element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:18:14 -1331.064133 8.863937 BFGS: 1 16:18:15 -1232.109734 34.231044 BFGS: 2 16:18:17 -1353.709166 22.514503 BFGS: 3 16:18:19 -1418.927228 16.768509 BFGS: 4 16:18:21 -1454.724271 14.801917 BFGS: 5 16:18:25 -1491.630014 9.762161 BFGS: 6 16:18:28 -1514.801946 7.243386 BFGS: 7 16:18:30 -1530.060667 4.572462 BFGS: 8 16:18:32 -1541.393783 2.845731 BFGS: 9 16:18:34 -1546.918403 1.352455 BFGS: 10 16:18:37 -1548.057098 0.452857 BFGS: 11 16:18:40 -1548.113170 0.213190 BFGS: 12 16:18:43 -1548.133587 0.070178 BFGS: 13 16:18:45 -1548.141532 0.058051 BFGS: 14 16:18:46 -1548.145552 0.066128 BFGS: 15 16:18:48 -1548.150753 0.064605 BFGS: 16 16:18:49 -1548.155852 0.044239 BFGS: 17 16:18:51 -1548.158627 0.048826 BFGS: 18 16:18:52 -1548.159359 0.055362 BFGS: 19 16:18:54 -1548.159645 0.058164 BFGS: 20 16:18:56 -1548.160140 0.061094 BFGS: 21 16:18:59 -1548.161234 0.064677 BFGS: 22 16:19:01 -1548.163805 0.069337 BFGS: 23 16:19:03 -1548.168751 0.121056 BFGS: 24 16:19:04 -1548.174171 0.157636 BFGS: 25 16:19:06 -1548.180115 0.185470 BFGS: 26 16:19:09 -1548.186458 0.208107 BFGS: 27 16:19:12 -1548.193094 0.227508 BFGS: 28 16:19:15 -1548.199945 0.244847 BFGS: 29 16:19:17 -1548.206950 0.260892 BFGS: 30 16:19:19 -1548.214051 0.276213 BFGS: 31 16:19:21 -1548.221175 0.291375 BFGS: 32 16:19:23 -1548.228341 0.306294 BFGS: 33 16:19:25 -1548.235568 0.320917 BFGS: 34 16:19:26 -1548.242874 0.335199 BFGS: 35 16:19:28 -1548.250277 0.349107 BFGS: 36 16:19:29 -1548.257794 0.362611 BFGS: 37 16:19:31 -1548.265443 0.375683 BFGS: 38 16:19:33 -1548.273240 0.388301 BFGS: 39 16:19:35 -1548.281200 0.400447 BFGS: 40 16:19:36 -1548.289340 0.412105 BFGS: 41 16:19:37 -1548.297674 0.423262 BFGS: 42 16:19:39 -1548.306215 0.433909 BFGS: 43 16:19:41 -1548.314976 0.444040 BFGS: 44 16:19:42 -1548.323967 0.453652 BFGS: 45 16:19:44 -1548.333201 0.462744 BFGS: 46 16:19:45 -1548.342685 0.471319 BFGS: 47 16:19:47 -1548.352428 0.479380 BFGS: 48 16:19:49 -1548.362438 0.486936 BFGS: 49 16:19:50 -1548.372719 0.493993 BFGS: 50 16:19:51 -1548.383278 0.500562 BFGS: 51 16:19:53 -1548.394119 0.506654 BFGS: 52 16:19:54 -1548.405246 0.512281 BFGS: 53 16:19:56 -1548.416660 0.517455 BFGS: 54 16:19:59 -1548.428366 0.522190 BFGS: 55 16:20:02 -1548.440364 0.526500 BFGS: 56 16:20:05 -1548.452656 0.530398 BFGS: 57 16:20:07 -1548.465242 0.533898 BFGS: 58 16:20:09 -1548.478124 0.537015 BFGS: 59 16:20:11 -1548.491301 0.539762 BFGS: 60 16:20:14 -1548.504774 0.542153 BFGS: 61 16:20:15 -1548.518542 0.544200 BFGS: 62 16:20:17 -1548.532606 0.545918 BFGS: 63 16:20:19 -1548.546965 0.547318 BFGS: 64 16:20:20 -1548.561618 0.548414 BFGS: 65 16:20:22 -1548.576566 0.549217 BFGS: 66 16:20:23 -1548.591808 0.549738 BFGS: 67 16:20:24 -1548.607344 0.549988 BFGS: 68 16:20:26 -1548.623172 0.549979 BFGS: 69 16:20:27 -1548.639294 0.549721 BFGS: 70 16:20:29 -1548.655709 0.549223 BFGS: 71 16:20:30 -1548.672416 0.548495 BFGS: 72 16:20:31 -1548.689417 0.547547 BFGS: 73 16:20:33 -1548.706710 0.546386 BFGS: 74 16:20:34 -1548.724297 0.545021 BFGS: 75 16:20:35 -1548.742177 0.543461 BFGS: 76 16:20:36 -1548.760351 0.541713 BFGS: 77 16:20:38 -1548.778820 0.539785 BFGS: 78 16:20:39 -1548.797584 0.537683 BFGS: 79 16:20:40 -1548.816645 0.535414 BFGS: 80 16:20:42 -1548.836004 0.532985 BFGS: 81 16:20:44 -1548.855661 0.530402 BFGS: 82 16:20:46 -1548.875619 0.527671 BFGS: 83 16:20:48 -1548.895878 0.524798 BFGS: 84 16:20:50 -1548.916441 0.521788 BFGS: 85 16:20:52 -1548.937309 0.518647 BFGS: 86 16:20:53 -1548.958485 0.515379 BFGS: 87 16:20:55 -1548.979971 0.511989 BFGS: 88 16:20:57 -1549.001769 0.508482 BFGS: 89 16:20:58 -1549.023881 0.504863 BFGS: 90 16:21:00 -1549.046311 0.501135 BFGS: 91 16:21:02 -1549.069061 0.497302 BFGS: 92 16:21:06 -1549.092135 0.493370 BFGS: 93 16:21:08 -1549.115536 0.489340 BFGS: 94 16:21:10 -1549.139268 0.485217 BFGS: 95 16:21:12 -1549.163333 0.481005 BFGS: 96 16:21:14 -1549.187736 0.476706 BFGS: 97 16:21:16 -1549.212482 0.472323 BFGS: 98 16:21:18 -1549.237574 0.467860 BFGS: 99 16:21:20 -1549.263017 0.463320 BFGS: 100 16:21:22 -1549.288815 0.458705 BFGS: 101 16:21:24 -1549.314975 0.454018 BFGS: 102 16:21:26 -1549.341500 0.449262 BFGS: 103 16:21:28 -1549.368396 0.444438 BFGS: 104 16:21:30 -1549.395669 0.439549 BFGS: 105 16:21:32 -1549.423326 0.434598 BFGS: 106 16:21:34 -1549.451371 0.429586 BFGS: 107 16:21:36 -1549.479812 0.424516 BFGS: 108 16:21:38 -1549.508655 0.419389 BFGS: 109 16:21:40 -1549.537907 0.414206 BFGS: 110 16:21:42 -1549.567575 0.408971 BFGS: 111 16:21:46 -1549.597668 0.403684 BFGS: 112 16:21:48 -1549.628193 0.398346 BFGS: 113 16:21:50 -1549.659158 0.392960 BFGS: 114 16:21:52 -1549.690572 0.387526 BFGS: 115 16:21:54 -1549.722444 0.382046 BFGS: 116 16:21:56 -1549.754783 0.376520 BFGS: 117 16:21:58 -1549.787599 0.370950 BFGS: 118 16:21:59 -1549.820903 0.365337 BFGS: 119 16:22:01 -1549.854704 0.359681 BFGS: 120 16:22:03 -1549.889015 0.353983 BFGS: 121 16:22:04 -1549.923846 0.348243 BFGS: 122 16:22:06 -1549.959209 0.342463 BFGS: 123 16:22:07 -1549.995119 0.336642 BFGS: 124 16:22:08 -1550.031587 0.330781 BFGS: 125 16:22:10 -1550.068627 0.324880 BFGS: 126 16:22:11 -1550.106255 0.318938 BFGS: 127 16:22:12 -1550.144486 0.312956 BFGS: 128 16:22:13 -1550.183335 0.306934 BFGS: 129 16:22:15 -1550.222820 0.300870 BFGS: 130 16:22:16 -1550.262958 0.294764 BFGS: 131 16:22:17 -1550.303768 0.288616 BFGS: 132 16:22:18 -1550.345270 0.282425 BFGS: 133 16:22:19 -1550.387485 0.280050 BFGS: 134 16:22:21 -1550.430435 0.284187 BFGS: 135 16:22:22 -1550.474144 0.288442 BFGS: 136 16:22:23 -1550.518635 0.292821 BFGS: 137 16:22:25 -1550.563936 0.297331 BFGS: 138 16:22:26 -1550.610076 0.301977 BFGS: 139 16:22:27 -1550.657083 0.306768 BFGS: 140 16:22:29 -1550.704990 0.311710 BFGS: 141 16:22:30 -1550.753831 0.316812 BFGS: 142 16:22:32 -1550.803644 0.322083 BFGS: 143 16:22:33 -1550.854469 0.327533 BFGS: 144 16:22:35 -1550.906348 0.333174 BFGS: 145 16:22:37 -1550.959329 0.339016 BFGS: 146 16:22:40 -1551.013461 0.345073 BFGS: 147 16:22:42 -1551.068802 0.351359 BFGS: 148 16:22:44 -1551.125410 0.357890 BFGS: 149 16:22:45 -1551.183354 0.364683 BFGS: 150 16:22:48 -1551.242707 0.371758 BFGS: 151 16:22:51 -1551.303550 0.379137 BFGS: 152 16:22:55 -1551.365976 0.386842 BFGS: 153 16:22:57 -1551.430085 0.394903 BFGS: 154 16:22:59 -1551.495994 0.403349 BFGS: 155 16:23:00 -1551.563833 0.412214 BFGS: 156 16:23:02 -1551.633752 0.421540 BFGS: 157 16:23:06 -1551.705922 0.431370 BFGS: 158 16:23:09 -1551.780544 0.441756 BFGS: 159 16:23:12 -1551.857851 0.452760 BFGS: 160 16:23:14 -1551.938117 0.464449 BFGS: 161 16:23:17 -1552.021672 0.476907 BFGS: 162 16:23:20 -1552.108911 0.490228 BFGS: 163 16:23:22 -1552.200316 0.504527 BFGS: 164 16:23:24 -1552.296481 0.519938 BFGS: 165 16:23:26 -1552.398149 0.536623 BFGS: 166 16:23:28 -1552.506258 0.554775 BFGS: 167 16:23:30 -1552.622007 0.574628 BFGS: 168 16:23:33 -1552.746955 0.596463 BFGS: 169 16:23:36 -1552.883140 0.620615 BFGS: 170 16:23:41 -1553.033261 0.647487 BFGS: 171 16:23:42 -1553.200903 0.677546 BFGS: 172 16:23:45 -1553.390831 0.711327 BFGS: 173 16:23:46 -1553.609355 0.749418 BFGS: 174 16:23:48 -1553.864749 0.792446 BFGS: 175 16:23:49 -1554.167738 0.841050 BFGS: 176 16:23:51 -1554.532094 0.895881 BFGS: 177 16:23:52 -1554.975393 0.957613 BFGS: 178 16:23:55 -1555.519992 1.026965 BFGS: 179 16:23:58 -1556.194222 1.104735 BFGS: 180 16:23:59 -1557.033738 1.191811 BFGS: 181 16:24:00 -1558.082942 1.289174 BFGS: 182 16:24:01 -1559.396294 1.397874 BFGS: 183 16:24:02 -1561.039027 1.518959 BFGS: 184 16:24:04 -1563.086115 1.653279 BFGS: 185 16:24:05 -1565.616182 1.800997 BFGS: 186 16:24:06 -1568.689954 1.960277 BFGS: 187 16:24:08 -1572.273431 2.123434 BFGS: 188 16:24:09 -1575.929363 2.264295 BFGS: 189 16:24:10 -1578.509620 2.342874 BFGS: 190 16:24:11 -1580.099840 2.376843 BFGS: 191 16:24:13 -1581.200155 2.391121 BFGS: 192 16:24:14 -1582.062593 2.396718 BFGS: 193 16:24:15 -1582.794111 2.398061 BFGS: 194 16:24:16 -1583.444428 2.397124 BFGS: 195 16:24:17 -1584.039609 2.394883 BFGS: 196 16:24:18 -1584.594838 2.391862 BFGS: 197 16:24:19 -1585.119736 2.388357 BFGS: 198 16:24:20 -1585.620816 2.384541 BFGS: 199 16:24:22 -1586.102711 2.380524 BFGS: 200 16:24:23 -1586.568845 2.376372 BFGS: 201 16:24:25 -1587.021823 2.372129 BFGS: 202 16:24:26 -1587.463673 2.367823 BFGS: 203 16:24:27 -1587.896004 2.363475 BFGS: 204 16:24:29 -1588.320110 2.359096 BFGS: 205 16:24:31 -1588.737044 2.354697 BFGS: 206 16:24:32 -1589.147677 2.350283 BFGS: 207 16:24:34 -1589.552733 2.345859 BFGS: 208 16:24:37 -1589.952820 2.341429 BFGS: 209 16:24:39 -1590.348451 2.336994 BFGS: 210 16:24:43 -1590.740065 2.332556 BFGS: 211 16:24:47 -1591.128041 2.328116 BFGS: 212 16:24:50 -1591.512702 2.323676 BFGS: 213 16:24:53 -1591.894333 2.319235 BFGS: 214 16:24:56 -1592.273181 2.314794 BFGS: 215 16:25:00 -1592.649464 2.310353 BFGS: 216 16:25:02 -1593.023372 2.305912 BFGS: 217 16:25:06 -1593.395078 2.301471 BFGS: 218 16:25:09 -1593.764732 2.297031 BFGS: 219 16:25:11 -1594.132470 2.292591 BFGS: 220 16:25:12 -1594.498413 2.288150 BFGS: 221 16:25:18 -1594.862673 2.283710 BFGS: 222 16:25:23 -1595.225347 2.279268 BFGS: 223 16:25:25 -1595.586525 2.274826 BFGS: 224 16:25:27 -1595.946290 2.270383 BFGS: 225 16:25:29 -1596.304715 2.265939 BFGS: 226 16:25:30 -1596.661868 2.261492 BFGS: 227 16:25:33 -1597.017812 2.257044 BFGS: 228 16:25:35 -1597.372603 2.252594 BFGS: 229 16:25:36 -1597.726295 2.248141 BFGS: 230 16:25:40 -1598.078934 2.243686 BFGS: 231 16:25:43 -1598.430565 2.239227 BFGS: 232 16:25:45 -1598.781230 2.234766 BFGS: 233 16:25:47 -1599.130967 2.230300 BFGS: 234 16:25:48 -1599.479810 2.225831 BFGS: 235 16:25:50 -1599.827791 2.221357 BFGS: 236 16:25:51 -1600.174942 2.224586 BFGS: 237 16:25:52 -1600.521289 2.232645 BFGS: 238 16:25:53 -1600.866858 2.240435 BFGS: 239 16:25:55 -1601.211674 2.247966 BFGS: 240 16:25:57 -1601.555759 2.255243 BFGS: 241 16:25:58 -1601.899133 2.262276 BFGS: 242 16:26:00 -1602.241816 2.269072 BFGS: 243 16:26:03 -1602.583824 2.275638 BFGS: 244 16:26:06 -1602.925176 2.281979 BFGS: 245 16:26:07 -1603.265886 2.288103 BFGS: 246 16:26:09 -1603.605967 2.294016 BFGS: 247 16:26:10 -1603.945434 2.299722 BFGS: 248 16:26:12 -1604.284298 2.305228 BFGS: 249 16:26:13 -1604.622571 2.310538 BFGS: 250 16:26:14 -1604.960263 2.315657 BFGS: 251 16:26:15 -1605.297383 2.320590 BFGS: 252 16:26:16 -1605.633940 2.325341 BFGS: 253 16:26:18 -1605.969942 2.329915 BFGS: 254 16:26:19 -1606.305397 2.334314 BFGS: 255 16:26:21 -1606.640310 2.338544 BFGS: 256 16:26:22 -1606.974689 2.342608 BFGS: 257 16:26:24 -1607.308537 2.346509 BFGS: 258 16:26:25 -1607.641862 2.350250 BFGS: 259 16:26:26 -1607.974666 2.353836 BFGS: 260 16:26:27 -1608.306953 2.357268 BFGS: 261 16:26:29 -1608.638728 2.360549 BFGS: 262 16:26:30 -1608.969993 2.363683 BFGS: 263 16:26:31 -1609.300751 2.366672 BFGS: 264 16:26:33 -1609.631003 2.369519 BFGS: 265 16:26:36 -1609.960752 2.372225 BFGS: 266 16:26:39 -1610.289999 2.374794 BFGS: 267 16:26:42 -1610.618745 2.377227 BFGS: 268 16:26:45 -1610.946991 2.379527 BFGS: 269 16:26:49 -1611.274738 2.381695 BFGS: 270 16:26:52 -1611.601986 2.383734 BFGS: 271 16:26:54 -1611.928734 2.385645 BFGS: 272 16:26:57 -1612.254982 2.387431 BFGS: 273 16:27:01 -1612.580730 2.389092 BFGS: 274 16:27:03 -1612.905977 2.390631 BFGS: 275 16:27:06 -1613.230721 2.392049 BFGS: 276 16:27:07 -1613.554962 2.393348 BFGS: 277 16:27:09 -1613.878697 2.394529 BFGS: 278 16:27:10 -1614.201926 2.395593 BFGS: 279 16:27:12 -1614.524646 2.396542 BFGS: 280 16:27:13 -1614.846855 2.397377 BFGS: 281 16:27:15 -1615.168551 2.398100 BFGS: 282 16:27:17 -1615.489732 2.398711 BFGS: 283 16:27:19 -1615.810394 2.399211 BFGS: 284 16:27:21 -1616.130536 2.399603 BFGS: 285 16:27:22 -1616.450154 2.399886 BFGS: 286 16:27:23 -1616.769246 2.400062 BFGS: 287 16:27:25 -1617.087808 2.400133 BFGS: 288 16:27:28 -1617.405837 2.400098 BFGS: 289 16:27:29 -1617.723329 2.399958 BFGS: 290 16:27:31 -1618.040282 2.399716 BFGS: 291 16:27:33 -1618.356691 2.399370 BFGS: 292 16:27:34 -1618.672554 2.398924 BFGS: 293 16:27:36 -1618.987866 2.398376 BFGS: 294 16:27:37 -1619.302623 2.397728 BFGS: 295 16:27:39 -1619.616821 2.396982 BFGS: 296 16:27:41 -1619.930457 2.396136 BFGS: 297 16:27:43 -1620.243527 2.395193 BFGS: 298 16:27:46 -1620.556025 2.394153 BFGS: 299 16:27:48 -1620.867948 2.393016 BFGS: 300 16:27:50 -1621.179292 2.391784 BFGS: 301 16:27:52 -1621.490051 2.390457 BFGS: 302 16:27:53 -1621.800223 2.389035 BFGS: 303 16:27:55 -1622.109801 2.387520 BFGS: 304 16:27:57 -1622.418782 2.385911 BFGS: 305 16:28:00 -1622.727161 2.384210 BFGS: 306 16:28:02 -1623.034933 2.382416 BFGS: 307 16:28:04 -1623.342094 2.380531 BFGS: 308 16:28:05 -1623.648639 2.378555 BFGS: 309 16:28:06 -1623.954562 2.376488 BFGS: 310 16:28:08 -1624.259859 2.374332 BFGS: 311 16:28:10 -1624.564525 2.372085 BFGS: 312 16:28:12 -1624.868556 2.369750 BFGS: 313 16:28:14 -1625.171945 2.367327 BFGS: 314 16:28:16 -1625.474689 2.364815 BFGS: 315 16:28:18 -1625.776782 2.362216 BFGS: 316 16:28:20 -1626.078218 2.359530 BFGS: 317 16:28:23 -1626.378994 2.356758 BFGS: 318 16:28:25 -1626.679103 2.353899 BFGS: 319 16:28:26 -1626.978541 2.350955 BFGS: 320 16:28:29 -1627.277302 2.347925 BFGS: 321 16:28:30 -1627.575381 2.344811 BFGS: 322 16:28:32 -1627.872773 2.341612 BFGS: 323 16:28:33 -1628.169473 2.338330 BFGS: 324 16:28:35 -1628.465475 2.334964 BFGS: 325 16:28:38 -1628.760774 2.331515 BFGS: 326 16:28:40 -1629.055364 2.327983 BFGS: 327 16:28:43 -1629.349241 2.324369 BFGS: 328 16:28:46 -1629.642399 2.320674 BFGS: 329 16:28:48 -1629.934832 2.316897 BFGS: 330 16:28:50 -1630.226535 2.313038 BFGS: 331 16:28:52 -1630.517503 2.309099 BFGS: 332 16:28:54 -1630.807731 2.305079 BFGS: 333 16:28:57 -1631.097212 2.300980 BFGS: 334 16:28:59 -1631.385941 2.296800 BFGS: 335 16:29:00 -1631.673913 2.292542 BFGS: 336 16:29:02 -1631.961123 2.288205 BFGS: 337 16:29:04 -1632.247564 2.283789 BFGS: 338 16:29:06 -1632.533232 2.279296 BFGS: 339 16:29:07 -1632.818121 2.274725 BFGS: 340 16:29:09 -1633.102225 2.270076 BFGS: 341 16:29:10 -1633.385539 2.265350 BFGS: 342 16:29:12 -1633.668057 2.260548 BFGS: 343 16:29:13 -1633.949775 2.255670 BFGS: 344 16:29:14 -1634.230685 2.250715 BFGS: 345 16:29:15 -1634.510783 2.245685 BFGS: 346 16:29:15 -1634.790064 2.240580 BFGS: 347 16:29:16 -1635.068521 2.235400 BFGS: 348 16:29:18 -1635.346148 2.230145 BFGS: 349 16:29:19 -1635.622942 2.224817 BFGS: 350 16:29:20 -1635.898895 2.219414 BFGS: 351 16:29:21 -1636.174002 2.213938 BFGS: 352 16:29:23 -1636.448258 2.208389 BFGS: 353 16:29:24 -1636.721657 2.202767 BFGS: 354 16:29:25 -1636.994193 2.197072 BFGS: 355 16:29:26 -1637.265861 2.191305 BFGS: 356 16:29:28 -1637.536656 2.185466 BFGS: 357 16:29:29 -1637.806571 2.179556 BFGS: 358 16:29:30 -1638.075601 2.173575 BFGS: 359 16:29:31 -1638.343741 2.167523 BFGS: 360 16:29:32 -1638.610985 2.161400 BFGS: 361 16:29:33 -1638.877327 2.155207 BFGS: 362 16:29:35 -1639.142761 2.148945 BFGS: 363 16:29:36 -1639.407283 2.142613 BFGS: 364 16:29:37 -1639.670886 2.136212 BFGS: 365 16:29:38 -1639.933565 2.129742 BFGS: 366 16:29:40 -1640.195314 2.123203 BFGS: 367 16:29:41 -1640.456128 2.116596 BFGS: 368 16:29:42 -1640.716001 2.109922 BFGS: 369 16:29:43 -1640.974927 2.103180 BFGS: 370 16:29:44 -1641.232901 2.096370 BFGS: 371 16:29:45 -1641.489917 2.089494 BFGS: 372 16:29:46 -1641.745969 2.082551 BFGS: 373 16:29:47 -1642.001053 2.075542 BFGS: 374 16:29:49 -1642.255162 2.068467 BFGS: 375 16:29:50 -1642.508290 2.061326 BFGS: 376 16:29:52 -1642.760433 2.054120 BFGS: 377 16:29:53 -1643.011584 2.046849 BFGS: 378 16:29:54 -1643.261738 2.039513 BFGS: 379 16:29:55 -1643.510889 2.032113 BFGS: 380 16:29:56 -1643.759033 2.024648 BFGS: 381 16:29:58 -1644.006162 2.017120 BFGS: 382 16:29:59 -1644.252272 2.009528 BFGS: 383 16:30:00 -1644.497356 2.001873 BFGS: 384 16:30:01 -1644.741410 1.994156 BFGS: 385 16:30:02 -1644.984427 1.986375 BFGS: 386 16:30:04 -1645.226403 1.978533 BFGS: 387 16:30:05 -1645.467331 1.970629 BFGS: 388 16:30:06 -1645.707206 1.962663 BFGS: 389 16:30:07 -1645.946022 1.954636 BFGS: 390 16:30:08 -1646.183774 1.946547 BFGS: 391 16:30:09 -1646.420456 1.938399 BFGS: 392 16:30:11 -1646.656063 1.930189 BFGS: 393 16:30:12 -1646.890589 1.921920 BFGS: 394 16:30:13 -1647.124027 1.913590 BFGS: 395 16:30:14 -1647.356374 1.905202 BFGS: 396 16:30:16 -1647.587622 1.896754 BFGS: 397 16:30:17 -1647.817767 1.888247 BFGS: 398 16:30:18 -1648.046803 1.879681 BFGS: 399 16:30:19 -1648.274725 1.871057 BFGS: 400 16:30:20 -1648.501526 1.862375 BFGS: 401 16:30:22 -1648.727201 1.853635 BFGS: 402 16:30:23 -1648.951745 1.844837 BFGS: 403 16:30:25 -1649.175152 1.835983 BFGS: 404 16:30:26 -1649.397416 1.827071 BFGS: 405 16:30:28 -1649.618532 1.818103 BFGS: 406 16:30:29 -1649.838494 1.809079 BFGS: 407 16:30:30 -1650.057297 1.799999 BFGS: 408 16:30:32 -1650.274934 1.790864 BFGS: 409 16:30:33 -1650.491402 1.781673 BFGS: 410 16:30:34 -1650.706693 1.772426 BFGS: 411 16:30:36 -1650.920802 1.763126 BFGS: 412 16:30:37 -1651.133724 1.753770 BFGS: 413 16:30:38 -1651.345453 1.744360 BFGS: 414 16:30:40 -1651.555983 1.734895 BFGS: 415 16:30:42 -1651.765309 1.725377 BFGS: 416 16:30:43 -1651.973425 1.715806 BFGS: 417 16:30:44 -1652.180326 1.706181 BFGS: 418 16:30:45 -1652.386006 1.696503 BFGS: 419 16:30:47 -1652.590459 1.686773 BFGS: 420 16:30:48 -1652.793680 1.676991 BFGS: 421 16:30:49 -1652.995663 1.667157 BFGS: 422 16:30:50 -1653.196403 1.657271 BFGS: 423 16:30:51 -1653.395894 1.647333 BFGS: 424 16:30:52 -1653.594130 1.637344 BFGS: 425 16:30:53 -1653.791105 1.627305 BFGS: 426 16:30:54 -1653.986815 1.617214 BFGS: 427 16:30:56 -1654.181253 1.607073 BFGS: 428 16:30:57 -1654.374414 1.596882 BFGS: 429 16:30:58 -1654.566292 1.586642 BFGS: 430 16:31:00 -1654.756882 1.576351 BFGS: 431 16:31:01 -1654.946177 1.566012 BFGS: 432 16:31:03 -1655.134172 1.555623 BFGS: 433 16:31:04 -1655.320862 1.545185 BFGS: 434 16:31:05 -1655.506241 1.534699 BFGS: 435 16:31:07 -1655.690303 1.524165 BFGS: 436 16:31:08 -1655.873042 1.513583 BFGS: 437 16:31:10 -1656.054453 1.502953 BFGS: 438 16:31:11 -1656.234530 1.492275 BFGS: 439 16:31:12 -1656.413268 1.481550 BFGS: 440 16:31:14 -1656.590660 1.470779 BFGS: 441 16:31:15 -1656.766701 1.459961 BFGS: 442 16:31:16 -1656.941386 1.449096 BFGS: 443 16:31:18 -1657.114708 1.438185 BFGS: 444 16:31:19 -1657.286662 1.427229 BFGS: 445 16:31:20 -1657.457241 1.416227 BFGS: 446 16:31:22 -1657.626441 1.405179 BFGS: 447 16:31:23 -1657.794256 1.394087 BFGS: 448 16:31:24 -1657.960679 1.382949 BFGS: 449 16:31:26 -1658.125706 1.371768 BFGS: 450 16:31:27 -1658.289329 1.360541 BFGS: 451 16:31:28 -1658.451544 1.349271 BFGS: 452 16:31:30 -1658.612344 1.337957 BFGS: 453 16:31:31 -1658.771724 1.326599 BFGS: 454 16:31:32 -1658.929678 1.315198 BFGS: 455 16:31:34 -1659.086200 1.303753 BFGS: 456 16:31:35 -1659.241284 1.292266 BFGS: 457 16:31:36 -1659.394924 1.280737 BFGS: 458 16:31:38 -1659.547114 1.269165 BFGS: 459 16:31:39 -1659.697850 1.257551 BFGS: 460 16:31:40 -1659.847123 1.245896 BFGS: 461 16:31:42 -1659.994929 1.234199 BFGS: 462 16:31:43 -1660.141262 1.222460 BFGS: 463 16:31:45 -1660.286116 1.210681 BFGS: 464 16:31:47 -1660.429484 1.198861 BFGS: 465 16:31:48 -1660.571361 1.187000 BFGS: 466 16:31:51 -1660.711741 1.175099 BFGS: 467 16:31:53 -1660.850617 1.163158 BFGS: 468 16:31:55 -1660.987984 1.151177 BFGS: 469 16:31:57 -1661.123835 1.139156 BFGS: 470 16:31:59 -1661.258165 1.127096 BFGS: 471 16:32:01 -1661.390967 1.114997 BFGS: 472 16:32:03 -1661.522235 1.102859 BFGS: 473 16:32:04 -1661.651963 1.090682 BFGS: 474 16:32:05 -1661.780145 1.078467 BFGS: 475 16:32:06 -1661.906775 1.066213 BFGS: 476 16:32:07 -1662.031846 1.053922 BFGS: 477 16:32:08 -1662.155352 1.041594 BFGS: 478 16:32:09 -1662.277287 1.029228 BFGS: 479 16:32:10 -1662.397645 1.016824 BFGS: 480 16:32:11 -1662.516419 1.004384 BFGS: 481 16:32:12 -1662.633602 0.991907 BFGS: 482 16:32:14 -1662.749189 0.979394 BFGS: 483 16:32:15 -1662.863174 0.966843 BFGS: 484 16:32:16 -1662.975548 0.954257 BFGS: 485 16:32:17 -1663.086307 0.941634 BFGS: 486 16:32:18 -1663.195444 0.928976 BFGS: 487 16:32:19 -1663.302951 0.916282 BFGS: 488 16:32:20 -1663.408823 0.903554 BFGS: 489 16:32:21 -1663.513053 0.890790 BFGS: 490 16:32:22 -1663.615634 0.877992 BFGS: 491 16:32:24 -1663.716559 0.865159 BFGS: 492 16:32:25 -1663.815822 0.852291 BFGS: 493 16:32:26 -1663.913416 0.839389 BFGS: 494 16:32:27 -1664.009334 0.826454 BFGS: 495 16:32:28 -1664.103570 0.813484 BFGS: 496 16:32:29 -1664.196115 0.800480 BFGS: 497 16:32:30 -1664.286965 0.787443 BFGS: 498 16:32:31 -1664.376110 0.774373 BFGS: 499 16:32:32 -1664.463545 0.761269 BFGS: 500 16:32:33 -1664.549261 0.748133 BFGS: 501 16:32:35 -1664.633253 0.734963 BFGS: 502 16:32:36 -1664.715512 0.721761 BFGS: 503 16:32:37 -1664.796032 0.708526 BFGS: 504 16:32:39 -1664.874805 0.695259 BFGS: 505 16:32:42 -1664.951823 0.681960 BFGS: 506 16:32:43 -1665.027080 0.668628 BFGS: 507 16:32:45 -1665.100567 0.655264 BFGS: 508 16:32:47 -1665.172276 0.641868 BFGS: 509 16:32:48 -1665.242201 0.628440 BFGS: 510 16:32:50 -1665.310333 0.614980 BFGS: 511 16:32:51 -1665.376665 0.601489 BFGS: 512 16:32:53 -1665.441187 0.587965 BFGS: 513 16:32:54 -1665.503893 0.574410 BFGS: 514 16:32:56 -1665.564774 0.560823 BFGS: 515 16:32:58 -1665.623822 0.547203 BFGS: 516 16:33:01 -1665.681028 0.533552 BFGS: 517 16:33:02 -1665.736384 0.519868 BFGS: 518 16:33:04 -1665.789880 0.506152 BFGS: 519 16:33:05 -1665.841509 0.492403 BFGS: 520 16:33:07 -1665.891261 0.478622 BFGS: 521 16:33:08 -1665.939127 0.464807 BFGS: 522 16:33:10 -1665.985098 0.450958 BFGS: 523 16:33:11 -1666.029164 0.437076 BFGS: 524 16:33:12 -1666.071316 0.423159 BFGS: 525 16:33:13 -1666.111543 0.409208 BFGS: 526 16:33:15 -1666.149836 0.395220 BFGS: 527 16:33:17 -1666.186184 0.381195 BFGS: 528 16:33:18 -1666.220576 0.367132 BFGS: 529 16:33:19 -1666.253003 0.353030 BFGS: 530 16:33:21 -1666.283451 0.338887 BFGS: 531 16:33:22 -1666.311911 0.324700 BFGS: 532 16:33:23 -1666.338370 0.310469 BFGS: 533 16:33:24 -1666.362815 0.296190 BFGS: 534 16:33:25 -1666.385234 0.281859 BFGS: 535 16:33:26 -1666.405613 0.267473 BFGS: 536 16:33:27 -1666.423939 0.253025 BFGS: 537 16:33:29 -1666.440197 0.238509 BFGS: 538 16:33:30 -1666.454373 0.223913 BFGS: 539 16:33:31 -1666.466452 0.209223 BFGS: 540 16:33:32 -1666.476419 0.194416 BFGS: 541 16:33:33 -1666.484260 0.179455 BFGS: 542 16:33:35 -1666.489971 0.164271 BFGS: 543 16:33:36 -1666.493566 0.148706 BFGS: 544 16:33:37 -1666.495149 0.133920 BFGS: 545 16:33:38 -1666.495789 0.130166 BFGS: 546 16:33:40 -1666.500454 0.108397 BFGS: 547 16:33:41 -1666.506899 0.084442 BFGS: 548 16:33:42 -1666.513915 0.064365 BFGS: 549 16:33:43 -1666.518156 0.055336 BFGS: 550 16:33:44 -1666.520945 0.047611 BFGS: 551 16:33:45 -1666.522416 0.041296 BFGS: 552 16:33:45 -1666.522681 0.031301 BFGS: 553 16:33:47 -1666.522761 0.030013 BFGS: 554 16:33:48 -1666.522891 0.014950 BFGS: 555 16:33:50 -1666.522970 0.004201 BFGS: 556 16:33:51 -1666.522995 0.002436 BFGS: 557 16:33:52 -1666.523003 0.002375 BFGS: 558 16:33:53 -1666.523008 0.001573 BFGS: 559 16:33:55 -1666.523010 0.000456 BFGS: 560 16:33:56 -1666.523010 0.000106 BFGS: 561 16:33:58 -1666.523010 0.000085 BFGS: 562 16:33:59 -1666.523010 0.000044 BFGS: 563 16:34:01 -1666.523010 0.000009 BFGS: 564 16:34:02 -1666.523010 0.000002 BFGS: 565 16:34:04 -1666.523010 0.000001 BFGS: 566 16:34:05 -1666.523010 0.000000 BFGS: 567 16:34:06 -1666.523010 0.000000 BFGS: 568 16:34:07 -1666.523010 0.000000 BFGS: 569 16:34:08 -1666.523010 0.000000 Minimization converged after 569 steps. Maximum force component: 1.0750129644951433e-08 eV/Angstrom Maximum stress component: 4.24603831421036e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.64532891e-02 7.51564208e-01] [0.00000000e+00 9.43546711e-01 7.51564208e-01] [1.18350212e-34 5.64532891e-02 2.48435792e-01] [1.24780960e-34 9.43546711e-01 2.48435792e-01] [7.51564208e-01 1.00000000e+00 5.64532891e-02] [7.51564208e-01 1.00000000e+00 9.43546711e-01] [2.48435792e-01 1.00000000e+00 5.64532891e-02] [2.48435792e-01 1.00000000e+00 9.43546711e-01] [5.64532891e-02 7.51564208e-01 0.00000000e+00] [9.43546711e-01 7.51564208e-01 0.00000000e+00] [5.64532891e-02 2.48435792e-01 7.99883804e-35] [9.43546711e-01 2.48435792e-01 1.00934282e-34] [8.87222304e-35 5.56453289e-01 2.51564208e-01] [0.00000000e+00 4.43546711e-01 2.51564208e-01] [1.71827575e-34 5.56453289e-01 7.48435792e-01] [2.14598217e-34 4.43546711e-01 7.48435792e-01] [7.51564208e-01 5.00000000e-01 5.56453289e-01] [7.51564208e-01 5.00000000e-01 4.43546711e-01] [2.48435792e-01 5.00000000e-01 5.56453289e-01] [2.48435792e-01 5.00000000e-01 4.43546711e-01] [5.64532891e-02 2.51564208e-01 5.00000000e-01] [9.43546711e-01 2.51564208e-01 5.00000000e-01] [5.64532891e-02 7.48435792e-01 5.00000000e-01] [9.43546711e-01 7.48435792e-01 5.00000000e-01] [5.00000000e-01 5.64532891e-02 2.51564208e-01] [5.00000000e-01 9.43546711e-01 2.51564208e-01] [5.00000000e-01 5.64532891e-02 7.48435792e-01] [5.00000000e-01 9.43546711e-01 7.48435792e-01] [2.51564208e-01 1.00000000e+00 5.56453289e-01] [2.51564208e-01 1.00000000e+00 4.43546711e-01] [7.48435792e-01 1.00000000e+00 5.56453289e-01] [7.48435792e-01 1.00000000e+00 4.43546711e-01] [5.56453289e-01 7.51564208e-01 5.00000000e-01] [4.43546711e-01 7.51564208e-01 5.00000000e-01] [5.56453289e-01 2.48435792e-01 5.00000000e-01] [4.43546711e-01 2.48435792e-01 5.00000000e-01] [5.00000000e-01 5.56453289e-01 7.51564208e-01] [5.00000000e-01 4.43546711e-01 7.51564208e-01] [5.00000000e-01 5.56453289e-01 2.48435792e-01] [5.00000000e-01 4.43546711e-01 2.48435792e-01] [2.51564208e-01 5.00000000e-01 5.64532891e-02] [2.51564208e-01 5.00000000e-01 9.43546711e-01] [7.48435792e-01 5.00000000e-01 5.64532891e-02] [7.48435792e-01 5.00000000e-01 9.43546711e-01] [5.56453289e-01 2.51564208e-01 0.00000000e+00] [4.43546711e-01 2.51564208e-01 0.00000000e+00] [5.56453289e-01 7.48435792e-01 8.97283001e-35] [4.43546711e-01 7.48435792e-01 1.24153754e-34] [6.06489973e-01 7.68282164e-01 6.00483691e-01] [3.93510027e-01 2.31717836e-01 6.00483691e-01] [3.93510027e-01 7.68282164e-01 3.99516309e-01] [6.06489973e-01 2.31717836e-01 3.99516309e-01] [6.00483691e-01 6.06489973e-01 7.68282164e-01] [6.00483691e-01 3.93510027e-01 2.31717836e-01] [3.99516309e-01 3.93510027e-01 7.68282164e-01] [3.99516309e-01 6.06489973e-01 2.31717836e-01] [7.68282164e-01 6.00483691e-01 6.06489973e-01] [2.31717836e-01 6.00483691e-01 3.93510027e-01] [7.68282164e-01 3.99516309e-01 3.93510027e-01] [2.31717836e-01 3.99516309e-01 6.06489973e-01] [6.06489973e-01 2.68282164e-01 1.00483691e-01] [3.93510027e-01 7.31717836e-01 1.00483691e-01] [3.93510027e-01 2.68282164e-01 8.99516309e-01] [6.06489973e-01 7.31717836e-01 8.99516309e-01] [6.00483691e-01 1.06489973e-01 2.68282164e-01] [6.00483691e-01 8.93510027e-01 7.31717836e-01] [3.99516309e-01 8.93510027e-01 2.68282164e-01] [3.99516309e-01 1.06489973e-01 7.31717836e-01] [7.68282164e-01 1.00483691e-01 1.06489973e-01] [2.31717836e-01 1.00483691e-01 8.93510027e-01] [7.68282164e-01 8.99516309e-01 8.93510027e-01] [2.31717836e-01 8.99516309e-01 1.06489973e-01] [1.06489973e-01 7.68282164e-01 1.00483691e-01] [8.93510027e-01 2.31717836e-01 1.00483691e-01] [8.93510027e-01 7.68282164e-01 8.99516309e-01] [1.06489973e-01 2.31717836e-01 8.99516309e-01] [1.00483691e-01 6.06489973e-01 2.68282164e-01] [1.00483691e-01 3.93510027e-01 7.31717836e-01] [8.99516309e-01 3.93510027e-01 2.68282164e-01] [8.99516309e-01 6.06489973e-01 7.31717836e-01] [2.68282164e-01 6.00483691e-01 1.06489973e-01] [7.31717836e-01 6.00483691e-01 8.93510027e-01] [2.68282164e-01 3.99516309e-01 8.93510027e-01] [7.31717836e-01 3.99516309e-01 1.06489973e-01] [1.06489973e-01 2.68282164e-01 6.00483691e-01] [8.93510027e-01 7.31717836e-01 6.00483691e-01] [8.93510027e-01 2.68282164e-01 3.99516309e-01] [1.06489973e-01 7.31717836e-01 3.99516309e-01] [1.00483691e-01 1.06489973e-01 7.68282164e-01] [1.00483691e-01 8.93510027e-01 2.31717836e-01] [8.99516309e-01 8.93510027e-01 7.68282164e-01] [8.99516309e-01 1.06489973e-01 2.31717836e-01] [2.68282164e-01 1.00483691e-01 6.06489973e-01] [7.31717836e-01 1.00483691e-01 3.93510027e-01] [2.68282164e-01 8.99516309e-01 3.93510027e-01] [7.31717836e-01 8.99516309e-01 6.06489973e-01] [3.93510027e-01 2.31717836e-01 3.99516309e-01] [6.06489973e-01 7.68282164e-01 3.99516309e-01] [6.06489973e-01 2.31717836e-01 6.00483691e-01] [3.93510027e-01 7.68282164e-01 6.00483691e-01] [3.99516309e-01 3.93510027e-01 2.31717836e-01] [3.99516309e-01 6.06489973e-01 7.68282164e-01] [6.00483691e-01 6.06489973e-01 2.31717836e-01] [6.00483691e-01 3.93510027e-01 7.68282164e-01] [2.31717836e-01 3.99516309e-01 3.93510027e-01] [7.68282164e-01 3.99516309e-01 6.06489973e-01] [2.31717836e-01 6.00483691e-01 6.06489973e-01] [7.68282164e-01 6.00483691e-01 3.93510027e-01] [3.93510027e-01 7.31717836e-01 8.99516309e-01] [6.06489973e-01 2.68282164e-01 8.99516309e-01] [6.06489973e-01 7.31717836e-01 1.00483691e-01] [3.93510027e-01 2.68282164e-01 1.00483691e-01] [3.99516309e-01 8.93510027e-01 7.31717836e-01] [3.99516309e-01 1.06489973e-01 2.68282164e-01] [6.00483691e-01 1.06489973e-01 7.31717836e-01] [6.00483691e-01 8.93510027e-01 2.68282164e-01] [2.31717836e-01 8.99516309e-01 8.93510027e-01] [7.68282164e-01 8.99516309e-01 1.06489973e-01] [2.31717836e-01 1.00483691e-01 1.06489973e-01] [7.68282164e-01 1.00483691e-01 8.93510027e-01] [8.93510027e-01 2.31717836e-01 8.99516309e-01] [1.06489973e-01 7.68282164e-01 8.99516309e-01] [1.06489973e-01 2.31717836e-01 1.00483691e-01] [8.93510027e-01 7.68282164e-01 1.00483691e-01] [8.99516309e-01 3.93510027e-01 7.31717836e-01] [8.99516309e-01 6.06489973e-01 2.68282164e-01] [1.00483691e-01 6.06489973e-01 7.31717836e-01] [1.00483691e-01 3.93510027e-01 2.68282164e-01] [7.31717836e-01 3.99516309e-01 8.93510027e-01] [2.68282164e-01 3.99516309e-01 1.06489973e-01] [7.31717836e-01 6.00483691e-01 1.06489973e-01] [2.68282164e-01 6.00483691e-01 8.93510027e-01] [8.93510027e-01 7.31717836e-01 3.99516309e-01] [1.06489973e-01 2.68282164e-01 3.99516309e-01] [1.06489973e-01 7.31717836e-01 6.00483691e-01] [8.93510027e-01 2.68282164e-01 6.00483691e-01] [8.99516309e-01 8.93510027e-01 2.31717836e-01] [8.99516309e-01 1.06489973e-01 7.68282164e-01] [1.00483691e-01 1.06489973e-01 2.31717836e-01] [1.00483691e-01 8.93510027e-01 7.68282164e-01] [7.31717836e-01 8.99516309e-01 3.93510027e-01] [2.68282164e-01 8.99516309e-01 6.06489973e-01] [7.31717836e-01 1.00483691e-01 6.06489973e-01] [2.68282164e-01 1.00483691e-01 3.93510027e-01] [7.16237962e-01 2.96147137e-01 6.52260097e-02] [2.83762038e-01 7.03852863e-01 6.52260097e-02] [2.83762038e-01 2.96147137e-01 9.34773990e-01] [7.16237962e-01 7.03852863e-01 9.34773990e-01] [6.52260097e-02 7.16237962e-01 2.96147137e-01] [6.52260097e-02 2.83762038e-01 7.03852863e-01] [9.34773990e-01 2.83762038e-01 2.96147137e-01] [9.34773990e-01 7.16237962e-01 7.03852863e-01] [2.96147137e-01 6.52260097e-02 7.16237962e-01] [7.03852863e-01 6.52260097e-02 2.83762038e-01] [2.96147137e-01 9.34773990e-01 2.83762038e-01] [7.03852863e-01 9.34773990e-01 7.16237962e-01] [7.16237962e-01 7.96147137e-01 5.65226010e-01] [2.83762038e-01 2.03852863e-01 5.65226010e-01] [2.83762038e-01 7.96147137e-01 4.34773990e-01] [7.16237962e-01 2.03852863e-01 4.34773990e-01] [6.52260097e-02 2.16237962e-01 7.96147137e-01] [6.52260097e-02 7.83762038e-01 2.03852863e-01] [9.34773990e-01 7.83762038e-01 7.96147137e-01] [9.34773990e-01 2.16237962e-01 2.03852863e-01] [2.96147137e-01 5.65226010e-01 2.16237962e-01] [7.03852863e-01 5.65226010e-01 7.83762038e-01] [2.96147137e-01 4.34773990e-01 7.83762038e-01] [7.03852863e-01 4.34773990e-01 2.16237962e-01] [2.16237962e-01 2.96147137e-01 5.65226010e-01] [7.83762038e-01 7.03852863e-01 5.65226010e-01] [7.83762038e-01 2.96147137e-01 4.34773990e-01] [2.16237962e-01 7.03852863e-01 4.34773990e-01] [5.65226010e-01 7.16237962e-01 7.96147137e-01] [5.65226010e-01 2.83762038e-01 2.03852863e-01] [4.34773990e-01 2.83762038e-01 7.96147137e-01] [4.34773990e-01 7.16237962e-01 2.03852863e-01] [7.96147137e-01 6.52260097e-02 2.16237962e-01] [2.03852863e-01 6.52260097e-02 7.83762038e-01] [7.96147137e-01 9.34773990e-01 7.83762038e-01] [2.03852863e-01 9.34773990e-01 2.16237962e-01] [2.16237962e-01 7.96147137e-01 6.52260097e-02] [7.83762038e-01 2.03852863e-01 6.52260097e-02] [7.83762038e-01 7.96147137e-01 9.34773990e-01] [2.16237962e-01 2.03852863e-01 9.34773990e-01] [5.65226010e-01 2.16237962e-01 2.96147137e-01] [5.65226010e-01 7.83762038e-01 7.03852863e-01] [4.34773990e-01 7.83762038e-01 2.96147137e-01] [4.34773990e-01 2.16237962e-01 7.03852863e-01] [7.96147137e-01 5.65226010e-01 7.16237962e-01] [2.03852863e-01 5.65226010e-01 2.83762038e-01] [7.96147137e-01 4.34773990e-01 2.83762038e-01] [2.03852863e-01 4.34773990e-01 7.16237962e-01] [2.83762038e-01 7.03852863e-01 9.34773990e-01] [7.16237962e-01 2.96147137e-01 9.34773990e-01] [7.16237962e-01 7.03852863e-01 6.52260097e-02] [2.83762038e-01 2.96147137e-01 6.52260097e-02] [9.34773990e-01 2.83762038e-01 7.03852863e-01] [9.34773990e-01 7.16237962e-01 2.96147137e-01] [6.52260097e-02 7.16237962e-01 7.03852863e-01] [6.52260097e-02 2.83762038e-01 2.96147137e-01] [7.03852863e-01 9.34773990e-01 2.83762038e-01] [2.96147137e-01 9.34773990e-01 7.16237962e-01] [7.03852863e-01 6.52260097e-02 7.16237962e-01] [2.96147137e-01 6.52260097e-02 2.83762038e-01] [2.83762038e-01 2.03852863e-01 4.34773990e-01] [7.16237962e-01 7.96147137e-01 4.34773990e-01] [7.16237962e-01 2.03852863e-01 5.65226010e-01] [2.83762038e-01 7.96147137e-01 5.65226010e-01] [9.34773990e-01 7.83762038e-01 2.03852863e-01] [9.34773990e-01 2.16237962e-01 7.96147137e-01] [6.52260097e-02 2.16237962e-01 2.03852863e-01] [6.52260097e-02 7.83762038e-01 7.96147137e-01] [7.03852863e-01 4.34773990e-01 7.83762038e-01] [2.96147137e-01 4.34773990e-01 2.16237962e-01] [7.03852863e-01 5.65226010e-01 2.16237962e-01] [2.96147137e-01 5.65226010e-01 7.83762038e-01] [7.83762038e-01 7.03852863e-01 4.34773990e-01] [2.16237962e-01 2.96147137e-01 4.34773990e-01] [2.16237962e-01 7.03852863e-01 5.65226010e-01] [7.83762038e-01 2.96147137e-01 5.65226010e-01] [4.34773990e-01 2.83762038e-01 2.03852863e-01] [4.34773990e-01 7.16237962e-01 7.96147137e-01] [5.65226010e-01 7.16237962e-01 2.03852863e-01] [5.65226010e-01 2.83762038e-01 7.96147137e-01] [2.03852863e-01 9.34773990e-01 7.83762038e-01] [7.96147137e-01 9.34773990e-01 2.16237962e-01] [2.03852863e-01 6.52260097e-02 2.16237962e-01] [7.96147137e-01 6.52260097e-02 7.83762038e-01] [7.83762038e-01 2.03852863e-01 9.34773990e-01] [2.16237962e-01 7.96147137e-01 9.34773990e-01] [2.16237962e-01 2.03852863e-01 6.52260097e-02] [7.83762038e-01 7.96147137e-01 6.52260097e-02] [4.34773990e-01 7.83762038e-01 7.03852863e-01] [4.34773990e-01 2.16237962e-01 2.96147137e-01] [5.65226010e-01 2.16237962e-01 7.03852863e-01] [5.65226010e-01 7.83762038e-01 2.96147137e-01] [2.03852863e-01 4.34773990e-01 2.83762038e-01] [7.96147137e-01 4.34773990e-01 7.16237962e-01] [2.03852863e-01 5.65226010e-01 7.16237962e-01] [7.96147137e-01 5.65226010e-01 2.83762038e-01]] cellpar = Cell([[13.31998843763023, 2.1903795454775385e-36, 0.0], [5.7059687687691765e-37, 13.31998843763023, 0.0], [0.0, 0.0, 13.31998843763023]]) forces = [[ 2.59714416e-47 6.06276191e-10 -4.39498936e-09] [-2.59714416e-47 -6.06276191e-10 -4.39498936e-09] [ 2.59714416e-47 6.06276191e-10 4.39498936e-09] [-2.59714416e-47 -6.06276191e-10 4.39498936e-09] [-4.39498936e-09 -7.22725463e-46 6.06276191e-10] [-4.39498936e-09 -7.22725463e-46 -6.06276191e-10] [ 4.39498936e-09 7.22725463e-46 6.06276191e-10] [ 4.39498936e-09 7.22725463e-46 -6.06276191e-10] [ 6.06276191e-10 -4.39498936e-09 0.00000000e+00] [-6.06276191e-10 -4.39498936e-09 0.00000000e+00] [ 6.06276191e-10 4.39498936e-09 0.00000000e+00] [-6.06276191e-10 4.39498936e-09 0.00000000e+00] [ 2.59714416e-47 6.06276191e-10 -4.39498936e-09] [-2.59714416e-47 -6.06276191e-10 -4.39498936e-09] [ 2.59714416e-47 6.06276191e-10 4.39498936e-09] [-2.59714416e-47 -6.06276191e-10 4.39498936e-09] [-4.39498936e-09 -7.22725463e-46 6.06276191e-10] [-4.39498936e-09 -7.22725463e-46 -6.06276191e-10] [ 4.39498936e-09 7.22725463e-46 6.06276191e-10] [ 4.39498936e-09 7.22725463e-46 -6.06276191e-10] [ 6.06276191e-10 -4.39498936e-09 0.00000000e+00] [-6.06276191e-10 -4.39498936e-09 0.00000000e+00] [ 6.06276191e-10 4.39498936e-09 0.00000000e+00] [-6.06276191e-10 4.39498936e-09 0.00000000e+00] [ 2.59714416e-47 6.06276191e-10 -4.39498936e-09] [-2.59714416e-47 -6.06276191e-10 -4.39498936e-09] [ 2.59714416e-47 6.06276191e-10 4.39498936e-09] [-2.59714416e-47 -6.06276191e-10 4.39498936e-09] [-4.39498936e-09 -7.22725463e-46 6.06276191e-10] [-4.39498936e-09 -7.22725463e-46 -6.06276191e-10] [ 4.39498936e-09 7.22725463e-46 6.06276191e-10] [ 4.39498936e-09 7.22725463e-46 -6.06276191e-10] [ 6.06276191e-10 -4.39498936e-09 0.00000000e+00] [-6.06276191e-10 -4.39498936e-09 0.00000000e+00] [ 6.06276191e-10 4.39498936e-09 0.00000000e+00] [-6.06276191e-10 4.39498936e-09 0.00000000e+00] [ 2.59714416e-47 6.06276191e-10 -4.39498936e-09] [-2.59714416e-47 -6.06276191e-10 -4.39498936e-09] [ 2.59714416e-47 6.06276191e-10 4.39498936e-09] [-2.59714416e-47 -6.06276191e-10 4.39498936e-09] [-4.39498936e-09 -7.22725463e-46 6.06276191e-10] [-4.39498936e-09 -7.22725463e-46 -6.06276191e-10] [ 4.39498936e-09 7.22725463e-46 6.06276191e-10] [ 4.39498936e-09 7.22725463e-46 -6.06276191e-10] [ 6.06276191e-10 -4.39498936e-09 0.00000000e+00] [-6.06276191e-10 -4.39498936e-09 0.00000000e+00] [ 6.06276191e-10 4.39498936e-09 0.00000000e+00] [-6.06276191e-10 4.39498936e-09 0.00000000e+00] [-8.10884812e-09 2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 -2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 -2.14168406e-09 -3.10453909e-09] [ 3.10453909e-09 -8.10884812e-09 2.14168406e-09] [ 3.10453909e-09 8.10884812e-09 -2.14168406e-09] [-3.10453909e-09 8.10884812e-09 2.14168406e-09] [-3.10453909e-09 -8.10884812e-09 -2.14168406e-09] [ 2.14168406e-09 3.10453909e-09 -8.10884812e-09] [-2.14168406e-09 3.10453909e-09 8.10884812e-09] [ 2.14168406e-09 -3.10453909e-09 8.10884812e-09] [-2.14168406e-09 -3.10453909e-09 -8.10884812e-09] [-8.10884812e-09 2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 -2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 -2.14168406e-09 -3.10453909e-09] [ 3.10453909e-09 -8.10884812e-09 2.14168406e-09] [ 3.10453909e-09 8.10884812e-09 -2.14168406e-09] [-3.10453909e-09 8.10884812e-09 2.14168406e-09] [-3.10453909e-09 -8.10884812e-09 -2.14168406e-09] [ 2.14168406e-09 3.10453909e-09 -8.10884812e-09] [-2.14168406e-09 3.10453909e-09 8.10884812e-09] [ 2.14168406e-09 -3.10453909e-09 8.10884812e-09] [-2.14168406e-09 -3.10453909e-09 -8.10884812e-09] [-8.10884812e-09 2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 -2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 -2.14168406e-09 -3.10453909e-09] [ 3.10453909e-09 -8.10884812e-09 2.14168406e-09] [ 3.10453909e-09 8.10884812e-09 -2.14168406e-09] [-3.10453909e-09 8.10884812e-09 2.14168406e-09] [-3.10453909e-09 -8.10884812e-09 -2.14168406e-09] [ 2.14168406e-09 3.10453909e-09 -8.10884812e-09] [-2.14168406e-09 3.10453909e-09 8.10884812e-09] [ 2.14168406e-09 -3.10453909e-09 8.10884812e-09] [-2.14168406e-09 -3.10453909e-09 -8.10884812e-09] [-8.10884812e-09 2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 -2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 -2.14168406e-09 -3.10453909e-09] [ 3.10453909e-09 -8.10884812e-09 2.14168406e-09] [ 3.10453909e-09 8.10884812e-09 -2.14168406e-09] [-3.10453909e-09 8.10884812e-09 2.14168406e-09] [-3.10453909e-09 -8.10884812e-09 -2.14168406e-09] [ 2.14168406e-09 3.10453909e-09 -8.10884812e-09] [-2.14168406e-09 3.10453909e-09 8.10884812e-09] [ 2.14168406e-09 -3.10453909e-09 8.10884812e-09] [-2.14168406e-09 -3.10453909e-09 -8.10884812e-09] [ 8.10884812e-09 -2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 -2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 2.14168406e-09 3.10453909e-09] [-3.10453909e-09 8.10884812e-09 -2.14168406e-09] [-3.10453909e-09 -8.10884812e-09 2.14168406e-09] [ 3.10453909e-09 -8.10884812e-09 -2.14168406e-09] [ 3.10453909e-09 8.10884812e-09 2.14168406e-09] [-2.14168406e-09 -3.10453909e-09 8.10884812e-09] [ 2.14168406e-09 -3.10453909e-09 -8.10884812e-09] [-2.14168406e-09 3.10453909e-09 -8.10884812e-09] [ 2.14168406e-09 3.10453909e-09 8.10884812e-09] [ 8.10884812e-09 -2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 -2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 2.14168406e-09 3.10453909e-09] [-3.10453909e-09 8.10884812e-09 -2.14168406e-09] [-3.10453909e-09 -8.10884812e-09 2.14168406e-09] [ 3.10453909e-09 -8.10884812e-09 -2.14168406e-09] [ 3.10453909e-09 8.10884812e-09 2.14168406e-09] [-2.14168406e-09 -3.10453909e-09 8.10884812e-09] [ 2.14168406e-09 -3.10453909e-09 -8.10884812e-09] [-2.14168406e-09 3.10453909e-09 -8.10884812e-09] [ 2.14168406e-09 3.10453909e-09 8.10884812e-09] [ 8.10884812e-09 -2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 -2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 2.14168406e-09 3.10453909e-09] [-3.10453909e-09 8.10884812e-09 -2.14168406e-09] [-3.10453909e-09 -8.10884812e-09 2.14168406e-09] [ 3.10453909e-09 -8.10884812e-09 -2.14168406e-09] [ 3.10453909e-09 8.10884812e-09 2.14168406e-09] [-2.14168406e-09 -3.10453909e-09 8.10884812e-09] [ 2.14168406e-09 -3.10453909e-09 -8.10884812e-09] [-2.14168406e-09 3.10453909e-09 -8.10884812e-09] [ 2.14168406e-09 3.10453909e-09 8.10884812e-09] [ 8.10884812e-09 -2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 2.14168406e-09 -3.10453909e-09] [-8.10884812e-09 -2.14168406e-09 3.10453909e-09] [ 8.10884812e-09 2.14168406e-09 3.10453909e-09] [-3.10453909e-09 8.10884812e-09 -2.14168406e-09] [-3.10453909e-09 -8.10884812e-09 2.14168406e-09] [ 3.10453909e-09 -8.10884812e-09 -2.14168406e-09] [ 3.10453909e-09 8.10884812e-09 2.14168406e-09] [-2.14168406e-09 -3.10453909e-09 8.10884812e-09] [ 2.14168406e-09 -3.10453909e-09 -8.10884812e-09] [-2.14168406e-09 3.10453909e-09 -8.10884812e-09] [ 2.14168406e-09 3.10453909e-09 8.10884812e-09] [ 1.07501296e-08 8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 -8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 -8.74899634e-10 1.42479863e-09] [-1.42479863e-09 1.07501296e-08 8.74899634e-10] [-1.42479863e-09 -1.07501296e-08 -8.74899634e-10] [ 1.42479863e-09 -1.07501296e-08 8.74899634e-10] [ 1.42479863e-09 1.07501296e-08 -8.74899634e-10] [ 8.74899634e-10 -1.42479863e-09 1.07501296e-08] [-8.74899634e-10 -1.42479863e-09 -1.07501296e-08] [ 8.74899634e-10 1.42479863e-09 -1.07501296e-08] [-8.74899634e-10 1.42479863e-09 1.07501296e-08] [ 1.07501296e-08 8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 -8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 -8.74899634e-10 1.42479863e-09] [-1.42479863e-09 1.07501296e-08 8.74899634e-10] [-1.42479863e-09 -1.07501296e-08 -8.74899634e-10] [ 1.42479863e-09 -1.07501296e-08 8.74899634e-10] [ 1.42479863e-09 1.07501296e-08 -8.74899634e-10] [ 8.74899634e-10 -1.42479863e-09 1.07501296e-08] [-8.74899634e-10 -1.42479863e-09 -1.07501296e-08] [ 8.74899634e-10 1.42479863e-09 -1.07501296e-08] [-8.74899634e-10 1.42479863e-09 1.07501296e-08] [ 1.07501296e-08 8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 -8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 -8.74899634e-10 1.42479863e-09] [-1.42479863e-09 1.07501296e-08 8.74899634e-10] [-1.42479863e-09 -1.07501296e-08 -8.74899634e-10] [ 1.42479863e-09 -1.07501296e-08 8.74899634e-10] [ 1.42479863e-09 1.07501296e-08 -8.74899634e-10] [ 8.74899634e-10 -1.42479863e-09 1.07501296e-08] [-8.74899634e-10 -1.42479863e-09 -1.07501296e-08] [ 8.74899634e-10 1.42479863e-09 -1.07501296e-08] [-8.74899634e-10 1.42479863e-09 1.07501296e-08] [ 1.07501296e-08 8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 -8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 -8.74899634e-10 1.42479863e-09] [-1.42479863e-09 1.07501296e-08 8.74899634e-10] [-1.42479863e-09 -1.07501296e-08 -8.74899634e-10] [ 1.42479863e-09 -1.07501296e-08 8.74899634e-10] [ 1.42479863e-09 1.07501296e-08 -8.74899634e-10] [ 8.74899634e-10 -1.42479863e-09 1.07501296e-08] [-8.74899634e-10 -1.42479863e-09 -1.07501296e-08] [ 8.74899634e-10 1.42479863e-09 -1.07501296e-08] [-8.74899634e-10 1.42479863e-09 1.07501296e-08] [-1.07501296e-08 -8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 -8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 8.74899634e-10 -1.42479863e-09] [ 1.42479863e-09 -1.07501296e-08 -8.74899634e-10] [ 1.42479863e-09 1.07501296e-08 8.74899634e-10] [-1.42479863e-09 1.07501296e-08 -8.74899634e-10] [-1.42479863e-09 -1.07501296e-08 8.74899634e-10] [-8.74899634e-10 1.42479863e-09 -1.07501296e-08] [ 8.74899634e-10 1.42479863e-09 1.07501296e-08] [-8.74899634e-10 -1.42479863e-09 1.07501296e-08] [ 8.74899634e-10 -1.42479863e-09 -1.07501296e-08] [-1.07501296e-08 -8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 -8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 8.74899634e-10 -1.42479863e-09] [ 1.42479863e-09 -1.07501296e-08 -8.74899634e-10] [ 1.42479863e-09 1.07501296e-08 8.74899634e-10] [-1.42479863e-09 1.07501296e-08 -8.74899634e-10] [-1.42479863e-09 -1.07501296e-08 8.74899634e-10] [-8.74899634e-10 1.42479863e-09 -1.07501296e-08] [ 8.74899634e-10 1.42479863e-09 1.07501296e-08] [-8.74899634e-10 -1.42479863e-09 1.07501296e-08] [ 8.74899634e-10 -1.42479863e-09 -1.07501296e-08] [-1.07501296e-08 -8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 -8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 8.74899634e-10 -1.42479863e-09] [ 1.42479863e-09 -1.07501296e-08 -8.74899634e-10] [ 1.42479863e-09 1.07501296e-08 8.74899634e-10] [-1.42479863e-09 1.07501296e-08 -8.74899634e-10] [-1.42479863e-09 -1.07501296e-08 8.74899634e-10] [-8.74899634e-10 1.42479863e-09 -1.07501296e-08] [ 8.74899634e-10 1.42479863e-09 1.07501296e-08] [-8.74899634e-10 -1.42479863e-09 1.07501296e-08] [ 8.74899634e-10 -1.42479863e-09 -1.07501296e-08] [-1.07501296e-08 -8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 8.74899634e-10 1.42479863e-09] [ 1.07501296e-08 -8.74899634e-10 -1.42479863e-09] [-1.07501296e-08 8.74899634e-10 -1.42479863e-09] [ 1.42479863e-09 -1.07501296e-08 -8.74899634e-10] [ 1.42479863e-09 1.07501296e-08 8.74899634e-10] [-1.42479863e-09 1.07501296e-08 -8.74899634e-10] [-1.42479863e-09 -1.07501296e-08 8.74899634e-10] [-8.74899634e-10 1.42479863e-09 -1.07501296e-08] [ 8.74899634e-10 1.42479863e-09 1.07501296e-08] [-8.74899634e-10 -1.42479863e-09 1.07501296e-08] [ 8.74899634e-10 -1.42479863e-09 -1.07501296e-08]] stress = [ 4.24603831e-11 4.24603831e-11 4.24603831e-11 0.00000000e+00 0.00000000e+00 -7.41039721e-34] energy per atom = -6.943845875381087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0