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 23:36:26 -1331.064133 8.863937 BFGS: 1 23:36:26 -1232.109734 34.231044 BFGS: 2 23:36:26 -1353.709166 22.514503 BFGS: 3 23:36:26 -1418.927228 16.768509 BFGS: 4 23:36:26 -1454.724271 14.801917 BFGS: 5 23:36:27 -1491.630014 9.762161 BFGS: 6 23:36:27 -1514.801946 7.243386 BFGS: 7 23:36:27 -1530.060667 4.572462 BFGS: 8 23:36:27 -1541.393783 2.845731 BFGS: 9 23:36:27 -1546.918403 1.352455 BFGS: 10 23:36:27 -1548.057098 0.452857 BFGS: 11 23:36:27 -1548.113170 0.213190 BFGS: 12 23:36:28 -1548.133587 0.070178 BFGS: 13 23:36:28 -1548.141532 0.058051 BFGS: 14 23:36:28 -1548.145552 0.066128 BFGS: 15 23:36:28 -1548.150753 0.064605 BFGS: 16 23:36:28 -1548.155852 0.044239 BFGS: 17 23:36:28 -1548.158627 0.048826 BFGS: 18 23:36:28 -1548.159359 0.055362 BFGS: 19 23:36:29 -1548.159645 0.058164 BFGS: 20 23:36:29 -1548.160140 0.061094 BFGS: 21 23:36:29 -1548.161234 0.064677 BFGS: 22 23:36:29 -1548.163805 0.069337 BFGS: 23 23:36:29 -1548.168751 0.121056 BFGS: 24 23:36:29 -1548.174171 0.157636 BFGS: 25 23:36:30 -1548.180115 0.185470 BFGS: 26 23:36:30 -1548.186458 0.208107 BFGS: 27 23:36:30 -1548.193094 0.227508 BFGS: 28 23:36:30 -1548.199945 0.244847 BFGS: 29 23:36:30 -1548.206950 0.260892 BFGS: 30 23:36:30 -1548.214051 0.276213 BFGS: 31 23:36:31 -1548.221175 0.291375 BFGS: 32 23:36:31 -1548.228341 0.306294 BFGS: 33 23:36:31 -1548.235568 0.320917 BFGS: 34 23:36:31 -1548.242874 0.335199 BFGS: 35 23:36:31 -1548.250277 0.349107 BFGS: 36 23:36:32 -1548.257794 0.362611 BFGS: 37 23:36:32 -1548.265443 0.375683 BFGS: 38 23:36:32 -1548.273240 0.388301 BFGS: 39 23:36:32 -1548.281200 0.400447 BFGS: 40 23:36:32 -1548.289340 0.412105 BFGS: 41 23:36:32 -1548.297674 0.423262 BFGS: 42 23:36:33 -1548.306215 0.433909 BFGS: 43 23:36:33 -1548.314976 0.444040 BFGS: 44 23:36:33 -1548.323967 0.453652 BFGS: 45 23:36:33 -1548.333201 0.462744 BFGS: 46 23:36:33 -1548.342685 0.471319 BFGS: 47 23:36:33 -1548.352428 0.479380 BFGS: 48 23:36:34 -1548.362438 0.486936 BFGS: 49 23:36:34 -1548.372719 0.493993 BFGS: 50 23:36:34 -1548.383278 0.500562 BFGS: 51 23:36:34 -1548.394119 0.506654 BFGS: 52 23:36:34 -1548.405246 0.512281 BFGS: 53 23:36:34 -1548.416660 0.517455 BFGS: 54 23:36:35 -1548.428366 0.522190 BFGS: 55 23:36:35 -1548.440364 0.526500 BFGS: 56 23:36:35 -1548.452656 0.530398 BFGS: 57 23:36:35 -1548.465242 0.533898 BFGS: 58 23:36:35 -1548.478124 0.537015 BFGS: 59 23:36:36 -1548.491301 0.539762 BFGS: 60 23:36:36 -1548.504774 0.542153 BFGS: 61 23:36:36 -1548.518542 0.544200 BFGS: 62 23:36:36 -1548.532606 0.545918 BFGS: 63 23:36:36 -1548.546965 0.547318 BFGS: 64 23:36:36 -1548.561618 0.548414 BFGS: 65 23:36:37 -1548.576566 0.549217 BFGS: 66 23:36:37 -1548.591808 0.549738 BFGS: 67 23:36:37 -1548.607344 0.549988 BFGS: 68 23:36:37 -1548.623172 0.549979 BFGS: 69 23:36:37 -1548.639294 0.549721 BFGS: 70 23:36:37 -1548.655709 0.549223 BFGS: 71 23:36:38 -1548.672416 0.548495 BFGS: 72 23:36:38 -1548.689417 0.547547 BFGS: 73 23:36:38 -1548.706710 0.546386 BFGS: 74 23:36:38 -1548.724297 0.545021 BFGS: 75 23:36:38 -1548.742177 0.543461 BFGS: 76 23:36:39 -1548.760351 0.541713 BFGS: 77 23:36:39 -1548.778820 0.539785 BFGS: 78 23:36:39 -1548.797584 0.537683 BFGS: 79 23:36:39 -1548.816645 0.535414 BFGS: 80 23:36:39 -1548.836004 0.532985 BFGS: 81 23:36:39 -1548.855661 0.530402 BFGS: 82 23:36:40 -1548.875619 0.527671 BFGS: 83 23:36:40 -1548.895878 0.524798 BFGS: 84 23:36:40 -1548.916441 0.521788 BFGS: 85 23:36:40 -1548.937309 0.518647 BFGS: 86 23:36:40 -1548.958485 0.515379 BFGS: 87 23:36:40 -1548.979971 0.511989 BFGS: 88 23:36:41 -1549.001769 0.508482 BFGS: 89 23:36:41 -1549.023881 0.504863 BFGS: 90 23:36:41 -1549.046311 0.501135 BFGS: 91 23:36:41 -1549.069061 0.497302 BFGS: 92 23:36:41 -1549.092135 0.493370 BFGS: 93 23:36:41 -1549.115536 0.489340 BFGS: 94 23:36:42 -1549.139268 0.485217 BFGS: 95 23:36:42 -1549.163333 0.481005 BFGS: 96 23:36:42 -1549.187736 0.476706 BFGS: 97 23:36:42 -1549.212482 0.472323 BFGS: 98 23:36:42 -1549.237574 0.467860 BFGS: 99 23:36:42 -1549.263017 0.463320 BFGS: 100 23:36:43 -1549.288815 0.458705 BFGS: 101 23:36:43 -1549.314975 0.454018 BFGS: 102 23:36:43 -1549.341500 0.449262 BFGS: 103 23:36:43 -1549.368396 0.444438 BFGS: 104 23:36:43 -1549.395669 0.439549 BFGS: 105 23:36:43 -1549.423326 0.434598 BFGS: 106 23:36:44 -1549.451371 0.429586 BFGS: 107 23:36:44 -1549.479812 0.424516 BFGS: 108 23:36:44 -1549.508655 0.419389 BFGS: 109 23:36:44 -1549.537907 0.414206 BFGS: 110 23:36:44 -1549.567575 0.408971 BFGS: 111 23:36:45 -1549.597668 0.403684 BFGS: 112 23:36:45 -1549.628193 0.398346 BFGS: 113 23:36:45 -1549.659158 0.392960 BFGS: 114 23:36:45 -1549.690572 0.387526 BFGS: 115 23:36:45 -1549.722444 0.382046 BFGS: 116 23:36:45 -1549.754783 0.376520 BFGS: 117 23:36:46 -1549.787599 0.370950 BFGS: 118 23:36:46 -1549.820903 0.365337 BFGS: 119 23:36:46 -1549.854704 0.359681 BFGS: 120 23:36:46 -1549.889015 0.353983 BFGS: 121 23:36:46 -1549.923846 0.348243 BFGS: 122 23:36:46 -1549.959209 0.342463 BFGS: 123 23:36:47 -1549.995119 0.336642 BFGS: 124 23:36:47 -1550.031587 0.330781 BFGS: 125 23:36:47 -1550.068627 0.324880 BFGS: 126 23:36:47 -1550.106255 0.318938 BFGS: 127 23:36:47 -1550.144486 0.312956 BFGS: 128 23:36:47 -1550.183335 0.306934 BFGS: 129 23:36:48 -1550.222820 0.300870 BFGS: 130 23:36:48 -1550.262958 0.294764 BFGS: 131 23:36:48 -1550.303768 0.288616 BFGS: 132 23:36:48 -1550.345270 0.282425 BFGS: 133 23:36:48 -1550.387485 0.280050 BFGS: 134 23:36:48 -1550.430435 0.284187 BFGS: 135 23:36:49 -1550.474144 0.288442 BFGS: 136 23:36:49 -1550.518635 0.292821 BFGS: 137 23:36:49 -1550.563936 0.297331 BFGS: 138 23:36:49 -1550.610076 0.301977 BFGS: 139 23:36:49 -1550.657083 0.306768 BFGS: 140 23:36:49 -1550.704990 0.311710 BFGS: 141 23:36:50 -1550.753831 0.316812 BFGS: 142 23:36:50 -1550.803644 0.322083 BFGS: 143 23:36:50 -1550.854469 0.327533 BFGS: 144 23:36:50 -1550.906348 0.333174 BFGS: 145 23:36:50 -1550.959329 0.339016 BFGS: 146 23:36:50 -1551.013461 0.345073 BFGS: 147 23:36:51 -1551.068802 0.351359 BFGS: 148 23:36:51 -1551.125410 0.357890 BFGS: 149 23:36:51 -1551.183354 0.364683 BFGS: 150 23:36:51 -1551.242707 0.371758 BFGS: 151 23:36:51 -1551.303550 0.379137 BFGS: 152 23:36:51 -1551.365976 0.386842 BFGS: 153 23:36:52 -1551.430085 0.394903 BFGS: 154 23:36:52 -1551.495994 0.403349 BFGS: 155 23:36:52 -1551.563833 0.412214 BFGS: 156 23:36:52 -1551.633752 0.421540 BFGS: 157 23:36:52 -1551.705922 0.431370 BFGS: 158 23:36:52 -1551.780544 0.441756 BFGS: 159 23:36:53 -1551.857851 0.452760 BFGS: 160 23:36:53 -1551.938117 0.464449 BFGS: 161 23:36:53 -1552.021672 0.476907 BFGS: 162 23:36:53 -1552.108911 0.490228 BFGS: 163 23:36:53 -1552.200316 0.504527 BFGS: 164 23:36:53 -1552.296481 0.519938 BFGS: 165 23:36:54 -1552.398149 0.536623 BFGS: 166 23:36:54 -1552.506258 0.554775 BFGS: 167 23:36:54 -1552.622007 0.574628 BFGS: 168 23:36:54 -1552.746955 0.596463 BFGS: 169 23:36:54 -1552.883140 0.620615 BFGS: 170 23:36:54 -1553.033261 0.647487 BFGS: 171 23:36:55 -1553.200903 0.677546 BFGS: 172 23:36:55 -1553.390831 0.711327 BFGS: 173 23:36:55 -1553.609355 0.749418 BFGS: 174 23:36:55 -1553.864749 0.792446 BFGS: 175 23:36:55 -1554.167738 0.841050 BFGS: 176 23:36:55 -1554.532094 0.895881 BFGS: 177 23:36:56 -1554.975393 0.957613 BFGS: 178 23:36:56 -1555.519992 1.026965 BFGS: 179 23:36:56 -1556.194222 1.104735 BFGS: 180 23:36:56 -1557.033738 1.191811 BFGS: 181 23:36:56 -1558.082942 1.289174 BFGS: 182 23:36:56 -1559.396294 1.397874 BFGS: 183 23:36:56 -1561.039027 1.518959 BFGS: 184 23:36:57 -1563.086115 1.653279 BFGS: 185 23:36:57 -1565.616182 1.800997 BFGS: 186 23:36:57 -1568.689954 1.960277 BFGS: 187 23:36:57 -1572.273431 2.123434 BFGS: 188 23:36:57 -1575.929363 2.264295 BFGS: 189 23:36:57 -1578.509620 2.342874 BFGS: 190 23:36:58 -1580.099840 2.376843 BFGS: 191 23:36:58 -1581.200155 2.391121 BFGS: 192 23:36:58 -1582.062593 2.396718 BFGS: 193 23:36:58 -1582.794111 2.398061 BFGS: 194 23:36:58 -1583.444428 2.397124 BFGS: 195 23:36:58 -1584.039609 2.394883 BFGS: 196 23:36:59 -1584.594838 2.391862 BFGS: 197 23:36:59 -1585.119736 2.388357 BFGS: 198 23:36:59 -1585.620816 2.384541 BFGS: 199 23:36:59 -1586.102711 2.380524 BFGS: 200 23:36:59 -1586.568845 2.376372 BFGS: 201 23:36:59 -1587.021823 2.372129 BFGS: 202 23:37:00 -1587.463673 2.367823 BFGS: 203 23:37:00 -1587.896004 2.363475 BFGS: 204 23:37:00 -1588.320110 2.359096 BFGS: 205 23:37:00 -1588.737044 2.354697 BFGS: 206 23:37:00 -1589.147677 2.350283 BFGS: 207 23:37:00 -1589.552733 2.345859 BFGS: 208 23:37:01 -1589.952820 2.341429 BFGS: 209 23:37:01 -1590.348451 2.336994 BFGS: 210 23:37:01 -1590.740065 2.332556 BFGS: 211 23:37:01 -1591.128041 2.328116 BFGS: 212 23:37:01 -1591.512702 2.323676 BFGS: 213 23:37:01 -1591.894333 2.319235 BFGS: 214 23:37:02 -1592.273181 2.314794 BFGS: 215 23:37:02 -1592.649464 2.310353 BFGS: 216 23:37:02 -1593.023372 2.305912 BFGS: 217 23:37:02 -1593.395078 2.301471 BFGS: 218 23:37:02 -1593.764732 2.297031 BFGS: 219 23:37:02 -1594.132470 2.292591 BFGS: 220 23:37:02 -1594.498413 2.288150 BFGS: 221 23:37:03 -1594.862673 2.283710 BFGS: 222 23:37:03 -1595.225347 2.279268 BFGS: 223 23:37:03 -1595.586525 2.274826 BFGS: 224 23:37:03 -1595.946290 2.270383 BFGS: 225 23:37:03 -1596.304715 2.265939 BFGS: 226 23:37:03 -1596.661868 2.261492 BFGS: 227 23:37:04 -1597.017812 2.257044 BFGS: 228 23:37:04 -1597.372603 2.252594 BFGS: 229 23:37:04 -1597.726295 2.248141 BFGS: 230 23:37:04 -1598.078934 2.243686 BFGS: 231 23:37:04 -1598.430565 2.239227 BFGS: 232 23:37:04 -1598.781230 2.234766 BFGS: 233 23:37:05 -1599.130967 2.230300 BFGS: 234 23:37:05 -1599.479810 2.225831 BFGS: 235 23:37:05 -1599.827791 2.221357 BFGS: 236 23:37:05 -1600.174942 2.224586 BFGS: 237 23:37:05 -1600.521289 2.232645 BFGS: 238 23:37:05 -1600.866858 2.240435 BFGS: 239 23:37:06 -1601.211674 2.247966 BFGS: 240 23:37:06 -1601.555759 2.255243 BFGS: 241 23:37:06 -1601.899133 2.262276 BFGS: 242 23:37:06 -1602.241816 2.269072 BFGS: 243 23:37:06 -1602.583824 2.275638 BFGS: 244 23:37:06 -1602.925176 2.281979 BFGS: 245 23:37:07 -1603.265886 2.288103 BFGS: 246 23:37:07 -1603.605967 2.294016 BFGS: 247 23:37:07 -1603.945434 2.299722 BFGS: 248 23:37:07 -1604.284298 2.305228 BFGS: 249 23:37:07 -1604.622571 2.310538 BFGS: 250 23:37:07 -1604.960263 2.315657 BFGS: 251 23:37:08 -1605.297383 2.320590 BFGS: 252 23:37:08 -1605.633940 2.325341 BFGS: 253 23:37:08 -1605.969942 2.329915 BFGS: 254 23:37:08 -1606.305397 2.334314 BFGS: 255 23:37:08 -1606.640310 2.338544 BFGS: 256 23:37:08 -1606.974689 2.342608 BFGS: 257 23:37:09 -1607.308537 2.346509 BFGS: 258 23:37:09 -1607.641862 2.350250 BFGS: 259 23:37:09 -1607.974666 2.353836 BFGS: 260 23:37:09 -1608.306953 2.357268 BFGS: 261 23:37:09 -1608.638728 2.360549 BFGS: 262 23:37:09 -1608.969993 2.363683 BFGS: 263 23:37:10 -1609.300751 2.366672 BFGS: 264 23:37:10 -1609.631003 2.369519 BFGS: 265 23:37:10 -1609.960752 2.372225 BFGS: 266 23:37:10 -1610.289999 2.374794 BFGS: 267 23:37:10 -1610.618745 2.377227 BFGS: 268 23:37:10 -1610.946991 2.379527 BFGS: 269 23:37:11 -1611.274738 2.381695 BFGS: 270 23:37:11 -1611.601986 2.383734 BFGS: 271 23:37:11 -1611.928734 2.385645 BFGS: 272 23:37:11 -1612.254982 2.387431 BFGS: 273 23:37:11 -1612.580730 2.389092 BFGS: 274 23:37:11 -1612.905977 2.390631 BFGS: 275 23:37:11 -1613.230721 2.392049 BFGS: 276 23:37:12 -1613.554962 2.393348 BFGS: 277 23:37:12 -1613.878697 2.394529 BFGS: 278 23:37:12 -1614.201926 2.395593 BFGS: 279 23:37:12 -1614.524646 2.396542 BFGS: 280 23:37:12 -1614.846855 2.397377 BFGS: 281 23:37:12 -1615.168551 2.398100 BFGS: 282 23:37:13 -1615.489732 2.398711 BFGS: 283 23:37:13 -1615.810394 2.399211 BFGS: 284 23:37:13 -1616.130536 2.399603 BFGS: 285 23:37:13 -1616.450154 2.399886 BFGS: 286 23:37:13 -1616.769246 2.400062 BFGS: 287 23:37:13 -1617.087808 2.400133 BFGS: 288 23:37:14 -1617.405837 2.400098 BFGS: 289 23:37:14 -1617.723329 2.399958 BFGS: 290 23:37:14 -1618.040282 2.399716 BFGS: 291 23:37:14 -1618.356691 2.399370 BFGS: 292 23:37:14 -1618.672554 2.398924 BFGS: 293 23:37:14 -1618.987866 2.398376 BFGS: 294 23:37:15 -1619.302623 2.397728 BFGS: 295 23:37:15 -1619.616821 2.396982 BFGS: 296 23:37:15 -1619.930457 2.396136 BFGS: 297 23:37:15 -1620.243527 2.395193 BFGS: 298 23:37:15 -1620.556025 2.394153 BFGS: 299 23:37:15 -1620.867948 2.393016 BFGS: 300 23:37:16 -1621.179292 2.391784 BFGS: 301 23:37:16 -1621.490051 2.390457 BFGS: 302 23:37:16 -1621.800223 2.389035 BFGS: 303 23:37:16 -1622.109801 2.387520 BFGS: 304 23:37:16 -1622.418782 2.385911 BFGS: 305 23:37:16 -1622.727161 2.384210 BFGS: 306 23:37:17 -1623.034933 2.382416 BFGS: 307 23:37:17 -1623.342094 2.380531 BFGS: 308 23:37:17 -1623.648639 2.378555 BFGS: 309 23:37:17 -1623.954562 2.376488 BFGS: 310 23:37:17 -1624.259859 2.374332 BFGS: 311 23:37:17 -1624.564525 2.372085 BFGS: 312 23:37:18 -1624.868556 2.369750 BFGS: 313 23:37:18 -1625.171945 2.367327 BFGS: 314 23:37:18 -1625.474689 2.364815 BFGS: 315 23:37:18 -1625.776782 2.362216 BFGS: 316 23:37:18 -1626.078218 2.359530 BFGS: 317 23:37:18 -1626.378994 2.356758 BFGS: 318 23:37:19 -1626.679103 2.353899 BFGS: 319 23:37:19 -1626.978541 2.350955 BFGS: 320 23:37:19 -1627.277302 2.347925 BFGS: 321 23:37:19 -1627.575381 2.344811 BFGS: 322 23:37:19 -1627.872773 2.341612 BFGS: 323 23:37:19 -1628.169473 2.338330 BFGS: 324 23:37:19 -1628.465475 2.334964 BFGS: 325 23:37:20 -1628.760774 2.331515 BFGS: 326 23:37:20 -1629.055364 2.327983 BFGS: 327 23:37:20 -1629.349241 2.324369 BFGS: 328 23:37:20 -1629.642399 2.320674 BFGS: 329 23:37:20 -1629.934832 2.316897 BFGS: 330 23:37:20 -1630.226535 2.313038 BFGS: 331 23:37:21 -1630.517503 2.309099 BFGS: 332 23:37:21 -1630.807731 2.305079 BFGS: 333 23:37:21 -1631.097212 2.300980 BFGS: 334 23:37:21 -1631.385941 2.296800 BFGS: 335 23:37:21 -1631.673913 2.292542 BFGS: 336 23:37:21 -1631.961123 2.288205 BFGS: 337 23:37:22 -1632.247564 2.283789 BFGS: 338 23:37:22 -1632.533232 2.279296 BFGS: 339 23:37:22 -1632.818121 2.274725 BFGS: 340 23:37:22 -1633.102225 2.270076 BFGS: 341 23:37:22 -1633.385539 2.265350 BFGS: 342 23:37:22 -1633.668057 2.260548 BFGS: 343 23:37:23 -1633.949775 2.255670 BFGS: 344 23:37:23 -1634.230685 2.250715 BFGS: 345 23:37:23 -1634.510783 2.245685 BFGS: 346 23:37:23 -1634.790064 2.240580 BFGS: 347 23:37:23 -1635.068521 2.235400 BFGS: 348 23:37:23 -1635.346148 2.230145 BFGS: 349 23:37:24 -1635.622942 2.224817 BFGS: 350 23:37:24 -1635.898895 2.219414 BFGS: 351 23:37:24 -1636.174002 2.213938 BFGS: 352 23:37:24 -1636.448258 2.208389 BFGS: 353 23:37:24 -1636.721657 2.202767 BFGS: 354 23:37:24 -1636.994193 2.197072 BFGS: 355 23:37:25 -1637.265861 2.191305 BFGS: 356 23:37:25 -1637.536656 2.185466 BFGS: 357 23:37:25 -1637.806571 2.179556 BFGS: 358 23:37:25 -1638.075601 2.173575 BFGS: 359 23:37:25 -1638.343741 2.167523 BFGS: 360 23:37:25 -1638.610985 2.161400 BFGS: 361 23:37:26 -1638.877327 2.155207 BFGS: 362 23:37:26 -1639.142761 2.148945 BFGS: 363 23:37:26 -1639.407283 2.142613 BFGS: 364 23:37:26 -1639.670886 2.136212 BFGS: 365 23:37:26 -1639.933565 2.129742 BFGS: 366 23:37:26 -1640.195314 2.123203 BFGS: 367 23:37:27 -1640.456128 2.116596 BFGS: 368 23:37:27 -1640.716001 2.109922 BFGS: 369 23:37:27 -1640.974927 2.103180 BFGS: 370 23:37:27 -1641.232901 2.096370 BFGS: 371 23:37:27 -1641.489917 2.089494 BFGS: 372 23:37:27 -1641.745969 2.082551 BFGS: 373 23:37:27 -1642.001053 2.075542 BFGS: 374 23:37:28 -1642.255162 2.068467 BFGS: 375 23:37:28 -1642.508290 2.061326 BFGS: 376 23:37:28 -1642.760433 2.054120 BFGS: 377 23:37:28 -1643.011584 2.046849 BFGS: 378 23:37:28 -1643.261738 2.039513 BFGS: 379 23:37:28 -1643.510889 2.032113 BFGS: 380 23:37:29 -1643.759033 2.024648 BFGS: 381 23:37:29 -1644.006162 2.017120 BFGS: 382 23:37:29 -1644.252272 2.009528 BFGS: 383 23:37:29 -1644.497356 2.001873 BFGS: 384 23:37:29 -1644.741410 1.994156 BFGS: 385 23:37:29 -1644.984427 1.986375 BFGS: 386 23:37:30 -1645.226403 1.978533 BFGS: 387 23:37:30 -1645.467331 1.970629 BFGS: 388 23:37:30 -1645.707206 1.962663 BFGS: 389 23:37:30 -1645.946022 1.954636 BFGS: 390 23:37:30 -1646.183774 1.946547 BFGS: 391 23:37:30 -1646.420456 1.938399 BFGS: 392 23:37:31 -1646.656063 1.930189 BFGS: 393 23:37:31 -1646.890589 1.921920 BFGS: 394 23:37:31 -1647.124027 1.913590 BFGS: 395 23:37:31 -1647.356374 1.905202 BFGS: 396 23:37:31 -1647.587622 1.896754 BFGS: 397 23:37:31 -1647.817767 1.888247 BFGS: 398 23:37:32 -1648.046803 1.879681 BFGS: 399 23:37:32 -1648.274725 1.871057 BFGS: 400 23:37:32 -1648.501526 1.862375 BFGS: 401 23:37:32 -1648.727201 1.853635 BFGS: 402 23:37:32 -1648.951745 1.844837 BFGS: 403 23:37:32 -1649.175152 1.835983 BFGS: 404 23:37:33 -1649.397416 1.827071 BFGS: 405 23:37:33 -1649.618532 1.818103 BFGS: 406 23:37:33 -1649.838494 1.809079 BFGS: 407 23:37:33 -1650.057297 1.799999 BFGS: 408 23:37:33 -1650.274934 1.790864 BFGS: 409 23:37:33 -1650.491402 1.781673 BFGS: 410 23:37:34 -1650.706693 1.772427 BFGS: 411 23:37:34 -1650.920802 1.763126 BFGS: 412 23:37:34 -1651.133724 1.753770 BFGS: 413 23:37:34 -1651.345453 1.744360 BFGS: 414 23:37:34 -1651.555983 1.734895 BFGS: 415 23:37:34 -1651.765309 1.725377 BFGS: 416 23:37:35 -1651.973425 1.715806 BFGS: 417 23:37:35 -1652.180326 1.706181 BFGS: 418 23:37:35 -1652.386006 1.696503 BFGS: 419 23:37:35 -1652.590459 1.686773 BFGS: 420 23:37:35 -1652.793680 1.676991 BFGS: 421 23:37:35 -1652.995663 1.667157 BFGS: 422 23:37:36 -1653.196403 1.657271 BFGS: 423 23:37:36 -1653.395894 1.647333 BFGS: 424 23:37:36 -1653.594130 1.637344 BFGS: 425 23:37:36 -1653.791105 1.627305 BFGS: 426 23:37:36 -1653.986815 1.617214 BFGS: 427 23:37:36 -1654.181253 1.607073 BFGS: 428 23:37:37 -1654.374414 1.596882 BFGS: 429 23:37:37 -1654.566292 1.586642 BFGS: 430 23:37:37 -1654.756882 1.576351 BFGS: 431 23:37:37 -1654.946177 1.566012 BFGS: 432 23:37:37 -1655.134172 1.555623 BFGS: 433 23:37:37 -1655.320862 1.545185 BFGS: 434 23:37:38 -1655.506241 1.534699 BFGS: 435 23:37:38 -1655.690303 1.524165 BFGS: 436 23:37:38 -1655.873042 1.513583 BFGS: 437 23:37:38 -1656.054453 1.502953 BFGS: 438 23:37:38 -1656.234530 1.492275 BFGS: 439 23:37:38 -1656.413268 1.481550 BFGS: 440 23:37:39 -1656.590660 1.470779 BFGS: 441 23:37:39 -1656.766701 1.459961 BFGS: 442 23:37:39 -1656.941386 1.449096 BFGS: 443 23:37:39 -1657.114708 1.438185 BFGS: 444 23:37:39 -1657.286662 1.427229 BFGS: 445 23:37:39 -1657.457241 1.416227 BFGS: 446 23:37:40 -1657.626441 1.405179 BFGS: 447 23:37:40 -1657.794256 1.394087 BFGS: 448 23:37:40 -1657.960679 1.382949 BFGS: 449 23:37:40 -1658.125706 1.371768 BFGS: 450 23:37:40 -1658.289329 1.360541 BFGS: 451 23:37:40 -1658.451544 1.349271 BFGS: 452 23:37:41 -1658.612344 1.337957 BFGS: 453 23:37:41 -1658.771724 1.326599 BFGS: 454 23:37:41 -1658.929678 1.315198 BFGS: 455 23:37:41 -1659.086200 1.303753 BFGS: 456 23:37:41 -1659.241284 1.292266 BFGS: 457 23:37:41 -1659.394924 1.280737 BFGS: 458 23:37:42 -1659.547114 1.269165 BFGS: 459 23:37:42 -1659.697850 1.257551 BFGS: 460 23:37:42 -1659.847123 1.245896 BFGS: 461 23:37:42 -1659.994929 1.234199 BFGS: 462 23:37:42 -1660.141262 1.222460 BFGS: 463 23:37:42 -1660.286116 1.210681 BFGS: 464 23:37:43 -1660.429484 1.198861 BFGS: 465 23:37:43 -1660.571361 1.187000 BFGS: 466 23:37:43 -1660.711741 1.175099 BFGS: 467 23:37:43 -1660.850617 1.163158 BFGS: 468 23:37:43 -1660.987984 1.151177 BFGS: 469 23:37:43 -1661.123835 1.139156 BFGS: 470 23:37:44 -1661.258165 1.127096 BFGS: 471 23:37:44 -1661.390967 1.114997 BFGS: 472 23:37:44 -1661.522235 1.102859 BFGS: 473 23:37:44 -1661.651963 1.090682 BFGS: 474 23:37:44 -1661.780145 1.078467 BFGS: 475 23:37:44 -1661.906775 1.066213 BFGS: 476 23:37:45 -1662.031846 1.053922 BFGS: 477 23:37:45 -1662.155352 1.041594 BFGS: 478 23:37:45 -1662.277287 1.029228 BFGS: 479 23:37:45 -1662.397645 1.016824 BFGS: 480 23:37:45 -1662.516419 1.004384 BFGS: 481 23:37:45 -1662.633602 0.991907 BFGS: 482 23:37:46 -1662.749189 0.979394 BFGS: 483 23:37:46 -1662.863174 0.966843 BFGS: 484 23:37:46 -1662.975548 0.954257 BFGS: 485 23:37:46 -1663.086307 0.941634 BFGS: 486 23:37:46 -1663.195444 0.928976 BFGS: 487 23:37:46 -1663.302951 0.916282 BFGS: 488 23:37:46 -1663.408823 0.903554 BFGS: 489 23:37:47 -1663.513053 0.890790 BFGS: 490 23:37:47 -1663.615634 0.877992 BFGS: 491 23:37:47 -1663.716559 0.865159 BFGS: 492 23:37:47 -1663.815822 0.852291 BFGS: 493 23:37:47 -1663.913416 0.839389 BFGS: 494 23:37:47 -1664.009334 0.826454 BFGS: 495 23:37:48 -1664.103570 0.813484 BFGS: 496 23:37:48 -1664.196115 0.800480 BFGS: 497 23:37:48 -1664.286965 0.787443 BFGS: 498 23:37:48 -1664.376110 0.774373 BFGS: 499 23:37:48 -1664.463545 0.761269 BFGS: 500 23:37:48 -1664.549261 0.748133 BFGS: 501 23:37:49 -1664.633253 0.734963 BFGS: 502 23:37:49 -1664.715512 0.721761 BFGS: 503 23:37:49 -1664.796032 0.708526 BFGS: 504 23:37:49 -1664.874805 0.695259 BFGS: 505 23:37:49 -1664.951823 0.681960 BFGS: 506 23:37:49 -1665.027080 0.668628 BFGS: 507 23:37:50 -1665.100567 0.655264 BFGS: 508 23:37:50 -1665.172276 0.641868 BFGS: 509 23:37:50 -1665.242201 0.628441 BFGS: 510 23:37:50 -1665.310333 0.614980 BFGS: 511 23:37:50 -1665.376665 0.601489 BFGS: 512 23:37:50 -1665.441187 0.587965 BFGS: 513 23:37:50 -1665.503893 0.574410 BFGS: 514 23:37:51 -1665.564774 0.560823 BFGS: 515 23:37:51 -1665.623822 0.547203 BFGS: 516 23:37:51 -1665.681028 0.533552 BFGS: 517 23:37:51 -1665.736384 0.519868 BFGS: 518 23:37:51 -1665.789880 0.506152 BFGS: 519 23:37:51 -1665.841509 0.492403 BFGS: 520 23:37:52 -1665.891261 0.478622 BFGS: 521 23:37:52 -1665.939127 0.464807 BFGS: 522 23:37:52 -1665.985098 0.450958 BFGS: 523 23:37:52 -1666.029164 0.437076 BFGS: 524 23:37:52 -1666.071316 0.423159 BFGS: 525 23:37:52 -1666.111543 0.409208 BFGS: 526 23:37:53 -1666.149836 0.395220 BFGS: 527 23:37:53 -1666.186184 0.381195 BFGS: 528 23:37:53 -1666.220576 0.367132 BFGS: 529 23:37:53 -1666.253003 0.353030 BFGS: 530 23:37:53 -1666.283451 0.338887 BFGS: 531 23:37:53 -1666.311911 0.324700 BFGS: 532 23:37:54 -1666.338370 0.310469 BFGS: 533 23:37:54 -1666.362815 0.296190 BFGS: 534 23:37:54 -1666.385234 0.281859 BFGS: 535 23:37:54 -1666.405613 0.267473 BFGS: 536 23:37:54 -1666.423939 0.253025 BFGS: 537 23:37:54 -1666.440197 0.238509 BFGS: 538 23:37:54 -1666.454373 0.223913 BFGS: 539 23:37:55 -1666.466452 0.209223 BFGS: 540 23:37:55 -1666.476419 0.194416 BFGS: 541 23:37:55 -1666.484260 0.179455 BFGS: 542 23:37:55 -1666.489971 0.164271 BFGS: 543 23:37:55 -1666.493566 0.148706 BFGS: 544 23:37:55 -1666.495149 0.133920 BFGS: 545 23:37:56 -1666.495789 0.130166 BFGS: 546 23:37:56 -1666.500454 0.108397 BFGS: 547 23:37:56 -1666.506899 0.084442 BFGS: 548 23:37:56 -1666.513915 0.064365 BFGS: 549 23:37:56 -1666.518156 0.055336 BFGS: 550 23:37:56 -1666.520945 0.047611 BFGS: 551 23:37:57 -1666.522416 0.041296 BFGS: 552 23:37:57 -1666.522681 0.031301 BFGS: 553 23:37:57 -1666.522761 0.030013 BFGS: 554 23:37:57 -1666.522891 0.014950 BFGS: 555 23:37:57 -1666.522970 0.004201 BFGS: 556 23:37:57 -1666.522995 0.002436 BFGS: 557 23:37:58 -1666.523003 0.002375 BFGS: 558 23:37:58 -1666.523008 0.001573 BFGS: 559 23:37:58 -1666.523010 0.000456 BFGS: 560 23:37:58 -1666.523010 0.000106 BFGS: 561 23:37:58 -1666.523010 0.000085 BFGS: 562 23:37:58 -1666.523010 0.000044 BFGS: 563 23:37:58 -1666.523010 0.000009 BFGS: 564 23:37:59 -1666.523010 0.000002 BFGS: 565 23:37:59 -1666.523010 0.000001 BFGS: 566 23:37:59 -1666.523010 0.000000 BFGS: 567 23:37:59 -1666.523010 0.000000 BFGS: 568 23:37:59 -1666.523010 0.000000 BFGS: 569 23:37:59 -1666.523010 0.000000 Minimization converged after 569 steps. Maximum force component: 1.0750177142382374e-08 eV/Angstrom Maximum stress component: 4.246012256829935e-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] [8.77673269e-36 5.64532891e-02 2.48435792e-01] [0.00000000e+00 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 6.82970941e-36] [5.64532891e-02 2.48435792e-01 1.24561749e-35] [9.43546711e-01 2.48435792e-01 0.00000000e+00] [0.00000000e+00 5.56453289e-01 2.51564208e-01] [0.00000000e+00 4.43546711e-01 2.51564208e-01] [8.66862339e-35 5.56453289e-01 7.48435792e-01] [0.00000000e+00 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] 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[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, 4.353394903947568e-36, 0.0], [-1.993233489330972e-36, 13.31998843763023, 0.0], [0.0, 0.0, 13.31998843763023]]) forces = [[-9.07379223e-47 6.06365527e-10 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[-6.06365527e-10 -4.39500016e-09 -1.75126969e-30] [ 6.06365527e-10 4.39500016e-09 0.00000000e+00] [-6.06365527e-10 4.39500016e-09 0.00000000e+00] [-9.07379223e-47 6.06365527e-10 -4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 -4.39500016e-09] [-9.07379223e-47 6.06365527e-10 4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 4.39500016e-09] [-4.39500016e-09 -1.43642552e-45 6.06365527e-10] [-4.39500016e-09 -3.50253938e-30 -6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 -6.06365527e-10] [ 6.06365527e-10 -4.39500016e-09 -1.75126969e-30] [-6.06365527e-10 -4.39500016e-09 -1.75126969e-30] [ 6.06365527e-10 4.39500016e-09 0.00000000e+00] [-6.06365527e-10 4.39500016e-09 0.00000000e+00] [-9.07379223e-47 6.06365527e-10 -4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 -4.39500016e-09] [-9.07379223e-47 6.06365527e-10 4.39500016e-09] [ 9.07379223e-47 -6.06365527e-10 4.39500016e-09] [-4.39500016e-09 -1.43642552e-45 6.06365527e-10] [-4.39500016e-09 -1.43642552e-45 -6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 6.06365527e-10] [ 4.39500016e-09 1.43642552e-45 -6.06365527e-10] [ 6.06365527e-10 -4.39500016e-09 -8.75634845e-31] [-6.06365527e-10 -4.39500016e-09 -4.37817422e-30] [ 6.06365527e-10 4.39500016e-09 0.00000000e+00] [-6.06365527e-10 4.39500016e-09 0.00000000e+00] [-8.10896476e-09 2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [ 3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 8.10896476e-09 2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 2.14168983e-09 3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 8.10896476e-09] [-2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-8.10896476e-09 2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [ 3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 8.10896476e-09 2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 2.14168983e-09 3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 8.10896476e-09] [-2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-8.10896476e-09 2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [ 3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 8.10896476e-09 2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 2.14168983e-09 3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 8.10896476e-09] [-2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-8.10896476e-09 2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [ 3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 8.10896476e-09 2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 2.14168983e-09 3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 8.10896476e-09] [-2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [ 8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 3.10464831e-09] [-3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 2.14168983e-09] [-2.14168983e-09 -3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 -8.10896476e-09] [ 2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 3.10464831e-09] [-3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 2.14168983e-09] [-2.14168983e-09 -3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 -8.10896476e-09] [ 2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 3.10464831e-09] [-3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 2.14168983e-09] [-2.14168983e-09 -3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 -8.10896476e-09] [ 2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 8.10896476e-09 -2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 2.14168983e-09 -3.10464831e-09] [-8.10896476e-09 -2.14168983e-09 3.10464831e-09] [ 8.10896476e-09 2.14168983e-09 3.10464831e-09] [-3.10464831e-09 8.10896476e-09 -2.14168983e-09] [-3.10464831e-09 -8.10896476e-09 2.14168983e-09] [ 3.10464831e-09 -8.10896476e-09 -2.14168983e-09] [ 3.10464831e-09 8.10896476e-09 2.14168983e-09] [-2.14168983e-09 -3.10464831e-09 8.10896476e-09] [ 2.14168983e-09 -3.10464831e-09 -8.10896476e-09] [-2.14168983e-09 3.10464831e-09 -8.10896476e-09] [ 2.14168983e-09 3.10464831e-09 8.10896476e-09] [ 1.07501771e-08 8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 1.42476632e-09] [-1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 -1.07501771e-08 8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 -8.75066774e-10] [ 8.75066774e-10 -1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 -1.07501771e-08] [-8.75066774e-10 1.42476632e-09 1.07501771e-08] [ 1.07501771e-08 8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 1.42476632e-09] [-1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 -1.07501771e-08 8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 -8.75066774e-10] [ 8.75066774e-10 -1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 -1.07501771e-08] [-8.75066774e-10 1.42476632e-09 1.07501771e-08] [ 1.07501771e-08 8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 1.42476632e-09] [-1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 -1.07501771e-08 8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 -8.75066774e-10] [ 8.75066774e-10 -1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 -1.07501771e-08] [-8.75066774e-10 1.42476632e-09 1.07501771e-08] [ 1.07501771e-08 8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 1.42476632e-09] [-1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 -1.07501771e-08 8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 -8.75066774e-10] [ 8.75066774e-10 -1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 -1.07501771e-08] [-8.75066774e-10 1.42476632e-09 1.07501771e-08] [-1.07501771e-08 -8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 -1.42476632e-09] [ 1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 1.07501771e-08 -8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 8.75066774e-10] [-8.75066774e-10 1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 1.07501771e-08] [ 8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [-1.07501771e-08 -8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 -1.42476632e-09] [ 1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 1.07501771e-08 -8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 8.75066774e-10] [-8.75066774e-10 1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 1.07501771e-08] [ 8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [-1.07501771e-08 -8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 -1.42476632e-09] [ 1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 1.07501771e-08 -8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 8.75066774e-10] [-8.75066774e-10 1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 1.07501771e-08] [ 8.75066774e-10 -1.42476632e-09 -1.07501771e-08] [-1.07501771e-08 -8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 8.75066774e-10 1.42476632e-09] [ 1.07501771e-08 -8.75066774e-10 -1.42476632e-09] [-1.07501771e-08 8.75066774e-10 -1.42476632e-09] [ 1.42476632e-09 -1.07501771e-08 -8.75066774e-10] [ 1.42476632e-09 1.07501771e-08 8.75066774e-10] [-1.42476632e-09 1.07501771e-08 -8.75066774e-10] [-1.42476632e-09 -1.07501771e-08 8.75066774e-10] [-8.75066774e-10 1.42476632e-09 -1.07501771e-08] [ 8.75066774e-10 1.42476632e-09 1.07501771e-08] [-8.75066774e-10 -1.42476632e-09 1.07501771e-08] [ 8.75066774e-10 -1.42476632e-09 -1.07501771e-08]] stress = [4.24601226e-11 4.24601226e-11 4.24601226e-11 0.00000000e+00 0.00000000e+00 1.48207944e-33] energy per atom = -6.943845875381045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0