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 17:08:34 778.598775 12.465925 BFGS: 1 17:08:34 -138.591414 8.083557 BFGS: 2 17:08:35 -213.962011 7.122881 BFGS: 3 17:08:37 -268.726840 6.476640 BFGS: 4 17:08:38 -1255.940438 5.731232 BFGS: 5 17:08:41 -335.355972 5.633838 BFGS: 6 17:08:42 -365.585762 5.887696 BFGS: 7 17:08:44 -373.209215 7.027918 BFGS: 8 17:08:46 -376.155547 7.957545 BFGS: 9 17:08:47 -381.176744 8.281194 BFGS: 10 17:08:49 -392.826623 9.204606 BFGS: 11 17:08:51 -550.175014 8.786246 BFGS: 12 17:08:55 -902.540206 7.159651 BFGS: 13 17:08:58 -921.668437 5.439624 BFGS: 14 17:09:00 -941.439332 3.885307 BFGS: 15 17:09:01 -955.944176 2.989309 BFGS: 16 17:09:04 -964.772545 1.898145 BFGS: 17 17:09:10 -970.017259 1.217941 BFGS: 18 17:09:14 -973.065738 1.422851 BFGS: 19 17:09:18 -974.568262 1.474283 BFGS: 20 17:09:22 -976.655337 1.142117 BFGS: 21 17:09:26 -977.715524 0.975509 BFGS: 22 17:09:31 -979.332794 0.901706 BFGS: 23 17:09:37 -980.737972 0.915524 BFGS: 24 17:09:42 -982.171708 0.943233 BFGS: 25 17:09:49 -983.666471 0.972551 BFGS: 26 17:09:54 -985.223962 1.091689 BFGS: 27 17:10:00 -986.839686 1.209613 BFGS: 28 17:10:05 -988.504889 1.321488 BFGS: 29 17:10:08 -990.212826 1.428631 BFGS: 30 17:10:13 -991.957625 1.531518 BFGS: 31 17:10:15 -993.732112 1.630128 BFGS: 32 17:10:18 -995.527452 1.724103 BFGS: 33 17:10:21 -997.333148 1.812797 BFGS: 34 17:10:26 -999.137504 1.895282 BFGS: 35 17:10:33 -1000.928365 1.970308 BFGS: 36 17:10:37 -1002.694237 2.036213 BFGS: 37 17:10:43 -1004.425774 2.090780 BFGS: 38 17:10:49 -1006.117773 2.130968 BFGS: 39 17:10:56 -1007.771796 2.152457 BFGS: 40 17:11:00 -1009.399660 2.148826 BFGS: 41 17:11:03 -1011.028150 2.109931 BFGS: 42 17:11:05 -1012.705878 2.018356 BFGS: 43 17:11:07 -1014.515368 1.839795 BFGS: 44 17:11:13 -874.219635 3.259379 BFGS: 45 17:11:21 -876.104458 2.998504 BFGS: 46 17:11:26 -878.617532 2.872143 BFGS: 47 17:11:27 -882.311198 2.686841 BFGS: 48 17:11:29 -887.674141 2.284231 BFGS: 49 17:11:32 -892.332876 1.678247 BFGS: 50 17:11:33 -895.558832 1.399001 BFGS: 51 17:11:37 -898.253997 1.003570 BFGS: 52 17:11:41 -900.388439 0.569434 BFGS: 53 17:11:44 -901.746425 0.747296 BFGS: 54 17:11:49 -902.726265 0.893905 BFGS: 55 17:11:52 -896.102139 4.163475 BFGS: 56 17:11:54 -905.933812 3.705172 BFGS: 57 17:11:56 -915.137833 3.592053 BFGS: 58 17:12:00 -681.423756 4.724691 BFGS: 59 17:12:01 -690.155317 4.390007 BFGS: 60 17:12:05 -698.416809 4.035972 BFGS: 61 17:12:08 -706.128411 3.621230 BFGS: 62 17:12:11 -713.109776 3.442466 BFGS: 63 17:12:12 -719.237840 3.310358 BFGS: 64 17:12:16 -724.659391 3.098736 BFGS: 65 17:12:19 -729.967809 2.746236 BFGS: 66 17:12:21 -735.200655 2.220241 BFGS: 67 17:12:26 -739.452351 1.631545 BFGS: 68 17:12:28 -945.278089 2.426433 BFGS: 69 17:12:32 -743.108900 1.186982 BFGS: 70 17:12:36 -744.475748 1.011131 BFGS: 71 17:12:41 -948.865660 2.597863 BFGS: 72 17:12:45 -951.751359 2.411536 BFGS: 73 17:12:49 -736.579008 2.200922 BFGS: 74 17:12:51 -742.635304 1.443429 BFGS: 75 17:12:53 -945.507063 2.762321 BFGS: 76 17:12:56 -745.649466 1.002612 BFGS: 77 17:12:58 -746.768743 0.812553 BFGS: 78 17:13:00 -939.741988 2.941685 BFGS: 79 17:13:03 -949.185171 2.563089 BFGS: 80 17:13:08 -741.727958 1.583716 BFGS: 81 17:13:09 -744.960777 1.150262 BFGS: 82 17:13:10 -944.866867 2.738610 BFGS: 83 17:13:12 -746.777518 0.869286 BFGS: 84 17:13:14 -950.729812 2.476301 BFGS: 85 17:13:15 -747.052932 0.829754 BFGS: 86 17:13:16 -951.760492 2.420266 BFGS: 87 17:13:18 -747.132365 0.822790 BFGS: 88 17:13:19 -951.985215 2.406803 BFGS: 89 17:13:20 -747.201111 0.820370 BFGS: 90 17:13:23 -952.145701 2.393741 BFGS: 91 17:13:25 -952.110595 2.370115 BFGS: 92 17:13:26 -952.287618 2.391235 BFGS: 93 17:13:27 -952.337426 2.400507 BFGS: 94 17:13:29 -952.651843 2.469474 BFGS: 95 17:13:30 -952.801647 2.495764 BFGS: 96 17:13:32 -952.920240 2.498827 BFGS: 97 17:13:33 -953.002147 2.489524 BFGS: 98 17:13:34 -953.096346 2.476174 BFGS: 99 17:13:35 -953.177537 2.467204 BFGS: 100 17:13:37 -953.262096 2.459162 BFGS: 101 17:13:38 -953.387754 2.441831 BFGS: 102 17:13:40 -953.633909 2.393181 BFGS: 103 17:13:41 -746.274059 0.864580 BFGS: 104 17:13:42 -954.117062 2.313380 BFGS: 105 17:13:46 -954.376227 2.286241 BFGS: 106 17:13:48 -746.537480 1.036667 BFGS: 107 17:13:50 -955.371241 2.236673 BFGS: 108 17:13:51 -746.866040 0.828580 BFGS: 109 17:13:53 -746.900932 0.805926 BFGS: 110 17:13:55 -747.013185 0.718566 BFGS: 111 17:13:57 -954.838600 2.406103 BFGS: 112 17:13:59 -955.157681 2.356811 BFGS: 113 17:14:00 -745.945487 1.097074 BFGS: 114 17:14:01 -746.590328 0.866883 BFGS: 115 17:14:03 -954.886835 2.436419 BFGS: 116 17:14:04 -746.781460 0.794542 BFGS: 117 17:14:05 -746.866147 0.765122 BFGS: 118 17:14:07 -953.718473 2.503351 BFGS: 119 17:14:09 -746.982208 0.732648 BFGS: 120 17:14:11 -955.121208 2.363867 BFGS: 121 17:14:13 -747.004754 0.739774 BFGS: 122 17:14:13 -747.020770 0.741237 BFGS: 123 17:14:15 -950.104135 2.315456 BFGS: 124 17:14:15 -954.270907 2.341023 BFGS: 125 17:14:16 -743.937240 1.012970 BFGS: 126 17:14:17 -745.617096 0.823029 BFGS: 127 17:14:18 -951.706745 2.281637 BFGS: 128 17:14:20 -746.490038 0.809536 BFGS: 129 17:14:21 -746.894751 0.793632 BFGS: 130 17:14:22 -948.053257 2.377674 BFGS: 131 17:14:23 -954.208888 2.317448 BFGS: 132 17:14:24 -743.700237 1.016262 BFGS: 133 17:14:26 -745.329786 0.904417 BFGS: 134 17:14:27 -951.273955 2.334023 BFGS: 135 17:14:29 -746.309946 0.843051 BFGS: 136 17:14:30 -746.808349 0.804785 BFGS: 137 17:14:32 -947.802218 2.434736 BFGS: 138 17:14:33 -954.272925 2.317322 BFGS: 139 17:14:34 -743.478262 1.089521 BFGS: 140 17:14:34 -745.109607 0.955938 BFGS: 141 17:14:35 -951.133903 2.374691 BFGS: 142 17:14:36 -746.178958 0.863304 BFGS: 143 17:14:37 -746.746143 0.808507 BFGS: 144 17:14:38 -947.678250 2.480473 BFGS: 145 17:14:39 -954.328551 2.322527 BFGS: 146 17:14:39 -743.330317 1.148483 BFGS: 147 17:14:41 -744.972612 0.989306 BFGS: 148 17:14:42 -951.092280 2.406228 BFGS: 149 17:14:44 -746.098177 0.874915 BFGS: 150 17:14:45 -746.708352 0.808081 BFGS: 151 17:14:46 -947.574000 2.517796 BFGS: 152 17:14:47 -954.357217 2.329719 BFGS: 153 17:14:49 -743.249545 1.186627 BFGS: 154 17:14:50 -744.897473 1.009876 BFGS: 155 17:14:51 -951.077497 2.430615 BFGS: 156 17:14:53 -746.054200 0.880711 BFGS: 157 17:14:56 -746.688920 0.805438 BFGS: 158 17:14:58 -947.474576 2.547803 BFGS: 159 17:15:02 -954.362950 2.337234 BFGS: 160 17:15:04 -743.218805 1.209717 BFGS: 161 17:15:06 -744.863848 1.021657 BFGS: 162 17:15:07 -951.066819 2.449297 BFGS: 163 17:15:08 -746.034619 0.882840 BFGS: 164 17:15:10 -746.681787 0.801847 BFGS: 165 17:15:12 -947.378992 2.571456 BFGS: 166 17:15:15 -954.352699 2.344199 BFGS: 167 17:15:18 -743.221273 1.222334 BFGS: 168 17:15:20 -744.856230 1.027663 BFGS: 169 17:15:22 -951.053206 2.463424 BFGS: 170 17:15:23 -746.030271 0.882826 BFGS: 171 17:15:25 -746.682456 0.798072 BFGS: 172 17:15:27 -947.287433 2.589809 BFGS: 173 17:15:28 -954.331907 2.350257 BFGS: 174 17:15:29 -743.243585 1.228015 BFGS: 175 17:15:30 -744.863891 1.030039 BFGS: 176 17:15:31 -951.034788 2.473996 BFGS: 177 17:15:33 -746.035002 0.881662 BFGS: 178 17:15:35 -746.687931 0.794500 BFGS: 179 17:15:36 -947.199722 2.603936 BFGS: 180 17:15:38 -954.304317 2.355353 BFGS: 181 17:15:40 -743.276349 1.229336 BFGS: 182 17:15:41 -744.879878 1.030234 BFGS: 183 17:15:43 -951.011629 2.481874 BFGS: 184 17:15:44 -746.044878 0.879944 BFGS: 185 17:15:46 -746.696267 0.791282 BFGS: 186 17:15:46 -947.115594 2.614816 BFGS: 187 17:15:47 -954.272546 2.359584 BFGS: 188 17:15:50 -743.313506 1.228073 BFGS: 189 17:15:54 -744.899891 1.029184 BFGS: 190 17:15:58 -950.984602 2.487769 BFGS: 191 17:16:00 -746.057438 0.878012 BFGS: 192 17:16:01 -746.706191 0.788442 BFGS: 193 17:16:03 -947.034952 2.623269 BFGS: 194 17:16:04 -954.238517 2.363095 BFGS: 195 17:16:05 -743.351413 1.225395 BFGS: 196 17:16:07 -744.921360 1.027477 BFGS: 197 17:16:09 -950.954874 2.492234 BFGS: 198 17:16:10 -746.071158 0.876051 BFGS: 199 17:16:12 -746.716852 0.785950 BFGS: 200 17:16:13 -946.957891 2.629936 BFGS: 201 17:16:14 -954.203681 2.366031 BFGS: 202 17:16:16 -743.388025 1.222039 BFGS: 203 17:16:18 -744.942791 1.025471 BFGS: 204 17:16:19 -950.923636 2.495680 BFGS: 205 17:16:20 -746.085103 0.874156 BFGS: 206 17:16:21 -746.727676 0.783760 BFGS: 207 17:16:23 -946.884615 2.635298 BFGS: 208 17:16:25 -954.169117 2.368515 BFGS: 209 17:16:26 -743.422299 1.218451 BFGS: 210 17:16:27 -744.963356 1.023380 BFGS: 211 17:16:29 -950.891943 2.498404 BFGS: 212 17:16:29 -746.098706 0.872374 BFGS: 213 17:16:32 -746.738285 0.781828 BFGS: 214 17:16:34 -946.815337 2.639706 BFGS: 215 17:16:35 -954.135600 2.370644 BFGS: 216 17:16:37 -743.453795 1.214892 BFGS: 217 17:16:39 -744.982631 1.021324 BFGS: 218 17:16:41 -950.860643 2.500611 BFGS: 219 17:16:43 -746.111643 0.870724 BFGS: 220 17:16:45 -746.748438 0.780113 BFGS: 221 17:16:49 -946.750214 2.643406 BFGS: 222 17:16:51 -954.103646 2.372492 BFGS: 223 17:16:52 -743.482423 1.211499 BFGS: 224 17:16:55 -745.000437 1.019370 BFGS: 225 17:16:58 -950.830367 2.502445 BFGS: 226 17:17:00 -746.123743 0.869210 BFGS: 227 17:17:01 -746.757996 0.778584 BFGS: 228 17:17:02 -946.689309 2.646575 BFGS: 229 17:17:04 -954.073565 2.374114 BFGS: 230 17:17:05 -743.508288 1.208339 BFGS: 231 17:17:06 -745.016739 1.017548 BFGS: 232 17:17:07 -950.801542 2.504003 BFGS: 233 17:17:09 -746.134938 0.867829 BFGS: 234 17:17:10 -746.766892 0.777216 BFGS: 235 17:17:11 -946.632592 2.649335 BFGS: 236 17:17:12 -954.045507 2.375550 BFGS: 237 17:17:13 -743.531591 1.205435 BFGS: 238 17:17:16 -745.031588 1.015869 BFGS: 239 17:17:16 -950.774423 2.505351 BFGS: 240 17:17:18 -746.145223 0.866573 BFGS: 241 17:17:19 -746.775105 0.775986 BFGS: 242 17:17:20 -946.579944 2.651771 BFGS: 243 17:17:21 -954.019506 2.376831 BFGS: 244 17:17:22 -743.552576 1.202786 BFGS: 245 17:17:25 -745.045078 1.014331 BFGS: 246 17:17:26 -950.749133 2.506534 BFGS: 247 17:17:27 -746.154632 0.865432 BFGS: 248 17:17:29 -746.782650 0.774878 BFGS: 249 17:17:31 -946.531184 2.653947 BFGS: 250 17:17:33 -953.995518 2.377982 BFGS: 251 17:17:34 -743.571493 1.200378 BFGS: 252 17:17:36 -745.057325 1.012928 BFGS: 253 17:17:38 -950.725695 2.507584 BFGS: 254 17:17:40 -746.163220 0.864396 BFGS: 255 17:17:40 -746.789558 0.773876 BFGS: 256 17:17:42 -946.486082 2.655906 BFGS: 257 17:17:44 -953.973444 2.379020 BFGS: 258 17:17:48 -743.588581 1.198189 BFGS: 259 17:17:49 -745.068450 1.011648 BFGS: 260 17:17:50 -950.704067 2.508524 BFGS: 261 17:17:51 -746.171053 0.863454 BFGS: 262 17:17:51 -746.795876 0.772969 BFGS: 263 17:17:52 -946.444385 2.657682 BFGS: 264 17:17:54 -953.953158 2.379961 BFGS: 265 17:17:55 -743.604062 1.196199 BFGS: 266 17:17:56 -745.078571 1.010481 BFGS: 267 17:17:57 -950.684162 2.509372 BFGS: 268 17:17:59 -746.178201 0.862597 BFGS: 269 17:18:00 -746.801651 0.772144 BFGS: 270 17:18:02 -946.405829 2.659303 BFGS: 271 17:18:08 -953.934520 2.380817 BFGS: 272 17:18:11 -743.618132 1.194385 BFGS: 273 17:18:12 -745.087801 1.009414 BFGS: 274 17:18:13 -950.665865 2.510140 BFGS: 275 17:18:14 -746.184732 0.861815 BFGS: 276 17:18:15 -746.806934 0.771394 BFGS: 277 17:18:18 -946.370150 2.660787 BFGS: 278 17:18:19 -953.917386 2.381598 BFGS: 279 17:18:20 -743.630964 1.192727 BFGS: 280 17:18:21 -745.096238 1.008437 BFGS: 281 17:18:23 -950.649052 2.510840 BFGS: 282 17:18:24 -746.190710 0.861100 BFGS: 283 17:18:26 -746.811773 0.770708 BFGS: 284 17:18:28 -946.337093 2.662152 BFGS: 285 17:18:29 -953.901614 2.382314 BFGS: 286 17:18:30 -743.642710 1.191207 BFGS: 287 17:18:31 -745.103974 1.007539 BFGS: 288 17:18:32 -950.633596 2.511479 BFGS: 289 17:18:33 -746.196194 0.860444 BFGS: 290 17:18:34 -746.816214 0.770081 BFGS: 291 17:18:36 -946.306419 2.663412 BFGS: 292 17:18:37 -953.887073 2.382971 BFGS: 293 17:18:39 -743.653500 1.189809 BFGS: 294 17:18:40 -745.111088 1.006713 BFGS: 295 17:18:41 -950.619371 2.512064 BFGS: 296 17:18:42 -746.201239 0.859842 BFGS: 297 17:18:43 -746.820298 0.769505 BFGS: 298 17:18:45 -946.277906 2.664578 BFGS: 299 17:18:46 -953.873640 2.383577 BFGS: 300 17:18:47 -743.663446 1.188519 BFGS: 301 17:18:49 -745.117650 1.005950 BFGS: 302 17:18:51 -950.606261 2.512603 BFGS: 303 17:18:53 -746.205891 0.859287 BFGS: 304 17:18:54 -746.824063 0.768974 BFGS: 305 17:18:57 -946.251352 2.665661 BFGS: 306 17:18:59 -953.861203 2.384137 BFGS: 307 17:19:01 -743.672645 1.187324 BFGS: 308 17:19:02 -745.123722 1.005243 BFGS: 309 17:19:03 -950.594155 2.513099 BFGS: 310 17:19:04 -746.210192 0.858774 BFGS: 311 17:19:05 -746.827543 0.768485 BFGS: 312 17:19:07 -946.226571 2.666668 BFGS: 313 17:19:11 -953.849662 2.384655 BFGS: 314 17:19:12 -743.681180 1.186215 BFGS: 315 17:19:13 -745.129355 1.004586 BFGS: 316 17:19:14 -950.582954 2.513558 BFGS: 317 17:19:16 -746.214180 0.858299 BFGS: 318 17:19:17 -746.830768 0.768032 BFGS: 319 17:19:19 -946.203398 2.667608 BFGS: 320 17:19:21 -953.838928 2.385137 BFGS: 321 17:19:22 -743.689122 1.185183 BFGS: 322 17:19:25 -745.134597 1.003974 BFGS: 323 17:19:26 -950.572569 2.513984 BFGS: 324 17:19:27 -746.217888 0.857857 BFGS: 325 17:19:31 -746.833763 0.767611 BFGS: 326 17:19:33 -946.181684 2.668487 BFGS: 327 17:19:34 -953.828920 2.385586 BFGS: 328 17:19:37 -743.696534 1.184218 BFGS: 329 17:19:39 -745.139489 1.003403 BFGS: 330 17:19:40 -950.562918 2.514379 BFGS: 331 17:19:42 -746.221344 0.857445 BFGS: 332 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9864 20:27:56 -746.916177 0.772701 BFGS: 9865 20:27:57 -954.561410 2.352282 BFGS: 9866 20:27:58 -747.001751 0.756794 BFGS: 9867 20:27:59 -955.164301 2.325396 BFGS: 9868 20:27:59 -955.309543 2.318816 BFGS: 9869 20:28:00 -746.661460 0.819142 BFGS: 9870 20:28:00 -746.757219 0.801854 BFGS: 9871 20:28:01 -955.034878 2.331423 BFGS: 9872 20:28:02 -746.849123 0.785067 BFGS: 9873 20:28:03 -746.915178 0.772906 BFGS: 9874 20:28:04 -954.565986 2.351991 BFGS: 9875 20:28:05 -747.000671 0.757025 BFGS: 9876 20:28:06 -955.167857 2.325210 BFGS: 9877 20:28:07 -955.312896 2.318644 BFGS: 9878 20:28:07 -746.660817 0.819228 BFGS: 9879 20:28:08 -746.756457 0.801982 BFGS: 9880 20:28:09 -955.038617 2.331228 BFGS: 9881 20:28:10 -746.848258 0.785225 BFGS: 9882 20:28:11 -746.914239 0.773081 BFGS: 9883 20:28:12 -954.570388 2.351808 BFGS: 9884 20:28:13 -746.999647 0.757211 BFGS: 9885 20:28:14 -955.171242 2.325062 BFGS: 9886 20:28:15 -747.014994 0.754400 BFGS: 9887 20:28:16 -955.280648 2.320086 BFGS: 9888 20:28:17 -955.307389 2.318867 BFGS: 9889 20:28:17 -746.662852 0.819182 BFGS: 9890 20:28:18 -746.758417 0.801793 BFGS: 9891 20:28:19 -955.033246 2.331630 BFGS: 9892 20:28:20 -746.850131 0.784928 BFGS: 9893 20:28:21 -746.916048 0.772735 BFGS: 9894 20:28:21 -954.565202 2.352140 BFGS: 9895 20:28:22 -747.001359 0.756855 BFGS: 9896 20:28:22 -955.166107 2.325325 BFGS: 9897 20:28:23 -955.310887 2.318760 BFGS: 9898 20:28:24 -746.662157 0.819098 BFGS: 9899 20:28:25 -746.757605 0.801836 BFGS: 9900 20:28:26 -955.037114 2.331344 BFGS: 9901 20:28:26 -746.849216 0.785075 BFGS: 9902 20:28:27 -746.915063 0.772933 BFGS: 9903 20:28:28 -954.569730 2.351855 BFGS: 9904 20:28:29 -747.000292 0.757081 BFGS: 9905 20:28:30 -955.169620 2.325142 BFGS: 9906 20:28:31 -955.314198 2.318592 BFGS: 9907 20:28:31 -746.661527 0.819178 BFGS: 9908 20:28:31 -746.756857 0.801959 BFGS: 9909 20:28:32 -955.040810 2.331150 BFGS: 9910 20:28:32 -746.848364 0.785229 BFGS: 9911 20:28:33 -746.914137 0.773105 BFGS: 9912 20:28:33 -954.574086 2.351671 BFGS: 9913 20:28:34 -746.999281 0.757265 BFGS: 9914 20:28:34 -955.172965 2.324995 BFGS: 9915 20:28:34 -747.014582 0.754462 BFGS: 9916 20:28:35 -955.282021 2.320030 BFGS: 9917 20:28:36 -955.308678 2.318814 BFGS: 9918 20:28:36 -746.663570 0.819138 BFGS: 9919 20:28:37 -746.758823 0.801771 BFGS: 9920 20:28:38 -955.035430 2.331556 BFGS: 9921 20:28:38 -746.850242 0.784931 BFGS: 9922 20:28:39 -746.915951 0.772757 BFGS: 9923 20:28:39 -954.568895 2.352007 BFGS: 9924 20:28:40 -747.000997 0.756907 BFGS: 9925 20:28:41 -955.167820 2.325259 BFGS: 9926 20:28:42 -955.312138 2.318710 BFGS: 9927 20:28:43 -746.662886 0.819042 BFGS: 9928 20:28:43 -746.758022 0.801806 BFGS: 9929 20:28:43 -955.039258 2.331267 BFGS: 9930 20:28:44 -746.849339 0.785073 BFGS: 9931 20:28:44 -746.914977 0.772954 BFGS: 9932 20:28:45 -954.573381 2.351718 BFGS: 9933 20:28:45 -746.999941 0.757132 BFGS: 9934 20:28:46 -955.171297 2.325075 BFGS: 9935 20:28:46 -747.015208 0.754338 BFGS: 9936 20:28:47 -955.280166 2.320116 BFGS: 9937 20:28:47 -955.306772 2.318902 BFGS: 9938 20:28:48 -746.664872 0.818982 BFGS: 9939 20:28:48 -746.759934 0.801625 BFGS: 9940 20:28:48 -955.034031 2.331628 BFGS: 9941 20:28:49 -746.851165 0.784794 BFGS: 9942 20:28:49 -746.916740 0.772630 BFGS: 9943 20:28:49 -954.568345 2.352027 BFGS: 9944 20:28:50 -747.001609 0.756796 BFGS: 9945 20:28:50 -955.166300 2.325324 BFGS: 9946 20:28:50 -955.310362 2.318789 BFGS: 9947 20:28:50 -746.664141 0.818885 BFGS: 9948 20:28:51 -746.759086 0.801665 BFGS: 9949 20:28:51 -955.037983 2.331321 BFGS: 9950 20:28:52 -746.850219 0.784947 BFGS: 9951 20:28:52 -746.915725 0.772838 BFGS: 9952 20:28:52 -954.572957 2.351725 BFGS: 9953 20:28:52 -747.000513 0.757032 BFGS: 9954 20:28:53 -955.169898 2.325133 BFGS: 9955 20:28:53 -955.313759 2.318614 BFGS: 9956 20:28:53 -746.663478 0.818967 BFGS: 9957 20:28:53 -746.758307 0.801793 BFGS: 9958 20:28:53 -955.041762 2.331118 BFGS: 9959 20:28:54 -746.849337 0.785107 BFGS: 9960 20:28:54 -746.914771 0.773017 BFGS: 9961 20:28:54 -954.577395 2.351535 BFGS: 9962 20:28:54 -746.999475 0.757223 BFGS: 9963 20:28:55 -955.173324 2.324982 BFGS: 9964 20:28:55 -747.014697 0.754430 BFGS: 9965 20:28:56 -955.281842 2.320039 BFGS: 9966 20:28:56 -955.308365 2.318828 BFGS: 9967 20:28:56 -746.665482 0.818942 BFGS: 9968 20:28:57 -746.760236 0.801618 BFGS: 9969 20:28:58 -955.036514 2.331525 BFGS: 9970 20:28:59 -746.851176 0.784817 BFGS: 9971 20:29:00 -746.916545 0.772675 BFGS: 9972 20:29:00 -954.572340 2.351874 BFGS: 9973 20:29:01 -747.001153 0.756869 BFGS: 9974 20:29:01 -955.168300 2.325243 BFGS: 9975 20:29:02 -955.311899 2.318724 BFGS: 9976 20:29:02 -746.664771 0.818846 BFGS: 9977 20:29:03 -746.759407 0.801654 BFGS: 9978 20:29:03 -955.040412 2.331231 BFGS: 9979 20:29:03 -746.850248 0.784963 BFGS: 9980 20:29:04 -746.915547 0.772875 BFGS: 9981 20:29:04 -954.576893 2.351580 BFGS: 9982 20:29:05 -747.000074 0.757099 BFGS: 9983 20:29:06 -955.171845 2.325056 BFGS: 9984 20:29:07 -747.015262 0.754315 BFGS: 9985 20:29:07 -955.280174 2.320117 BFGS: 9986 20:29:08 -955.306647 2.318909 BFGS: 9987 20:29:08 -746.666722 0.818801 BFGS: 9988 20:29:09 -746.761285 0.801483 BFGS: 9989 20:29:10 -955.035304 2.331592 BFGS: 9990 20:29:11 -746.852040 0.784690 BFGS: 9991 20:29:11 -746.917275 0.772556 BFGS: 9992 20:29:11 -954.571980 2.351891 BFGS: 9993 20:29:12 -747.001707 0.756766 BFGS: 9994 20:29:12 -955.166957 2.325303 BFGS: 9995 20:29:13 -955.310298 2.318796 BFGS: 9996 20:29:13 -746.665968 0.818700 BFGS: 9997 20:29:13 -746.760415 0.801523 BFGS: 9998 20:29:14 -955.039313 2.331280 BFGS: 9999 20:29:14 -746.851072 0.784846 BFGS: 10000 20:29:14 -746.916240 0.772768 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.6269774520948954 eV/Angstrom Maximum stress component: 0.021798708555615023 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 = [[1.65408082e-33 6.57070223e-02 8.93103521e-01] [1.85752398e-34 9.34292978e-01 8.93103521e-01] [0.00000000e+00 6.57070223e-02 1.06896479e-01] [1.53597396e-33 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 1.61849868e-33] [9.34292978e-01 8.93103521e-01 0.00000000e+00] [6.57070223e-02 1.06896479e-01 0.00000000e+00] [9.34292978e-01 1.06896479e-01 0.00000000e+00] [2.87722745e-34 5.65707022e-01 3.93103521e-01] [0.00000000e+00 4.34292978e-01 3.93103521e-01] [0.00000000e+00 5.65707022e-01 6.06896479e-01] [3.34501121e-34 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 6.66154611e-34] [4.34292978e-01 3.93103521e-01 0.00000000e+00] [5.65707022e-01 6.06896479e-01 0.00000000e+00] [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] 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[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 -9.01135552e-55] energy per atom = -3.112150998449002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0