e-01 5.61061318e-01 5.97319193e-01] [2.16539824e-01 5.61061318e-01 4.02680807e-01] [7.83460176e-01 4.38938682e-01 4.02680807e-01] [2.16539824e-01 4.38938682e-01 5.97319193e-01] [5.97319193e-01 2.83460176e-01 6.10613182e-02] [4.02680807e-01 7.16539824e-01 6.10613182e-02] [4.02680807e-01 2.83460176e-01 9.38938682e-01] [5.97319193e-01 7.16539824e-01 9.38938682e-01] [5.61061318e-01 9.73191931e-02 2.83460176e-01] [5.61061318e-01 9.02680807e-01 7.16539824e-01] [4.38938682e-01 9.02680807e-01 2.83460176e-01] [4.38938682e-01 9.73191931e-02 7.16539824e-01] [7.83460176e-01 6.10613182e-02 9.73191931e-02] [2.16539824e-01 6.10613182e-02 9.02680807e-01] [7.83460176e-01 9.38938682e-01 9.02680807e-01] [2.16539824e-01 9.38938682e-01 9.73191931e-02] [9.73191931e-02 7.83460176e-01 6.10613182e-02] [9.02680807e-01 2.16539824e-01 6.10613182e-02] [9.02680807e-01 7.83460176e-01 9.38938682e-01] [9.73191931e-02 2.16539824e-01 9.38938682e-01] [6.10613182e-02 5.97319193e-01 2.83460176e-01] [6.10613182e-02 4.02680807e-01 7.16539824e-01] [9.38938682e-01 4.02680807e-01 2.83460176e-01] [9.38938682e-01 5.97319193e-01 7.16539824e-01] [2.83460176e-01 5.61061318e-01 9.73191931e-02] [7.16539824e-01 5.61061318e-01 9.02680807e-01] [2.83460176e-01 4.38938682e-01 9.02680807e-01] [7.16539824e-01 4.38938682e-01 9.73191931e-02] [9.73191931e-02 2.83460176e-01 5.61061318e-01] [9.02680807e-01 7.16539824e-01 5.61061318e-01] [9.02680807e-01 2.83460176e-01 4.38938682e-01] [9.73191931e-02 7.16539824e-01 4.38938682e-01] [6.10613182e-02 9.73191931e-02 7.83460176e-01] [6.10613182e-02 9.02680807e-01 2.16539824e-01] [9.38938682e-01 9.02680807e-01 7.83460176e-01] [9.38938682e-01 9.73191931e-02 2.16539824e-01] [2.83460176e-01 6.10613182e-02 5.97319193e-01] [7.16539824e-01 6.10613182e-02 4.02680807e-01] [2.83460176e-01 9.38938682e-01 4.02680807e-01] [7.16539824e-01 9.38938682e-01 5.97319193e-01] [4.02680807e-01 2.16539824e-01 4.38938682e-01] 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7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 7.85494746e-02] [-7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 -5.09129349e-01 3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 -3.51009760e-01] [ 3.51009760e-01 -7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 -5.09129349e-01] [-3.51009760e-01 7.85494746e-02 5.09129349e-01] [ 5.09129349e-01 3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 7.85494746e-02] [-7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 -5.09129349e-01 3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 -3.51009760e-01] [ 3.51009760e-01 -7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 -5.09129349e-01] [-3.51009760e-01 7.85494746e-02 5.09129349e-01] [ 4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [-6.26977452e-01 4.51584086e-01 3.43056275e-02] [-3.43056275e-02 6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [ 3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [-6.26977452e-01 4.51584086e-01 3.43056275e-02] [-3.43056275e-02 6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [ 3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [-6.26977452e-01 4.51584086e-01 3.43056275e-02] [-3.43056275e-02 6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [ 3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [-6.26977452e-01 4.51584086e-01 3.43056275e-02] [-3.43056275e-02 6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [ 3.43056275e-02 -6.26977452e-01 4.51584086e-01] [-4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 4.51584086e-01 3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [ 3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 4.51584086e-01] [-3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 4.51584086e-01 3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [ 3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 4.51584086e-01] [-3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 4.51584086e-01 3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [ 3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 4.51584086e-01] [-3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 4.51584086e-01 3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [ 3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 4.51584086e-01] [-3.43056275e-02 6.26977452e-01 -4.51584086e-01]] stress = [-2.17987086e-02 -2.17987086e-02 -2.17987086e-02 0.00000000e+00 0.00000000e+00 -2.96507536e-34] energy per atom = -3.1121509984489193 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0