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: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_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 16:17:50 -1893.674424 8.948083 BFGS: 1 16:17:54 -1969.494408 6.973054 BFGS: 2 16:18:01 -1967.535985 3.040096 BFGS: 3 16:18:03 -1974.689368 3.048526 BFGS: 4 16:18:06 -1938.562017 9.689275 BFGS: 5 16:18:09 -1981.347516 2.909690 BFGS: 6 16:18:12 -1977.803584 6.524985 BFGS: 7 16:18:17 -1973.736284 6.745199 BFGS: 8 16:18:21 -1974.587895 5.575777 BFGS: 9 16:18:24 -1966.489407 5.324268 BFGS: 10 16:18:28 -1980.664649 3.154703 BFGS: 11 16:18:32 -1934.871347 11.687892 BFGS: 12 16:18:35 -1980.017082 4.267197 BFGS: 13 16:18:40 -1965.792031 6.026919 BFGS: 14 16:18:44 -1980.180241 4.122785 BFGS: 15 16:18:47 -1961.431515 6.055860 BFGS: 16 16:18:53 -1979.487508 4.338607 BFGS: 17 16:18:57 -1966.455046 5.638852 BFGS: 18 16:19:01 -1980.116280 4.191287 BFGS: 19 16:19:06 -1965.479308 5.475741 BFGS: 20 16:19:10 -1979.860037 4.166554 BFGS: 21 16:19:15 -1968.444747 5.128976 BFGS: 22 16:19:20 -1980.295999 4.112897 BFGS: 23 16:19:27 -1967.344848 5.162939 BFGS: 24 16:19:34 -1980.117496 4.049004 BFGS: 25 16:19:39 -1969.489126 4.847659 BFGS: 26 16:19:44 -1980.419404 4.049011 BFGS: 27 16:19:50 -1968.466489 4.981266 BFGS: 28 16:19:55 -1980.327075 3.949817 BFGS: 29 16:19:58 -1970.173932 4.662519 BFGS: 30 16:20:02 -1980.521251 3.988659 BFGS: 31 16:20:08 -1969.260416 4.860151 BFGS: 32 16:20:10 -1980.505848 3.859260 BFGS: 33 16:20:15 -1970.692249 4.529100 BFGS: 34 16:20:20 -1980.618702 3.923196 BFGS: 35 16:20:21 -1969.886055 4.773281 BFGS: 36 16:20:23 -1980.668343 3.768753 BFGS: 37 16:20:25 -1971.130654 4.427766 BFGS: 38 16:20:27 -1980.720413 3.844886 BFGS: 39 16:20:30 -1970.426063 4.708338 BFGS: 40 16:20:34 -1980.827868 3.668542 BFGS: 41 16:20:38 -1971.536862 4.350049 BFGS: 42 16:20:44 -1980.833254 3.742722 BFGS: 43 16:20:46 -1970.933457 4.659506 BFGS: 44 16:20:49 -1980.997475 3.545018 BFGS: 45 16:20:52 -1971.945087 4.295045 BFGS: 46 16:20:56 -1980.965117 3.597007 BFGS: 47 16:21:00 -1971.450770 4.624917 BFGS: 48 16:21:05 -1981.191444 3.375079 BFGS: 49 16:21:10 -1972.388154 4.271479 BFGS: 50 16:21:14 -1981.125228 3.369027 BFGS: 51 16:21:16 -1972.020102 4.605896 BFGS: 52 16:21:20 -1981.424922 3.114377 BFGS: 53 16:21:24 -1972.906233 4.306706 BFGS: 54 16:21:26 -1981.317259 2.983125 BFGS: 55 16:21:28 -1972.682752 4.602585 BFGS: 56 16:21:30 -1981.700740 2.951709 BFGS: 57 16:21:35 -1973.552187 4.453042 BFGS: 58 16:21:37 -1981.503484 2.730123 BFGS: 59 16:21:43 -1973.432563 4.561815 BFGS: 60 16:21:45 -1981.955095 3.024013 BFGS: 61 16:21:48 -1974.355576 4.632301 BFGS: 62 16:21:50 -1981.544725 2.651368 BFGS: 63 16:21:52 -1974.104247 4.174681 BFGS: 64 16:21:54 -1982.076234 3.094519 BFGS: 65 16:21:57 -1975.145836 4.223529 BFGS: 66 16:22:01 -1981.392569 2.571670 BFGS: 67 16:22:02 -1974.622188 3.383492 BFGS: 68 16:22:04 -1982.194483 3.080821 BFGS: 69 16:22:05 -1975.594917 3.735014 BFGS: 70 16:22:08 -1981.238852 2.517923 BFGS: 71 16:22:10 -1975.137623 3.375366 BFGS: 72 16:22:12 -1982.383641 2.973955 BFGS: 73 16:22:14 -1975.807949 3.761568 BFGS: 74 16:22:16 -1981.181807 2.496279 BFGS: 75 16:22:18 -1975.693605 3.473128 BFGS: 76 16:22:20 -1982.547129 2.835384 BFGS: 77 16:22:21 -1976.055412 3.721841 BFGS: 78 16:22:23 -1981.213302 2.496363 BFGS: 79 16:22:24 -1976.203899 3.474728 BFGS: 80 16:22:26 -1982.635867 2.739639 BFGS: 81 16:22:29 -1976.391516 3.634613 BFGS: 82 16:22:32 -1981.277529 2.505394 BFGS: 83 16:22:34 -1976.647078 3.429920 BFGS: 84 16:22:40 -1982.687671 2.674699 BFGS: 85 16:22:43 -1976.738703 3.532554 BFGS: 86 16:22:46 -1981.345900 2.517213 BFGS: 87 16:22:51 -1977.025879 3.373383 BFGS: 88 16:22:53 -1982.726150 2.621150 BFGS: 89 16:22:56 -1977.054419 3.433393 BFGS: 90 16:22:58 -1981.412435 2.530225 BFGS: 91 16:22:59 -1977.345350 3.318393 BFGS: 92 16:23:01 -1982.755664 2.576677 BFGS: 93 16:23:03 -1977.333688 3.341792 BFGS: 94 16:23:05 -1981.474480 2.543316 BFGS: 95 16:23:07 -1977.616004 3.268410 BFGS: 96 16:23:09 -1982.779630 2.538304 BFGS: 97 16:23:10 -1977.577560 3.259325 BFGS: 98 16:23:12 -1981.531814 2.556021 BFGS: 99 16:23:15 -1977.846866 3.223764 BFGS: 100 16:23:17 -1982.799406 2.505056 BFGS: 101 16:23:19 -1977.790623 3.185703 BFGS: 102 16:23:20 -1981.584571 2.568046 BFGS: 103 16:23:22 -1978.045625 3.183799 BFGS: 104 16:23:24 -1982.816075 2.475911 BFGS: 105 16:23:26 -1977.977326 3.120205 BFGS: 106 16:23:28 -1981.633186 2.579270 BFGS: 107 16:23:30 -1978.218231 3.147693 BFGS: 108 16:23:31 -1982.830269 2.450281 BFGS: 109 16:23:33 -1978.141823 3.061911 BFGS: 110 16:23:34 -1981.678077 2.589636 BFGS: 111 16:23:35 -1978.369375 3.115552 BFGS: 112 16:23:37 -1982.842480 2.427641 BFGS: 113 16:23:38 -1978.287568 3.009949 BFGS: 114 16:23:40 -1981.719660 2.599142 BFGS: 115 16:23:41 -1978.502699 3.103569 BFGS: 116 16:23:42 -1982.853050 2.407627 BFGS: 117 16:23:44 -1978.417445 2.963523 BFGS: 118 16:23:45 -1981.758296 2.607810 BFGS: 119 16:23:46 -1978.621065 3.093106 BFGS: 120 16:23:47 -1982.862228 2.389965 BFGS: 121 16:23:48 -1978.533805 2.921948 BFGS: 122 16:23:50 -1981.794306 2.615675 BFGS: 123 16:23:51 -1978.726713 3.084027 BFGS: 124 16:23:52 -1982.870174 2.374529 BFGS: 125 16:23:53 -1978.638562 2.884652 BFGS: 126 16:23:54 -1981.827968 2.622780 BFGS: 127 16:23:56 -1978.821324 3.076394 BFGS: 128 16:23:57 -1982.876902 2.361497 BFGS: 129 16:23:58 -1978.733238 2.851204 BFGS: 130 16:24:00 -1981.859530 2.629163 BFGS: 131 16:24:01 -1978.905538 3.071427 BFGS: 132 16:24:03 -1982.881723 2.352910 BFGS: 133 16:24:04 -1978.818783 2.821562 BFGS: 134 16:24:06 -1981.889302 2.634785 BFGS: 135 16:24:07 -1978.931452 3.065054 BFGS: 136 16:24:08 -1982.870840 2.371575 BFGS: 137 16:24:09 -1978.877548 2.803320 BFGS: 138 16:24:11 -1981.898028 2.635769 BFGS: 139 16:24:12 -1978.946508 3.060883 BFGS: 140 16:24:13 -1982.870611 2.372499 BFGS: 141 16:24:14 -1978.895229 2.800234 BFGS: 142 16:24:15 -1981.901976 2.635776 BFGS: 143 16:24:16 -1978.967540 3.055756 BFGS: 144 16:24:17 -1982.876063 2.363522 BFGS: 145 16:24:18 -1978.903978 2.800202 BFGS: 146 16:24:21 -1981.907130 2.635844 BFGS: 147 16:24:23 -1978.988548 3.050076 BFGS: 148 16:24:25 -1982.880999 2.355474 BFGS: 149 16:24:26 -1978.911788 2.801127 BFGS: 150 16:24:27 -1981.911904 2.635521 BFGS: 151 16:24:29 -1979.009770 3.049107 BFGS: 152 16:24:30 -1982.886610 2.346426 BFGS: 153 16:24:32 -1978.915718 2.805502 BFGS: 154 16:24:33 -1981.916080 2.634558 BFGS: 155 16:24:34 -1979.034409 3.064883 BFGS: 156 16:24:36 -1982.894546 2.333722 BFGS: 157 16:24:38 -1978.913258 2.818052 BFGS: 158 16:24:39 -1981.919886 2.632279 BFGS: 159 16:24:41 -1979.071762 3.099742 BFGS: 160 16:24:42 -1982.909802 2.311168 BFGS: 161 16:24:44 -1978.886824 2.869143 BFGS: 162 16:24:45 -1981.921618 2.624063 BFGS: 163 16:24:46 -1976.336646 5.703306 BFGS: 164 16:24:48 -1972.643432 7.243444 BFGS: 165 16:24:49 -1981.391357 3.336883 BFGS: 166 16:24:50 -1982.859828 2.034828 BFGS: 167 16:24:52 -1983.066956 1.143799 BFGS: 168 16:24:53 -1983.136412 0.670774 BFGS: 169 16:24:55 -1983.158510 0.403963 BFGS: 170 16:24:56 -1983.171276 0.226637 BFGS: 171 16:24:58 -1983.176794 0.161318 BFGS: 172 16:25:00 -1983.181683 0.217771 BFGS: 173 16:25:01 -1983.185858 0.237586 BFGS: 174 16:25:02 -1983.188426 0.211495 BFGS: 175 16:25:04 -1983.189847 0.249309 BFGS: 176 16:25:05 -1983.191044 0.293080 BFGS: 177 16:25:07 -1983.192534 0.330906 BFGS: 178 16:25:08 -1983.194503 0.350055 BFGS: 179 16:25:10 -1983.196901 0.337403 BFGS: 180 16:25:12 -1983.199263 0.296427 BFGS: 181 16:25:13 -1983.201877 0.245412 BFGS: 182 16:25:15 -1983.206262 0.235203 BFGS: 183 16:25:16 -1983.215602 0.300017 BFGS: 184 16:25:17 -1983.225932 0.342380 BFGS: 185 16:25:19 -1983.237384 0.371265 BFGS: 186 16:25:20 -1983.249664 0.392263 BFGS: 187 16:25:22 -1983.262545 0.408183 BFGS: 188 16:25:23 -1983.275873 0.420549 BFGS: 189 16:25:24 -1983.289543 0.430272 BFGS: 190 16:25:26 -1983.303479 0.437939 BFGS: 191 16:25:27 -1983.317624 0.443953 BFGS: 192 16:25:28 -1983.331933 0.448606 BFGS: 193 16:25:29 -1983.346371 0.452117 BFGS: 194 16:25:30 -1983.360909 0.454656 BFGS: 195 16:25:31 -1983.375519 0.456361 BFGS: 196 16:25:33 -1983.390181 0.457345 BFGS: 197 16:25:34 -1983.404875 0.457701 BFGS: 198 16:25:35 -1983.419583 0.457508 BFGS: 199 16:25:36 -1983.434292 0.456836 BFGS: 200 16:25:37 -1983.448986 0.455743 BFGS: 201 16:25:39 -1983.463654 0.454279 BFGS: 202 16:25:40 -1983.478285 0.452491 BFGS: 203 16:25:41 -1983.492869 0.450416 BFGS: 204 16:25:42 -1983.507398 0.448090 BFGS: 205 16:25:44 -1983.521863 0.445542 BFGS: 206 16:25:45 -1983.536258 0.442799 BFGS: 207 16:25:46 -1983.550575 0.439885 BFGS: 208 16:25:48 -1983.564811 0.436820 BFGS: 209 16:25:49 -1983.578959 0.433623 BFGS: 210 16:25:50 -1983.593016 0.430309 BFGS: 211 16:25:51 -1983.606976 0.426893 BFGS: 212 16:25:53 -1983.620838 0.423388 BFGS: 213 16:25:54 -1983.634596 0.419804 BFGS: 214 16:25:55 -1983.648249 0.416152 BFGS: 215 16:25:56 -1983.661794 0.412439 BFGS: 216 16:25:57 -1983.675228 0.408675 BFGS: 217 16:25:58 -1983.688549 0.404865 BFGS: 218 16:26:00 -1983.701756 0.401016 BFGS: 219 16:26:01 -1983.714847 0.397133 BFGS: 220 16:26:03 -1983.727819 0.393222 BFGS: 221 16:26:04 -1983.740673 0.389285 BFGS: 222 16:26:05 -1983.753405 0.385328 BFGS: 223 16:26:07 -1983.766015 0.381354 BFGS: 224 16:26:08 -1983.778503 0.377366 BFGS: 225 16:26:10 -1983.790866 0.373367 BFGS: 226 16:26:11 -1983.803103 0.369359 BFGS: 227 16:26:12 -1983.815215 0.365345 BFGS: 228 16:26:13 -1983.827199 0.361327 BFGS: 229 16:26:15 -1983.839055 0.357308 BFGS: 230 16:26:16 -1983.850783 0.353289 BFGS: 231 16:26:17 -1983.862380 0.349272 BFGS: 232 16:26:19 -1983.873848 0.345260 BFGS: 233 16:26:20 -1983.885184 0.341252 BFGS: 234 16:26:21 -1983.896389 0.337253 BFGS: 235 16:26:23 -1983.907462 0.333262 BFGS: 236 16:26:24 -1983.918401 0.329310 BFGS: 237 16:26:25 -1983.929206 0.329946 BFGS: 238 16:26:27 -1983.939878 0.330579 BFGS: 239 16:26:28 -1983.950414 0.331208 BFGS: 240 16:26:29 -1983.960815 0.331833 BFGS: 241 16:26:31 -1983.971080 0.332455 BFGS: 242 16:26:32 -1983.981208 0.333073 BFGS: 243 16:26:34 -1983.991198 0.333687 BFGS: 244 16:26:35 -1984.001051 0.334297 BFGS: 245 16:26:36 -1984.010766 0.334904 BFGS: 246 16:26:38 -1984.020341 0.335507 BFGS: 247 16:26:39 -1984.029778 0.336106 BFGS: 248 16:26:40 -1984.039074 0.336700 BFGS: 249 16:26:42 -1984.048230 0.337291 BFGS: 250 16:26:43 -1984.057244 0.337876 BFGS: 251 16:26:44 -1984.066117 0.338457 BFGS: 252 16:26:46 -1984.074848 0.339033 BFGS: 253 16:26:47 -1984.083437 0.339604 BFGS: 254 16:26:48 -1984.091882 0.340169 BFGS: 255 16:26:50 -1984.100184 0.340729 BFGS: 256 16:26:51 -1984.108342 0.341282 BFGS: 257 16:26:52 -1984.116356 0.341830 BFGS: 258 16:26:54 -1984.124224 0.342371 BFGS: 259 16:26:55 -1984.131947 0.342905 BFGS: 260 16:26:57 -1984.139524 0.343432 BFGS: 261 16:26:58 -1984.146955 0.343952 BFGS: 262 16:27:00 -1984.154239 0.344464 BFGS: 263 16:27:01 -1984.161376 0.344968 BFGS: 264 16:27:02 -1984.168365 0.345464 BFGS: 265 16:27:04 -1984.175206 0.345951 BFGS: 266 16:27:05 -1984.181898 0.346429 BFGS: 267 16:27:06 -1984.188442 0.346897 BFGS: 268 16:27:08 -1984.194836 0.347356 BFGS: 269 16:27:09 -1984.201080 0.347805 BFGS: 270 16:27:10 -1984.207175 0.348242 BFGS: 271 16:27:11 -1984.213119 0.348669 BFGS: 272 16:27:12 -1984.218913 0.349085 BFGS: 273 16:27:14 -1984.224555 0.349488 BFGS: 274 16:27:15 -1984.230046 0.349879 BFGS: 275 16:27:16 -1984.235386 0.350257 BFGS: 276 16:27:17 -1984.240573 0.350622 BFGS: 277 16:27:19 -1984.245609 0.350973 BFGS: 278 16:27:20 -1984.250491 0.351309 BFGS: 279 16:27:21 -1984.255222 0.351630 BFGS: 280 16:27:22 -1984.259799 0.351936 BFGS: 281 16:27:24 -1984.264224 0.352225 BFGS: 282 16:27:25 -1984.268495 0.352497 BFGS: 283 16:27:26 -1984.272614 0.352751 BFGS: 284 16:27:28 -1984.276579 0.352987 BFGS: 285 16:27:29 -1984.280390 0.353204 BFGS: 286 16:27:30 -1984.284049 0.353401 BFGS: 287 16:27:31 -1984.287554 0.353576 BFGS: 288 16:27:33 -1984.290907 0.353730 BFGS: 289 16:27:34 -1984.294106 0.353861 BFGS: 290 16:27:35 -1984.297153 0.353967 BFGS: 291 16:27:36 -1984.300048 0.354049 BFGS: 292 16:27:38 -1984.302791 0.354104 BFGS: 293 16:27:39 -1984.305382 0.354131 BFGS: 294 16:27:41 -1984.307823 0.354129 BFGS: 295 16:27:42 -1984.310114 0.354097 BFGS: 296 16:27:44 -1984.312256 0.354032 BFGS: 297 16:27:46 -1984.314250 0.353933 BFGS: 298 16:27:48 -1984.316097 0.353799 BFGS: 299 16:27:50 -1984.317799 0.353626 BFGS: 300 16:27:51 -1984.319357 0.353414 BFGS: 301 16:27:53 -1984.320774 0.353160 BFGS: 302 16:27:54 -1984.322052 0.352863 BFGS: 303 16:27:57 -1984.323194 0.352521 BFGS: 304 16:27:59 -1984.324204 0.352133 BFGS: 305 16:28:01 -1984.325085 0.351699 BFGS: 306 16:28:03 -1984.325843 0.351225 BFGS: 307 16:28:05 -1984.326483 0.350717 BFGS: 308 16:28:06 -1984.327013 0.350195 BFGS: 309 16:28:08 -1984.327440 0.349695 BFGS: 310 16:28:09 -1984.327774 0.349292 BFGS: 311 16:28:11 -1984.328022 0.349139 BFGS: 312 16:28:12 -1984.328193 0.349569 BFGS: 313 16:28:14 -1984.328269 0.350730 BFGS: 314 16:28:16 -1984.328304 0.353176 BFGS: 315 16:28:18 -1984.328319 0.355087 BFGS: 316 16:28:21 -1984.328352 0.362002 BFGS: 317 16:28:22 -1984.328368 0.366273 BFGS: 318 16:28:24 -1984.328377 0.368832 BFGS: 319 16:28:25 -1984.328379 0.368913 BFGS: 320 16:28:27 -1984.328380 0.368606 BFGS: 321 16:28:28 -1984.328380 0.368446 BFGS: 322 16:28:29 -1984.328381 0.367807 BFGS: 323 16:28:31 -1984.328382 0.367344 BFGS: 324 16:28:32 -1984.328386 0.366168 BFGS: 325 16:28:34 -1984.328396 0.364509 BFGS: 326 16:28:35 -1984.328422 0.361662 BFGS: 327 16:28:37 -1984.328488 0.357198 BFGS: 328 16:28:38 -1984.328662 0.350083 BFGS: 329 16:28:39 -1984.329118 0.339144 BFGS: 330 16:28:41 -1984.330266 0.323831 BFGS: 331 16:28:42 -1984.332519 0.308869 BFGS: 332 16:28:44 -1984.336998 0.294930 BFGS: 333 16:28:46 -1984.346287 0.316526 BFGS: 334 16:28:48 -1984.371589 0.411959 BFGS: 335 16:28:50 -1984.417832 0.572633 BFGS: 336 16:28:52 -1984.433290 0.606574 BFGS: 337 16:28:54 -1984.446335 0.624605 BFGS: 338 16:28:56 -1984.458621 0.636235 BFGS: 339 16:28:58 -1984.470564 0.644334 BFGS: 340 16:28:59 -1984.482320 0.650154 BFGS: 341 16:29:01 -1984.493961 0.654363 BFGS: 342 16:29:02 -1984.505526 0.657363 BFGS: 343 16:29:04 -1984.517035 0.659423 BFGS: 344 16:29:04 -1984.528502 0.660731 BFGS: 345 16:29:05 -1984.539934 0.661427 BFGS: 346 16:29:07 -1984.551338 0.661620 BFGS: 347 16:29:09 -1984.562716 0.661393 BFGS: 348 16:29:11 -1984.574070 0.660817 BFGS: 349 16:29:12 -1984.585402 0.659945 BFGS: 350 16:29:13 -1984.596713 0.658824 BFGS: 351 16:29:15 -1984.608002 0.657491 BFGS: 352 16:29:16 -1984.619271 0.655977 BFGS: 353 16:29:18 -1984.630520 0.654308 BFGS: 354 16:29:19 -1984.641747 0.652506 BFGS: 355 16:29:21 -1984.652954 0.650589 BFGS: 356 16:29:22 -1984.664139 0.648571 BFGS: 357 16:29:24 -1984.675304 0.646466 BFGS: 358 16:29:26 -1984.686446 0.644284 BFGS: 359 16:29:28 -1984.697567 0.642034 BFGS: 360 16:29:29 -1984.708665 0.639723 BFGS: 361 16:29:31 -1984.719740 0.637358 BFGS: 362 16:29:32 -1984.730793 0.634943 BFGS: 363 16:29:34 -1984.741821 0.632483 BFGS: 364 16:29:36 -1984.752825 0.629982 BFGS: 365 16:29:37 -1984.763805 0.627442 BFGS: 366 16:29:39 -1984.774760 0.624866 BFGS: 367 16:29:41 -1984.785689 0.622257 BFGS: 368 16:29:43 -1984.796593 0.619615 BFGS: 369 16:29:45 -1984.807469 0.616943 BFGS: 370 16:29:47 -1984.818319 0.614241 BFGS: 371 16:29:48 -1984.829141 0.611512 BFGS: 372 16:29:51 -1984.839935 0.608754 BFGS: 373 16:29:52 -1984.850700 0.605970 BFGS: 374 16:29:54 -1984.861436 0.603159 BFGS: 375 16:29:56 -1984.872142 0.600323 BFGS: 376 16:29:58 -1984.882818 0.597462 BFGS: 377 16:29:59 -1984.893463 0.594575 BFGS: 378 16:30:01 -1984.904076 0.591663 BFGS: 379 16:30:03 -1984.914658 0.588727 BFGS: 380 16:30:04 -1984.925206 0.585766 BFGS: 381 16:30:05 -1984.935722 0.582781 BFGS: 382 16:30:07 -1984.946203 0.579771 BFGS: 383 16:30:08 -1984.956650 0.576737 BFGS: 384 16:30:10 -1984.967062 0.573679 BFGS: 385 16:30:12 -1984.977438 0.570597 BFGS: 386 16:30:13 -1984.987778 0.567490 BFGS: 387 16:30:15 -1984.998081 0.564360 BFGS: 388 16:30:18 -1985.008346 0.561205 BFGS: 389 16:30:20 -1985.018573 0.558025 BFGS: 390 16:30:22 -1985.028761 0.554821 BFGS: 391 16:30:24 -1985.038910 0.551593 BFGS: 392 16:30:27 -1985.049018 0.548341 BFGS: 393 16:30:28 -1985.059085 0.545063 BFGS: 394 16:30:30 -1985.069111 0.541762 BFGS: 395 16:30:31 -1985.079095 0.538435 BFGS: 396 16:30:33 -1985.089036 0.535084 BFGS: 397 16:30:34 -1985.098933 0.531708 BFGS: 398 16:30:36 -1985.108786 0.528307 BFGS: 399 16:30:37 -1985.118594 0.524881 BFGS: 400 16:30:38 -1985.128357 0.521431 BFGS: 401 16:30:39 -1985.138073 0.517955 BFGS: 402 16:30:41 -1985.147741 0.514453 BFGS: 403 16:30:42 -1985.157363 0.510927 BFGS: 404 16:30:43 -1985.166935 0.507375 BFGS: 405 16:30:44 -1985.176459 0.503797 BFGS: 406 16:30:46 -1985.185932 0.500194 BFGS: 407 16:30:47 -1985.195355 0.496565 BFGS: 408 16:30:48 -1985.204726 0.492911 BFGS: 409 16:30:49 -1985.214045 0.489230 BFGS: 410 16:30:50 -1985.223312 0.485524 BFGS: 411 16:30:51 -1985.232524 0.481791 BFGS: 412 16:30:53 -1985.241682 0.478033 BFGS: 413 16:30:54 -1985.250785 0.474248 BFGS: 414 16:30:55 -1985.259832 0.470436 BFGS: 415 16:30:57 -1985.268822 0.466599 BFGS: 416 16:30:58 -1985.277754 0.462734 BFGS: 417 16:30:59 -1985.286628 0.458844 BFGS: 418 16:31:01 -1985.295443 0.454926 BFGS: 419 16:31:02 -1985.304198 0.450981 BFGS: 420 16:31:03 -1985.312892 0.447010 BFGS: 421 16:31:05 -1985.321525 0.443011 BFGS: 422 16:31:06 -1985.330095 0.438985 BFGS: 423 16:31:08 -1985.338601 0.434932 BFGS: 424 16:31:09 -1985.347044 0.430852 BFGS: 425 16:31:10 -1985.355422 0.426744 BFGS: 426 16:31:12 -1985.363734 0.422608 BFGS: 427 16:31:13 -1985.371979 0.418445 BFGS: 428 16:31:14 -1985.380157 0.414253 BFGS: 429 16:31:16 -1985.388267 0.410034 BFGS: 430 16:31:17 -1985.396307 0.405787 BFGS: 431 16:31:18 -1985.404277 0.401512 BFGS: 432 16:31:20 -1985.412176 0.397208 BFGS: 433 16:31:21 -1985.420004 0.392876 BFGS: 434 16:31:22 -1985.427758 0.388515 BFGS: 435 16:31:24 -1985.435439 0.384126 BFGS: 436 16:31:25 -1985.443045 0.379708 BFGS: 437 16:31:26 -1985.450576 0.375261 BFGS: 438 16:31:28 -1985.458030 0.370785 BFGS: 439 16:31:29 -1985.465407 0.366280 BFGS: 440 16:31:31 -1985.472706 0.361746 BFGS: 441 16:31:32 -1985.479926 0.357183 BFGS: 442 16:31:33 -1985.487065 0.352589 BFGS: 443 16:31:35 -1985.494123 0.347967 BFGS: 444 16:31:36 -1985.501100 0.343314 BFGS: 445 16:31:37 -1985.507993 0.338632 BFGS: 446 16:31:38 -1985.514802 0.333919 BFGS: 447 16:31:40 -1985.521526 0.329177 BFGS: 448 16:31:41 -1985.528165 0.324404 BFGS: 449 16:31:43 -1985.534716 0.319600 BFGS: 450 16:31:44 -1985.541179 0.314766 BFGS: 451 16:31:45 -1985.547553 0.309902 BFGS: 452 16:31:47 -1985.553838 0.305006 BFGS: 453 16:31:49 -1985.560031 0.300079 BFGS: 454 16:31:50 -1985.566133 0.295122 BFGS: 455 16:31:52 -1985.572141 0.290132 BFGS: 456 16:31:54 -1985.578055 0.285112 BFGS: 457 16:31:57 -1985.583875 0.280060 BFGS: 458 16:31:58 -1985.589598 0.274976 BFGS: 459 16:32:00 -1985.595223 0.269860 BFGS: 460 16:32:02 -1985.600751 0.264712 BFGS: 461 16:32:03 -1985.606179 0.259531 BFGS: 462 16:32:04 -1985.611507 0.254318 BFGS: 463 16:32:06 -1985.616733 0.249073 BFGS: 464 16:32:07 -1985.621857 0.243794 BFGS: 465 16:32:08 -1985.626877 0.238483 BFGS: 466 16:32:10 -1985.631792 0.233138 BFGS: 467 16:32:11 -1985.636601 0.227760 BFGS: 468 16:32:12 -1985.641303 0.222348 BFGS: 469 16:32:14 -1985.645898 0.216903 BFGS: 470 16:32:16 -1985.650383 0.211423 BFGS: 471 16:32:17 -1985.654757 0.205909 BFGS: 472 16:32:19 -1985.659020 0.200360 BFGS: 473 16:32:21 -1985.663170 0.194777 BFGS: 474 16:32:22 -1985.667207 0.189159 BFGS: 475 16:32:24 -1985.671129 0.183505 BFGS: 476 16:32:26 -1985.674934 0.177816 BFGS: 477 16:32:27 -1985.678622 0.172091 BFGS: 478 16:32:28 -1985.682192 0.166330 BFGS: 479 16:32:30 -1985.685642 0.160533 BFGS: 480 16:32:31 -1985.688972 0.154698 BFGS: 481 16:32:32 -1985.692179 0.148827 BFGS: 482 16:32:33 -1985.695264 0.142917 BFGS: 483 16:32:35 -1985.698223 0.136971 BFGS: 484 16:32:36 -1985.701058 0.130984 BFGS: 485 16:32:38 -1985.703765 0.124962 BFGS: 486 16:32:40 -1985.706345 0.118893 BFGS: 487 16:32:42 -1985.708795 0.112798 BFGS: 488 16:32:44 -1985.711116 0.106639 BFGS: 489 16:32:45 -1985.713303 0.100480 BFGS: 490 16:32:47 -1985.715361 0.094202 BFGS: 491 16:32:49 -1985.717280 0.088025 BFGS: 492 16:32:50 -1985.719072 0.081531 BFGS: 493 16:32:51 -1985.720713 0.075519 BFGS: 494 16:32:53 -1985.722242 0.068415 BFGS: 495 16:32:55 -1985.723587 0.063330 BFGS: 496 16:32:58 -1985.724876 0.053896 BFGS: 497 16:33:00 -1985.725883 0.052412 BFGS: 498 16:33:01 -1985.726964 0.036489 BFGS: 499 16:33:03 -1985.727678 0.037317 BFGS: 500 16:33:04 -1985.728384 0.026081 BFGS: 501 16:33:06 -1985.728876 0.022174 BFGS: 502 16:33:07 -1985.729251 0.014454 BFGS: 503 16:33:08 -1985.729470 0.008779 BFGS: 504 16:33:10 -1985.729548 0.001156 BFGS: 505 16:33:11 -1985.729548 0.001252 BFGS: 506 16:33:12 -1985.729549 0.000715 BFGS: 507 16:33:13 -1985.729549 0.000381 BFGS: 508 16:33:15 -1985.729549 0.000283 BFGS: 509 16:33:17 -1985.729549 0.000170 BFGS: 510 16:33:18 -1985.729549 0.000056 BFGS: 511 16:33:19 -1985.729549 0.000007 BFGS: 512 16:33:21 -1985.729549 0.000001 BFGS: 513 16:33:22 -1985.729549 0.000000 BFGS: 514 16:33:24 -1985.729549 0.000000 BFGS: 515 16:33:26 -1985.729549 0.000000 Minimization converged after 515 steps. Maximum force component: 4.5034171026114345e-09 eV/Angstrom Maximum stress component: 6.037670206347002e-12 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 = [[3.22428942e-33 5.19842393e-02 7.46485725e-01] [4.02169308e-34 9.48015761e-01 7.46485725e-01] [1.32856381e-35 5.19842393e-02 2.53514275e-01] [4.79275025e-34 9.48015761e-01 2.53514275e-01] [7.46485725e-01 1.00000000e+00 5.19842393e-02] [7.46485725e-01 1.00000000e+00 9.48015761e-01] [2.53514275e-01 1.00000000e+00 5.19842393e-02] [2.53514275e-01 1.00000000e+00 9.48015761e-01] [5.19842393e-02 7.46485725e-01 2.86866659e-33] [9.48015761e-01 7.46485725e-01 4.74758920e-34] [5.19842393e-02 2.53514275e-01 0.00000000e+00] [9.48015761e-01 2.53514275e-01 3.20008877e-34] [3.12963288e-33 5.51984239e-01 2.46485725e-01] [2.87361809e-34 4.48015761e-01 2.46485725e-01] [0.00000000e+00 5.51984239e-01 7.53514275e-01] [0.00000000e+00 4.48015761e-01 7.53514275e-01] [7.46485725e-01 5.00000000e-01 5.51984239e-01] [7.46485725e-01 5.00000000e-01 4.48015761e-01] [2.53514275e-01 5.00000000e-01 5.51984239e-01] [2.53514275e-01 5.00000000e-01 4.48015761e-01] [5.19842393e-02 2.46485725e-01 5.00000000e-01] [9.48015761e-01 2.46485725e-01 5.00000000e-01] [5.19842393e-02 7.53514275e-01 5.00000000e-01] [9.48015761e-01 7.53514275e-01 5.00000000e-01] [5.00000000e-01 5.19842393e-02 2.46485725e-01] [5.00000000e-01 9.48015761e-01 2.46485725e-01] [5.00000000e-01 5.19842393e-02 7.53514275e-01] [5.00000000e-01 9.48015761e-01 7.53514275e-01] [2.46485725e-01 1.00000000e+00 5.51984239e-01] [2.46485725e-01 1.00000000e+00 4.48015761e-01] [7.53514275e-01 1.00000000e+00 5.51984239e-01] [7.53514275e-01 1.00000000e+00 4.48015761e-01] [5.51984239e-01 7.46485725e-01 5.00000000e-01] [4.48015761e-01 7.46485725e-01 5.00000000e-01] [5.51984239e-01 2.53514275e-01 5.00000000e-01] [4.48015761e-01 2.53514275e-01 5.00000000e-01] [5.00000000e-01 5.51984239e-01 7.46485725e-01] [5.00000000e-01 4.48015761e-01 7.46485725e-01] [5.00000000e-01 5.51984239e-01 2.53514275e-01] [5.00000000e-01 4.48015761e-01 2.53514275e-01] [2.46485725e-01 5.00000000e-01 5.19842393e-02] [2.46485725e-01 5.00000000e-01 9.48015761e-01] [7.53514275e-01 5.00000000e-01 5.19842393e-02] [7.53514275e-01 5.00000000e-01 9.48015761e-01] [5.51984239e-01 2.46485725e-01 3.03496772e-33] [4.48015761e-01 2.46485725e-01 4.95167766e-34] [5.51984239e-01 7.53514275e-01 0.00000000e+00] [4.48015761e-01 7.53514275e-01 2.85322358e-34] [6.04110675e-01 7.79069199e-01 5.84296713e-01] [3.95889325e-01 2.20930801e-01 5.84296713e-01] [3.95889325e-01 7.79069199e-01 4.15703287e-01] [6.04110675e-01 2.20930801e-01 4.15703287e-01] [5.84296713e-01 6.04110675e-01 7.79069199e-01] [5.84296713e-01 3.95889325e-01 2.20930801e-01] [4.15703287e-01 3.95889325e-01 7.79069199e-01] [4.15703287e-01 6.04110675e-01 2.20930801e-01] [7.79069199e-01 5.84296713e-01 6.04110675e-01] [2.20930801e-01 5.84296713e-01 3.95889325e-01] [7.79069199e-01 4.15703287e-01 3.95889325e-01] [2.20930801e-01 4.15703287e-01 6.04110675e-01] [6.04110675e-01 2.79069199e-01 8.42967131e-02] [3.95889325e-01 7.20930801e-01 8.42967131e-02] [3.95889325e-01 2.79069199e-01 9.15703287e-01] [6.04110675e-01 7.20930801e-01 9.15703287e-01] [5.84296713e-01 1.04110675e-01 2.79069199e-01] [5.84296713e-01 8.95889325e-01 7.20930801e-01] [4.15703287e-01 8.95889325e-01 2.79069199e-01] [4.15703287e-01 1.04110675e-01 7.20930801e-01] [7.79069199e-01 8.42967131e-02 1.04110675e-01] [2.20930801e-01 8.42967131e-02 8.95889325e-01] [7.79069199e-01 9.15703287e-01 8.95889325e-01] [2.20930801e-01 9.15703287e-01 1.04110675e-01] [1.04110675e-01 7.79069199e-01 8.42967131e-02] [8.95889325e-01 2.20930801e-01 8.42967131e-02] [8.95889325e-01 7.79069199e-01 9.15703287e-01] [1.04110675e-01 2.20930801e-01 9.15703287e-01] [8.42967131e-02 6.04110675e-01 2.79069199e-01] [8.42967131e-02 3.95889325e-01 7.20930801e-01] [9.15703287e-01 3.95889325e-01 2.79069199e-01] [9.15703287e-01 6.04110675e-01 7.20930801e-01] [2.79069199e-01 5.84296713e-01 1.04110675e-01] [7.20930801e-01 5.84296713e-01 8.95889325e-01] [2.79069199e-01 4.15703287e-01 8.95889325e-01] [7.20930801e-01 4.15703287e-01 1.04110675e-01] [1.04110675e-01 2.79069199e-01 5.84296713e-01] [8.95889325e-01 7.20930801e-01 5.84296713e-01] [8.95889325e-01 2.79069199e-01 4.15703287e-01] [1.04110675e-01 7.20930801e-01 4.15703287e-01] [8.42967131e-02 1.04110675e-01 7.79069199e-01] [8.42967131e-02 8.95889325e-01 2.20930801e-01] [9.15703287e-01 8.95889325e-01 7.79069199e-01] [9.15703287e-01 1.04110675e-01 2.20930801e-01] [2.79069199e-01 8.42967131e-02 6.04110675e-01] [7.20930801e-01 8.42967131e-02 3.95889325e-01] [2.79069199e-01 9.15703287e-01 3.95889325e-01] [7.20930801e-01 9.15703287e-01 6.04110675e-01] [3.95889325e-01 2.20930801e-01 4.15703287e-01] 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[5.52176486e-01 3.11711367e-01 8.31744520e-01] [1.68255480e-01 9.47823514e-01 8.11711367e-01] [8.31744520e-01 9.47823514e-01 1.88288633e-01] [1.68255480e-01 5.21764862e-02 1.88288633e-01] [8.31744520e-01 5.21764862e-02 8.11711367e-01] [8.11711367e-01 1.68255480e-01 9.47823514e-01] [1.88288633e-01 8.31744520e-01 9.47823514e-01] [1.88288633e-01 1.68255480e-01 5.21764862e-02] [8.11711367e-01 8.31744520e-01 5.21764862e-02] [4.47823514e-01 8.11711367e-01 6.68255480e-01] [4.47823514e-01 1.88288633e-01 3.31744520e-01] [5.52176486e-01 1.88288633e-01 6.68255480e-01] [5.52176486e-01 8.11711367e-01 3.31744520e-01] [1.68255480e-01 4.47823514e-01 3.11711367e-01] [8.31744520e-01 4.47823514e-01 6.88288633e-01] [1.68255480e-01 5.52176486e-01 6.88288633e-01] [8.31744520e-01 5.52176486e-01 3.11711367e-01]] cellpar = Cell([[13.979864026488434, 8.116508538750425e-36, 0.0], [3.322400146128341e-36, 13.979864026488434, 0.0], [0.0, 0.0, 13.979864026488434]]) forces = [[-4.59507008e-31 -4.50341710e-09 1.90404588e-09] [ 9.19014016e-31 4.50341710e-09 1.90404588e-09] [-1.07026460e-45 -4.50341710e-09 -1.90404588e-09] [ 4.59507008e-31 4.50341710e-09 -1.90404588e-09] [ 1.90404588e-09 1.10546173e-45 -4.50341710e-09] [ 1.90404588e-09 1.10546173e-45 4.50341710e-09] [-1.90404588e-09 -1.10546173e-45 -4.50341710e-09] [-1.90404588e-09 -1.10546173e-45 4.50341710e-09] [-4.50341710e-09 1.90404588e-09 0.00000000e+00] [ 4.50341710e-09 1.90404588e-09 0.00000000e+00] [-4.50341710e-09 -1.90404588e-09 0.00000000e+00] [ 4.50341710e-09 -1.90404588e-09 0.00000000e+00] [ 2.29753504e-31 -4.50341710e-09 1.90404588e-09] [ 1.07026460e-45 4.50341710e-09 1.90404588e-09] [-1.07026460e-45 -4.50341710e-09 -1.90404588e-09] [-4.59507008e-31 4.50341710e-09 -1.90404588e-09] [ 1.90404588e-09 1.10546173e-45 -4.50341710e-09] [ 1.90404588e-09 1.10546173e-45 4.50341710e-09] [-1.90404588e-09 -1.10546173e-45 -4.50341710e-09] [-1.90404588e-09 -4.59507008e-31 4.50341710e-09] [-4.50341710e-09 1.90404588e-09 -5.16945384e-31] [ 4.50341710e-09 1.90404588e-09 9.19014016e-31] [-4.50341710e-09 -1.90404588e-09 0.00000000e+00] [ 4.50341710e-09 -1.90404588e-09 4.59507008e-31] [-1.07026460e-45 -4.50341710e-09 1.90404588e-09] [ 1.07026460e-45 4.50341710e-09 1.90404588e-09] [-1.07026460e-45 -4.50341710e-09 -1.90404588e-09] [ 1.07026460e-45 4.50341710e-09 -1.90404588e-09] [ 1.90404588e-09 1.10546173e-45 -4.50341710e-09] [ 1.90404588e-09 1.10546173e-45 4.50341710e-09] [-1.90404588e-09 -1.10546173e-45 -4.50341710e-09] [-1.90404588e-09 -1.10546173e-45 4.50341710e-09] [-4.50341710e-09 1.90404588e-09 9.19014016e-31] [ 4.50341710e-09 1.90404588e-09 9.19014016e-31] [-4.50341710e-09 -1.90404588e-09 0.00000000e+00] [ 4.50341710e-09 -1.90404588e-09 -8.04137264e-31] [-1.07026460e-45 -4.50341710e-09 1.90404588e-09] [ 1.07026460e-45 4.50341710e-09 1.90404588e-09] [-1.07026460e-45 -4.50341710e-09 -1.90404588e-09] [ 1.07026460e-45 4.50341710e-09 -1.90404588e-09] [ 1.90404588e-09 -9.19014016e-31 -4.50341710e-09] [ 1.90404588e-09 9.19014016e-31 4.50341710e-09] [-1.90404588e-09 -1.10546173e-45 -4.50341710e-09] [-1.90404588e-09 9.19014016e-31 4.50341710e-09] [-4.50341710e-09 1.90404588e-09 0.00000000e+00] [ 4.50341710e-09 1.90404588e-09 0.00000000e+00] [-4.50341710e-09 -1.90404588e-09 0.00000000e+00] [ 4.50341710e-09 -1.90404588e-09 0.00000000e+00] [-2.39261641e-09 -2.43864103e-09 -1.20405258e-09] [ 2.39261641e-09 2.43864103e-09 -1.20405258e-09] [ 2.39261641e-09 -2.43864103e-09 1.20405258e-09] [-2.39261641e-09 2.43864103e-09 1.20405258e-09] [-1.20405258e-09 -2.39261641e-09 -2.43864103e-09] [-1.20405258e-09 2.39261641e-09 2.43864103e-09] [ 1.20405258e-09 2.39261641e-09 -2.43864103e-09] [ 1.20405258e-09 -2.39261641e-09 2.43864103e-09] [-2.43864103e-09 -1.20405258e-09 -2.39261641e-09] [ 2.43864103e-09 -1.20405258e-09 2.39261641e-09] [-2.43864103e-09 1.20405258e-09 2.39261641e-09] [ 2.43864103e-09 1.20405258e-09 -2.39261641e-09] [-2.39261641e-09 -2.43864103e-09 -1.20405258e-09] [ 2.39261641e-09 2.43864103e-09 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-2.39261641e-09 2.43864103e-09] [-1.20405258e-09 2.39261641e-09 -2.43864103e-09] [ 2.43864103e-09 1.20405258e-09 2.39261641e-09] [-2.43864103e-09 1.20405258e-09 -2.39261641e-09] [ 2.43864103e-09 -1.20405258e-09 -2.39261641e-09] [-2.43864103e-09 -1.20405258e-09 2.39261641e-09] [ 2.39261641e-09 2.43864103e-09 1.20405258e-09] [-2.39261641e-09 -2.43864103e-09 1.20405258e-09] [-2.39261641e-09 2.43864103e-09 -1.20405258e-09] [ 2.39261641e-09 -2.43864103e-09 -1.20405258e-09] [ 1.20405258e-09 2.39261641e-09 2.43864103e-09] [ 1.20405258e-09 -2.39261641e-09 -2.43864103e-09] [-1.20405258e-09 -2.39261641e-09 2.43864103e-09] [-1.20405258e-09 2.39261641e-09 -2.43864103e-09] [ 2.43864103e-09 1.20405258e-09 2.39261641e-09] [-2.43864103e-09 1.20405258e-09 -2.39261641e-09] [ 2.43864103e-09 -1.20405258e-09 -2.39261641e-09] [-2.43864103e-09 -1.20405258e-09 2.39261641e-09] [ 2.39261641e-09 2.43864103e-09 1.20405258e-09] [-2.39261641e-09 -2.43864103e-09 1.20405258e-09] [-2.39261641e-09 2.43864103e-09 -1.20405258e-09] [ 2.39261641e-09 -2.43864103e-09 -1.20405258e-09] [ 1.20405258e-09 2.39261641e-09 2.43864103e-09] [ 1.20405258e-09 -2.39261641e-09 -2.43864103e-09] [-1.20405258e-09 -2.39261641e-09 2.43864103e-09] [-1.20405258e-09 2.39261641e-09 -2.43864103e-09] [ 2.43864103e-09 1.20405258e-09 2.39261641e-09] [-2.43864103e-09 1.20405258e-09 -2.39261641e-09] [ 2.43864103e-09 -1.20405258e-09 -2.39261641e-09] [-2.43864103e-09 -1.20405258e-09 2.39261641e-09] [ 2.39261641e-09 2.43864103e-09 1.20405258e-09] [-2.39261641e-09 -2.43864103e-09 1.20405258e-09] [-2.39261641e-09 2.43864103e-09 -1.20405258e-09] [ 2.39261641e-09 -2.43864103e-09 -1.20405258e-09] [ 1.20405258e-09 2.39261641e-09 2.43864103e-09] [ 1.20405258e-09 -2.39261641e-09 -2.43864103e-09] [-1.20405258e-09 -2.39261641e-09 2.43864103e-09] [-1.20405258e-09 2.39261641e-09 -2.43864103e-09] [ 2.43864103e-09 1.20405258e-09 2.39261641e-09] [-2.43864103e-09 1.20405258e-09 -2.39261641e-09] [ 2.43864103e-09 -1.20405258e-09 -2.39261641e-09] [-2.43864103e-09 -1.20405258e-09 2.39261641e-09] [ 1.14654240e-10 -2.98131285e-10 1.32581069e-09] [-1.14654240e-10 2.98131285e-10 1.32581069e-09] [-1.14654240e-10 -2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 2.98131285e-10 -1.32581069e-09] [ 1.32581069e-09 1.14654240e-10 -2.98131285e-10] [ 1.32581069e-09 -1.14654240e-10 2.98131285e-10] [-1.32581069e-09 -1.14654240e-10 -2.98131285e-10] [-1.32581069e-09 1.14654240e-10 2.98131285e-10] [-2.98131285e-10 1.32581069e-09 1.14654240e-10] [ 2.98131285e-10 1.32581069e-09 -1.14654240e-10] [-2.98131285e-10 -1.32581069e-09 -1.14654240e-10] [ 2.98131285e-10 -1.32581069e-09 1.14654240e-10] [ 1.14654240e-10 -2.98131285e-10 1.32581069e-09] [-1.14654240e-10 2.98131285e-10 1.32581069e-09] [-1.14654240e-10 -2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 2.98131285e-10 -1.32581069e-09] [ 1.32581069e-09 1.14654240e-10 -2.98131285e-10] [ 1.32581069e-09 -1.14654240e-10 2.98131285e-10] [-1.32581069e-09 -1.14654240e-10 -2.98131285e-10] [-1.32581069e-09 1.14654240e-10 2.98131285e-10] [-2.98131285e-10 1.32581069e-09 1.14654240e-10] [ 2.98131285e-10 1.32581069e-09 -1.14654240e-10] [-2.98131285e-10 -1.32581069e-09 -1.14654240e-10] [ 2.98131285e-10 -1.32581069e-09 1.14654240e-10] [ 1.14654240e-10 -2.98131285e-10 1.32581069e-09] [-1.14654240e-10 2.98131285e-10 1.32581069e-09] [-1.14654240e-10 -2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 2.98131285e-10 -1.32581069e-09] [ 1.32581069e-09 1.14654240e-10 -2.98131285e-10] [ 1.32581069e-09 -1.14654240e-10 2.98131285e-10] [-1.32581069e-09 -1.14654240e-10 -2.98131285e-10] [-1.32581069e-09 1.14654240e-10 2.98131285e-10] [-2.98131285e-10 1.32581069e-09 1.14654240e-10] [ 2.98131285e-10 1.32581069e-09 -1.14654240e-10] [-2.98131285e-10 -1.32581069e-09 -1.14654240e-10] [ 2.98131285e-10 -1.32581069e-09 1.14654240e-10] [ 1.14654240e-10 -2.98131285e-10 1.32581069e-09] [-1.14654240e-10 2.98131285e-10 1.32581069e-09] [-1.14654240e-10 -2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 2.98131285e-10 -1.32581069e-09] [ 1.32581069e-09 1.14654240e-10 -2.98131285e-10] [ 1.32581069e-09 -1.14654240e-10 2.98131285e-10] [-1.32581069e-09 -1.14654240e-10 -2.98131285e-10] [-1.32581069e-09 1.14654240e-10 2.98131285e-10] [-2.98131285e-10 1.32581069e-09 1.14654240e-10] [ 2.98131285e-10 1.32581069e-09 -1.14654240e-10] [-2.98131285e-10 -1.32581069e-09 -1.14654240e-10] [ 2.98131285e-10 -1.32581069e-09 1.14654240e-10] [-1.14654240e-10 2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 -2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 2.98131285e-10 1.32581069e-09] [-1.14654240e-10 -2.98131285e-10 1.32581069e-09] [-1.32581069e-09 -1.14654240e-10 2.98131285e-10] [-1.32581069e-09 1.14654240e-10 -2.98131285e-10] [ 1.32581069e-09 1.14654240e-10 2.98131285e-10] [ 1.32581069e-09 -1.14654240e-10 -2.98131285e-10] [ 2.98131285e-10 -1.32581069e-09 -1.14654240e-10] [-2.98131285e-10 -1.32581069e-09 1.14654240e-10] [ 2.98131285e-10 1.32581069e-09 1.14654240e-10] [-2.98131285e-10 1.32581069e-09 -1.14654240e-10] [-1.14654240e-10 2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 -2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 2.98131285e-10 1.32581069e-09] [-1.14654240e-10 -2.98131285e-10 1.32581069e-09] [-1.32581069e-09 -1.14654240e-10 2.98131285e-10] [-1.32581069e-09 1.14654240e-10 -2.98131285e-10] [ 1.32581069e-09 1.14654240e-10 2.98131285e-10] [ 1.32581069e-09 -1.14654240e-10 -2.98131285e-10] [ 2.98131285e-10 -1.32581069e-09 -1.14654240e-10] [-2.98131285e-10 -1.32581069e-09 1.14654240e-10] [ 2.98131285e-10 1.32581069e-09 1.14654240e-10] [-2.98131285e-10 1.32581069e-09 -1.14654240e-10] [-1.14654240e-10 2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 -2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 2.98131285e-10 1.32581069e-09] [-1.14654240e-10 -2.98131285e-10 1.32581069e-09] [-1.32581069e-09 -1.14654240e-10 2.98131285e-10] [-1.32581069e-09 1.14654240e-10 -2.98131285e-10] [ 1.32581069e-09 1.14654240e-10 2.98131285e-10] [ 1.32581069e-09 -1.14654240e-10 -2.98131285e-10] [ 2.98131285e-10 -1.32581069e-09 -1.14654240e-10] [-2.98131285e-10 -1.32581069e-09 1.14654240e-10] [ 2.98131285e-10 1.32581069e-09 1.14654240e-10] [-2.98131285e-10 1.32581069e-09 -1.14654240e-10] [-1.14654240e-10 2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 -2.98131285e-10 -1.32581069e-09] [ 1.14654240e-10 2.98131285e-10 1.32581069e-09] [-1.14654240e-10 -2.98131285e-10 1.32581069e-09] [-1.32581069e-09 -1.14654240e-10 2.98131285e-10] [-1.32581069e-09 1.14654240e-10 -2.98131285e-10] [ 1.32581069e-09 1.14654240e-10 2.98131285e-10] [ 1.32581069e-09 -1.14654240e-10 -2.98131285e-10] [ 2.98131285e-10 -1.32581069e-09 -1.14654240e-10] [-2.98131285e-10 -1.32581069e-09 1.14654240e-10] [ 2.98131285e-10 1.32581069e-09 1.14654240e-10] [-2.98131285e-10 1.32581069e-09 -1.14654240e-10]] stress = [-6.03767021e-12 -6.03767021e-12 -6.03767021e-12 0.00000000e+00 0.00000000e+00 3.36366931e-34] energy per atom = -8.099126917110764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0