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_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 16:13:41 -1331.064133 8.863937 BFGS: 1 16:13:42 -1232.109734 34.231044 BFGS: 2 16:13:45 -1353.709174 22.514502 BFGS: 3 16:13:46 -1418.927237 16.768508 BFGS: 4 16:13:48 -1454.724280 14.801916 BFGS: 5 16:13:51 -1491.630023 9.762160 BFGS: 6 16:13:54 -1514.801954 7.243385 BFGS: 7 16:13:56 -1530.060673 4.572461 BFGS: 8 16:13:59 -1541.393788 2.845730 BFGS: 9 16:14:02 -1546.918405 1.352454 BFGS: 10 16:14:04 -1548.057098 0.452857 BFGS: 11 16:14:07 -1548.113170 0.213190 BFGS: 12 16:14:09 -1548.133587 0.070178 BFGS: 13 16:14:13 -1548.141532 0.058051 BFGS: 14 16:14:15 -1548.145552 0.066128 BFGS: 15 16:14:18 -1548.150753 0.064605 BFGS: 16 16:14:20 -1548.155852 0.044239 BFGS: 17 16:14:21 -1548.158627 0.048826 BFGS: 18 16:14:24 -1548.159359 0.055362 BFGS: 19 16:14:27 -1548.159645 0.058164 BFGS: 20 16:14:29 -1548.160140 0.061094 BFGS: 21 16:14:31 -1548.161234 0.064677 BFGS: 22 16:14:34 -1548.163805 0.069337 BFGS: 23 16:14:37 -1548.168751 0.121056 BFGS: 24 16:14:41 -1548.174171 0.157636 BFGS: 25 16:14:48 -1548.180115 0.185470 BFGS: 26 16:14:51 -1548.186458 0.208107 BFGS: 27 16:14:55 -1548.193094 0.227508 BFGS: 28 16:14:57 -1548.199945 0.244847 BFGS: 29 16:15:01 -1548.206950 0.260893 BFGS: 30 16:15:04 -1548.214051 0.276213 BFGS: 31 16:15:07 -1548.221175 0.291375 BFGS: 32 16:15:10 -1548.228341 0.306294 BFGS: 33 16:15:12 -1548.235568 0.320917 BFGS: 34 16:15:15 -1548.242874 0.335199 BFGS: 35 16:15:20 -1548.250277 0.349107 BFGS: 36 16:15:24 -1548.257794 0.362611 BFGS: 37 16:15:27 -1548.265443 0.375683 BFGS: 38 16:15:33 -1548.273240 0.388301 BFGS: 39 16:15:34 -1548.281200 0.400447 BFGS: 40 16:15:35 -1548.289340 0.412105 BFGS: 41 16:15:36 -1548.297674 0.423262 BFGS: 42 16:15:39 -1548.306215 0.433909 BFGS: 43 16:15:41 -1548.314976 0.444040 BFGS: 44 16:15:42 -1548.323967 0.453652 BFGS: 45 16:15:44 -1548.333201 0.462744 BFGS: 46 16:15:45 -1548.342685 0.471319 BFGS: 47 16:15:47 -1548.352428 0.479381 BFGS: 48 16:15:48 -1548.362438 0.486936 BFGS: 49 16:15:54 -1548.372719 0.493993 BFGS: 50 16:15:55 -1548.383278 0.500563 BFGS: 51 16:15:58 -1548.394119 0.506655 BFGS: 52 16:16:05 -1548.405246 0.512281 BFGS: 53 16:16:09 -1548.416660 0.517455 BFGS: 54 16:16:17 -1548.428366 0.522190 BFGS: 55 16:16:29 -1548.440364 0.526500 BFGS: 56 16:16:41 -1548.452656 0.530398 BFGS: 57 16:16:55 -1548.465242 0.533898 BFGS: 58 16:17:05 -1548.478124 0.537015 BFGS: 59 16:17:10 -1548.491301 0.539762 BFGS: 60 16:17:20 -1548.504774 0.542153 BFGS: 61 16:17:27 -1548.518542 0.544200 BFGS: 62 16:17:30 -1548.532606 0.545918 BFGS: 63 16:17:32 -1548.546965 0.547319 BFGS: 64 16:17:34 -1548.561618 0.548414 BFGS: 65 16:17:36 -1548.576566 0.549217 BFGS: 66 16:17:38 -1548.591808 0.549738 BFGS: 67 16:17:46 -1548.607344 0.549989 BFGS: 68 16:17:56 -1548.623172 0.549980 BFGS: 69 16:18:02 -1548.639294 0.549721 BFGS: 70 16:18:09 -1548.655709 0.549223 BFGS: 71 16:18:15 -1548.672416 0.548496 BFGS: 72 16:18:25 -1548.689417 0.547547 BFGS: 73 16:18:31 -1548.706710 0.546386 BFGS: 74 16:18:36 -1548.724297 0.545022 BFGS: 75 16:18:40 -1548.742177 0.543461 BFGS: 76 16:18:42 -1548.760351 0.541713 BFGS: 77 16:18:45 -1548.778820 0.539785 BFGS: 78 16:18:50 -1548.797584 0.537683 BFGS: 79 16:18:54 -1548.816645 0.535414 BFGS: 80 16:19:07 -1548.836004 0.532985 BFGS: 81 16:19:12 -1548.855661 0.530402 BFGS: 82 16:19:19 -1548.875619 0.527672 BFGS: 83 16:19:24 -1548.895878 0.524798 BFGS: 84 16:19:29 -1548.916441 0.521788 BFGS: 85 16:19:33 -1548.937309 0.518647 BFGS: 86 16:19:38 -1548.958485 0.515379 BFGS: 87 16:19:50 -1548.979971 0.511989 BFGS: 88 16:19:54 -1549.001769 0.508483 BFGS: 89 16:19:57 -1549.023881 0.504863 BFGS: 90 16:19:59 -1549.046311 0.501135 BFGS: 91 16:20:04 -1549.069061 0.497303 BFGS: 92 16:20:08 -1549.092135 0.493370 BFGS: 93 16:20:23 -1549.115536 0.489340 BFGS: 94 16:20:26 -1549.139268 0.485217 BFGS: 95 16:20:28 -1549.163333 0.481005 BFGS: 96 16:20:32 -1549.187736 0.476706 BFGS: 97 16:20:34 -1549.212482 0.472324 BFGS: 98 16:20:41 -1549.237574 0.467861 BFGS: 99 16:20:43 -1549.263017 0.463321 BFGS: 100 16:20:45 -1549.288815 0.458706 BFGS: 101 16:20:47 -1549.314975 0.454019 BFGS: 102 16:20:51 -1549.341500 0.449262 BFGS: 103 16:20:56 -1549.368396 0.444438 BFGS: 104 16:21:02 -1549.395669 0.439550 BFGS: 105 16:21:06 -1549.423326 0.434599 BFGS: 106 16:21:10 -1549.451371 0.429587 BFGS: 107 16:21:16 -1549.479812 0.424516 BFGS: 108 16:21:23 -1549.508655 0.419389 BFGS: 109 16:21:25 -1549.537907 0.414207 BFGS: 110 16:21:29 -1549.567575 0.408971 BFGS: 111 16:21:32 -1549.597668 0.403684 BFGS: 112 16:21:41 -1549.628193 0.398346 BFGS: 113 16:21:44 -1549.659158 0.392960 BFGS: 114 16:21:49 -1549.690572 0.387526 BFGS: 115 16:21:52 -1549.722444 0.382046 BFGS: 116 16:21:54 -1549.754783 0.376520 BFGS: 117 16:21:57 -1549.787599 0.370950 BFGS: 118 16:22:03 -1549.820903 0.365337 BFGS: 119 16:22:06 -1549.854704 0.359681 BFGS: 120 16:22:09 -1549.889015 0.353983 BFGS: 121 16:22:12 -1549.923846 0.348244 BFGS: 122 16:22:15 -1549.959209 0.342463 BFGS: 123 16:22:17 -1549.995119 0.336642 BFGS: 124 16:22:24 -1550.031587 0.330781 BFGS: 125 16:22:34 -1550.068627 0.324880 BFGS: 126 16:22:38 -1550.106255 0.318938 BFGS: 127 16:22:41 -1550.144486 0.312957 BFGS: 128 16:22:47 -1550.183335 0.306934 BFGS: 129 16:22:51 -1550.222820 0.300870 BFGS: 130 16:22:57 -1550.262958 0.294765 BFGS: 131 16:22:59 -1550.303768 0.288617 BFGS: 132 16:23:02 -1550.345270 0.282425 BFGS: 133 16:23:05 -1550.387485 0.280050 BFGS: 134 16:23:13 -1550.430435 0.284187 BFGS: 135 16:23:17 -1550.474144 0.288442 BFGS: 136 16:23:19 -1550.518635 0.292821 BFGS: 137 16:23:27 -1550.563936 0.297331 BFGS: 138 16:23:31 -1550.610076 0.301977 BFGS: 139 16:23:33 -1550.657083 0.306768 BFGS: 140 16:23:35 -1550.704990 0.311710 BFGS: 141 16:23:37 -1550.753831 0.316812 BFGS: 142 16:23:40 -1550.803644 0.322083 BFGS: 143 16:23:41 -1550.854469 0.327533 BFGS: 144 16:23:45 -1550.906348 0.333174 BFGS: 145 16:23:49 -1550.959329 0.339016 BFGS: 146 16:23:52 -1551.013462 0.345073 BFGS: 147 16:23:56 -1551.068802 0.351359 BFGS: 148 16:24:02 -1551.125411 0.357890 BFGS: 149 16:24:05 -1551.183354 0.364683 BFGS: 150 16:24:07 -1551.242707 0.371758 BFGS: 151 16:24:10 -1551.303550 0.379137 BFGS: 152 16:24:16 -1551.365976 0.386842 BFGS: 153 16:24:20 -1551.430085 0.394903 BFGS: 154 16:24:24 -1551.495994 0.403349 BFGS: 155 16:24:26 -1551.563833 0.412214 BFGS: 156 16:24:27 -1551.633752 0.421540 BFGS: 157 16:24:29 -1551.705923 0.431370 BFGS: 158 16:24:33 -1551.780544 0.441756 BFGS: 159 16:24:35 -1551.857851 0.452760 BFGS: 160 16:24:38 -1551.938117 0.464449 BFGS: 161 16:24:42 -1552.021672 0.476907 BFGS: 162 16:24:43 -1552.108911 0.490228 BFGS: 163 16:24:49 -1552.200316 0.504527 BFGS: 164 16:24:50 -1552.296482 0.519938 BFGS: 165 16:24:53 -1552.398150 0.536623 BFGS: 166 16:24:56 -1552.506258 0.554775 BFGS: 167 16:24:58 -1552.622007 0.574628 BFGS: 168 16:25:02 -1552.746955 0.596463 BFGS: 169 16:25:05 -1552.883140 0.620615 BFGS: 170 16:25:11 -1553.033262 0.647487 BFGS: 171 16:25:13 -1553.200903 0.677546 BFGS: 172 16:25:15 -1553.390831 0.711327 BFGS: 173 16:25:17 -1553.609356 0.749418 BFGS: 174 16:25:20 -1553.864750 0.792446 BFGS: 175 16:25:23 -1554.167739 0.841050 BFGS: 176 16:25:25 -1554.532095 0.895881 BFGS: 177 16:25:27 -1554.975394 0.957613 BFGS: 178 16:25:30 -1555.519994 1.026965 BFGS: 179 16:25:33 -1556.194224 1.104735 BFGS: 180 16:25:38 -1557.033740 1.191811 BFGS: 181 16:25:42 -1558.082945 1.289174 BFGS: 182 16:25:45 -1559.396297 1.397874 BFGS: 183 16:25:50 -1561.039031 1.518959 BFGS: 184 16:25:55 -1563.086120 1.653279 BFGS: 185 16:25:57 -1565.616189 1.800997 BFGS: 186 16:26:00 -1568.689963 1.960278 BFGS: 187 16:26:03 -1572.273440 2.123434 BFGS: 188 16:26:04 -1575.929371 2.264295 BFGS: 189 16:26:07 -1578.509623 2.342874 BFGS: 190 16:26:09 -1580.099841 2.376843 BFGS: 191 16:26:12 -1581.200155 2.391121 BFGS: 192 16:26:14 -1582.062593 2.396717 BFGS: 193 16:26:17 -1582.794112 2.398060 BFGS: 194 16:26:21 -1583.444428 2.397123 BFGS: 195 16:26:28 -1584.039610 2.394883 BFGS: 196 16:26:30 -1584.594839 2.391862 BFGS: 197 16:26:32 -1585.119738 2.388356 BFGS: 198 16:26:34 -1585.620818 2.384541 BFGS: 199 16:26:39 -1586.102713 2.380524 BFGS: 200 16:26:42 -1586.568847 2.376372 BFGS: 201 16:26:46 -1587.021825 2.372128 BFGS: 202 16:26:47 -1587.463676 2.367823 BFGS: 203 16:26:52 -1587.896007 2.363474 BFGS: 204 16:26:54 -1588.320113 2.359096 BFGS: 205 16:26:59 -1588.737047 2.354696 BFGS: 206 16:27:04 -1589.147681 2.350283 BFGS: 207 16:27:13 -1589.552737 2.345859 BFGS: 208 16:27:16 -1589.952823 2.341428 BFGS: 209 16:27:20 -1590.348454 2.336993 BFGS: 210 16:27:22 -1590.740069 2.332555 BFGS: 211 16:27:25 -1591.128045 2.328116 BFGS: 212 16:27:26 -1591.512707 2.323675 BFGS: 213 16:27:28 -1591.894338 2.319234 BFGS: 214 16:27:29 -1592.273186 2.314793 BFGS: 215 16:27:32 -1592.649468 2.310352 BFGS: 216 16:27:35 -1593.023377 2.305912 BFGS: 217 16:27:37 -1593.395083 2.301471 BFGS: 218 16:27:40 -1593.764737 2.297031 BFGS: 219 16:27:43 -1594.132475 2.292590 BFGS: 220 16:27:46 -1594.498418 2.288150 BFGS: 221 16:27:48 -1594.862678 2.283709 BFGS: 222 16:27:50 -1595.225352 2.279268 BFGS: 223 16:27:53 -1595.586531 2.274826 BFGS: 224 16:27:55 -1595.946295 2.270383 BFGS: 225 16:27:58 -1596.304720 2.265938 BFGS: 226 16:28:00 -1596.661873 2.261492 BFGS: 227 16:28:01 -1597.017817 2.257044 BFGS: 228 16:28:02 -1597.372609 2.252594 BFGS: 229 16:28:03 -1597.726300 2.248141 BFGS: 230 16:28:04 -1598.078940 2.243686 BFGS: 231 16:28:06 -1598.430571 2.239227 BFGS: 232 16:28:07 -1598.781236 2.234765 BFGS: 233 16:28:09 -1599.130973 2.230300 BFGS: 234 16:28:11 -1599.479816 2.225830 BFGS: 235 16:28:13 -1599.827797 2.221357 BFGS: 236 16:28:17 -1600.174948 2.224587 BFGS: 237 16:28:19 -1600.521295 2.232646 BFGS: 238 16:28:25 -1600.866865 2.240436 BFGS: 239 16:28:35 -1601.211681 2.247966 BFGS: 240 16:28:41 -1601.555765 2.255244 BFGS: 241 16:28:51 -1601.899139 2.262277 BFGS: 242 16:28:54 -1602.241822 2.269073 BFGS: 243 16:28:58 -1602.583831 2.275639 BFGS: 244 16:29:01 -1602.925182 2.281980 BFGS: 245 16:29:03 -1603.265892 2.288104 BFGS: 246 16:29:11 -1603.605974 2.294017 BFGS: 247 16:29:19 -1603.945441 2.299723 BFGS: 248 16:29:22 -1604.284305 2.305229 BFGS: 249 16:29:28 -1604.622578 2.310539 BFGS: 250 16:29:31 -1604.960270 2.315658 BFGS: 251 16:29:36 -1605.297390 2.320591 BFGS: 252 16:29:40 -1605.633947 2.325342 BFGS: 253 16:29:42 -1605.969949 2.329915 BFGS: 254 16:29:43 -1606.305404 2.334315 BFGS: 255 16:29:45 -1606.640317 2.338545 BFGS: 256 16:29:47 -1606.974696 2.342609 BFGS: 257 16:29:49 -1607.308544 2.346510 BFGS: 258 16:29:53 -1607.641869 2.350251 BFGS: 259 16:29:56 -1607.974673 2.353837 BFGS: 260 16:30:00 -1608.306960 2.357269 BFGS: 261 16:30:02 -1608.638735 2.360550 BFGS: 262 16:30:04 -1608.970000 2.363684 BFGS: 263 16:30:07 -1609.300758 2.366673 BFGS: 264 16:30:09 -1609.631010 2.369520 BFGS: 265 16:30:11 -1609.960759 2.372226 BFGS: 266 16:30:14 -1610.290006 2.374795 BFGS: 267 16:30:18 -1610.618752 2.377228 BFGS: 268 16:30:21 -1610.946999 2.379528 BFGS: 269 16:30:23 -1611.274745 2.381696 BFGS: 270 16:30:25 -1611.601993 2.383735 BFGS: 271 16:30:26 -1611.928741 2.385646 BFGS: 272 16:30:27 -1612.254989 2.387431 BFGS: 273 16:30:30 -1612.580737 2.389093 BFGS: 274 16:30:32 -1612.905984 2.390632 BFGS: 275 16:30:36 -1613.230728 2.392050 BFGS: 276 16:30:38 -1613.554969 2.393349 BFGS: 277 16:30:41 -1613.878704 2.394529 BFGS: 278 16:30:43 -1614.201933 2.395594 BFGS: 279 16:30:45 -1614.524653 2.396543 BFGS: 280 16:30:50 -1614.846862 2.397378 BFGS: 281 16:30:52 -1615.168558 2.398101 BFGS: 282 16:30:57 -1615.489739 2.398712 BFGS: 283 16:30:59 -1615.810402 2.399212 BFGS: 284 16:31:01 -1616.130543 2.399604 BFGS: 285 16:31:03 -1616.450162 2.399887 BFGS: 286 16:31:06 -1616.769253 2.400063 BFGS: 287 16:31:08 -1617.087815 2.400133 BFGS: 288 16:31:11 -1617.405844 2.400098 BFGS: 289 16:31:15 -1617.723336 2.399959 BFGS: 290 16:31:16 -1618.040289 2.399716 BFGS: 291 16:31:18 -1618.356699 2.399371 BFGS: 292 16:31:20 -1618.672561 2.398924 BFGS: 293 16:31:23 -1618.987873 2.398377 BFGS: 294 16:31:25 -1619.302630 2.397729 BFGS: 295 16:31:28 -1619.616829 2.396982 BFGS: 296 16:31:29 -1619.930465 2.396137 BFGS: 297 16:31:32 -1620.243534 2.395194 BFGS: 298 16:31:35 -1620.556032 2.394154 BFGS: 299 16:31:37 -1620.867955 2.393017 BFGS: 300 16:31:40 -1621.179299 2.391785 BFGS: 301 16:31:47 -1621.490059 2.390458 BFGS: 302 16:31:48 -1621.800230 2.389036 BFGS: 303 16:31:51 -1622.109808 2.387521 BFGS: 304 16:31:55 -1622.418789 2.385912 BFGS: 305 16:31:57 -1622.727168 2.384211 BFGS: 306 16:31:59 -1623.034941 2.382417 BFGS: 307 16:32:01 -1623.342101 2.380532 BFGS: 308 16:32:04 -1623.648646 2.378556 BFGS: 309 16:32:06 -1623.954569 2.376489 BFGS: 310 16:32:08 -1624.259866 2.374332 BFGS: 311 16:32:10 -1624.564532 2.372086 BFGS: 312 16:32:12 -1624.868563 2.369751 BFGS: 313 16:32:14 -1625.171952 2.367327 BFGS: 314 16:32:18 -1625.474696 2.364816 BFGS: 315 16:32:21 -1625.776789 2.362217 BFGS: 316 16:32:25 -1626.078225 2.359531 BFGS: 317 16:32:28 -1626.379001 2.356758 BFGS: 318 16:32:29 -1626.679110 2.353900 BFGS: 319 16:32:30 -1626.978548 2.350955 BFGS: 320 16:32:31 -1627.277309 2.347926 BFGS: 321 16:32:35 -1627.575388 2.344811 BFGS: 322 16:32:38 -1627.872780 2.341613 BFGS: 323 16:32:40 -1628.169480 2.338330 BFGS: 324 16:32:42 -1628.465482 2.334964 BFGS: 325 16:32:44 -1628.760781 2.331516 BFGS: 326 16:32:46 -1629.055371 2.327984 BFGS: 327 16:32:47 -1629.349248 2.324370 BFGS: 328 16:32:49 -1629.642406 2.320674 BFGS: 329 16:32:50 -1629.934839 2.316897 BFGS: 330 16:32:52 -1630.226542 2.313039 BFGS: 331 16:32:54 -1630.517510 2.309100 BFGS: 332 16:32:56 -1630.807737 2.305080 BFGS: 333 16:33:01 -1631.097218 2.300980 BFGS: 334 16:33:04 -1631.385948 2.296801 BFGS: 335 16:33:10 -1631.673920 2.292543 BFGS: 336 16:33:12 -1631.961129 2.288206 BFGS: 337 16:33:15 -1632.247571 2.283790 BFGS: 338 16:33:17 -1632.533239 2.279296 BFGS: 339 16:33:19 -1632.818127 2.274725 BFGS: 340 16:33:23 -1633.102231 2.270077 BFGS: 341 16:33:26 -1633.385545 2.265351 BFGS: 342 16:33:29 -1633.668064 2.260549 BFGS: 343 16:33:33 -1633.949781 2.255670 BFGS: 344 16:33:37 -1634.230692 2.250716 BFGS: 345 16:33:40 -1634.510790 2.245686 BFGS: 346 16:33:44 -1634.790070 2.240580 BFGS: 347 16:33:47 -1635.068527 2.235400 BFGS: 348 16:33:49 -1635.346155 2.230146 BFGS: 349 16:33:50 -1635.622948 2.224817 BFGS: 350 16:33:52 -1635.898901 2.219415 BFGS: 351 16:33:54 -1636.174008 2.213939 BFGS: 352 16:33:55 -1636.448264 2.208390 BFGS: 353 16:33:56 -1636.721663 2.202767 BFGS: 354 16:33:58 -1636.994199 2.197072 BFGS: 355 16:34:00 -1637.265867 2.191305 BFGS: 356 16:34:03 -1637.536662 2.185467 BFGS: 357 16:34:06 -1637.806577 2.179556 BFGS: 358 16:34:07 -1638.075607 2.173575 BFGS: 359 16:34:10 -1638.343747 2.167523 BFGS: 360 16:34:12 -1638.610991 2.161401 BFGS: 361 16:34:14 -1638.877332 2.155208 BFGS: 362 16:34:17 -1639.142767 2.148946 BFGS: 363 16:34:19 -1639.407289 2.142614 BFGS: 364 16:34:21 -1639.670892 2.136212 BFGS: 365 16:34:23 -1639.933570 2.129742 BFGS: 366 16:34:25 -1640.195320 2.123204 BFGS: 367 16:34:26 -1640.456133 2.116597 BFGS: 368 16:34:28 -1640.716006 2.109922 BFGS: 369 16:34:31 -1640.974932 2.103180 BFGS: 370 16:34:32 -1641.232906 2.096371 BFGS: 371 16:34:34 -1641.489922 2.089494 BFGS: 372 16:34:36 -1641.745975 2.082552 BFGS: 373 16:34:37 -1642.001058 2.075542 BFGS: 374 16:34:39 -1642.255167 2.068467 BFGS: 375 16:34:41 -1642.508296 2.061327 BFGS: 376 16:34:44 -1642.760438 2.054120 BFGS: 377 16:34:45 -1643.011589 2.046849 BFGS: 378 16:34:47 -1643.261743 2.039513 BFGS: 379 16:34:48 -1643.510895 2.032113 BFGS: 380 16:34:52 -1643.759038 2.024649 BFGS: 381 16:34:55 -1644.006167 2.017120 BFGS: 382 16:34:58 -1644.252277 2.009529 BFGS: 383 16:35:01 -1644.497361 2.001874 BFGS: 384 16:35:03 -1644.741415 1.994156 BFGS: 385 16:35:05 -1644.984433 1.986376 BFGS: 386 16:35:06 -1645.226408 1.978533 BFGS: 387 16:35:07 -1645.467336 1.970629 BFGS: 388 16:35:09 -1645.707211 1.962663 BFGS: 389 16:35:10 -1645.946027 1.954636 BFGS: 390 16:35:12 -1646.183779 1.946548 BFGS: 391 16:35:13 -1646.420461 1.938399 BFGS: 392 16:35:15 -1646.656068 1.930190 BFGS: 393 16:35:16 -1646.890593 1.921920 BFGS: 394 16:35:18 -1647.124032 1.913591 BFGS: 395 16:35:20 -1647.356378 1.905202 BFGS: 396 16:35:22 -1647.587627 1.896754 BFGS: 397 16:35:24 -1647.817772 1.888247 BFGS: 398 16:35:25 -1648.046808 1.879681 BFGS: 399 16:35:27 -1648.274729 1.871057 BFGS: 400 16:35:30 -1648.501530 1.862375 BFGS: 401 16:35:32 -1648.727205 1.853635 BFGS: 402 16:35:34 -1648.951749 1.844838 BFGS: 403 16:35:35 -1649.175156 1.835983 BFGS: 404 16:35:37 -1649.397420 1.827072 BFGS: 405 16:35:38 -1649.618536 1.818104 BFGS: 406 16:35:39 -1649.838498 1.809080 BFGS: 407 16:35:42 -1650.057301 1.800000 BFGS: 408 16:35:45 -1650.274939 1.790864 BFGS: 409 16:35:46 -1650.491406 1.781673 BFGS: 410 16:35:49 -1650.706697 1.772427 BFGS: 411 16:35:50 -1650.920806 1.763126 BFGS: 412 16:35:52 -1651.133728 1.753770 BFGS: 413 16:35:54 -1651.345457 1.744360 BFGS: 414 16:35:55 -1651.555987 1.734896 BFGS: 415 16:35:57 -1651.765313 1.725378 BFGS: 416 16:35:59 -1651.973429 1.715806 BFGS: 417 16:36:00 -1652.180330 1.706181 BFGS: 418 16:36:02 -1652.386010 1.696504 BFGS: 419 16:36:04 -1652.590463 1.686774 BFGS: 420 16:36:05 -1652.793684 1.676992 BFGS: 421 16:36:07 -1652.995667 1.667157 BFGS: 422 16:36:08 -1653.196407 1.657271 BFGS: 423 16:36:09 -1653.395897 1.647334 BFGS: 424 16:36:11 -1653.594133 1.637345 BFGS: 425 16:36:12 -1653.791109 1.627305 BFGS: 426 16:36:13 -1653.986819 1.617214 BFGS: 427 16:36:15 -1654.181257 1.607074 BFGS: 428 16:36:16 -1654.374418 1.596883 BFGS: 429 16:36:18 -1654.566296 1.586642 BFGS: 430 16:36:21 -1654.756885 1.576352 BFGS: 431 16:36:32 -1654.946180 1.566012 BFGS: 432 16:36:35 -1655.134176 1.555623 BFGS: 433 16:36:38 -1655.320865 1.545186 BFGS: 434 16:36:40 -1655.506244 1.534700 BFGS: 435 16:36:42 -1655.690306 1.524165 BFGS: 436 16:36:43 -1655.873045 1.513583 BFGS: 437 16:36:45 -1656.054456 1.502953 BFGS: 438 16:36:46 -1656.234533 1.492275 BFGS: 439 16:36:48 -1656.413271 1.481551 BFGS: 440 16:36:49 -1656.590663 1.470779 BFGS: 441 16:36:50 -1656.766704 1.459961 BFGS: 442 16:36:51 -1656.941389 1.449096 BFGS: 443 16:36:52 -1657.114711 1.438186 BFGS: 444 16:36:55 -1657.286664 1.427229 BFGS: 445 16:36:57 -1657.457244 1.416227 BFGS: 446 16:36:59 -1657.626444 1.405179 BFGS: 447 16:37:00 -1657.794259 1.394087 BFGS: 448 16:37:02 -1657.960682 1.382950 BFGS: 449 16:37:05 -1658.125708 1.371768 BFGS: 450 16:37:07 -1658.289332 1.360542 BFGS: 451 16:37:10 -1658.451546 1.349271 BFGS: 452 16:37:11 -1658.612347 1.337957 BFGS: 453 16:37:12 -1658.771727 1.326599 BFGS: 454 16:37:14 -1658.929680 1.315198 BFGS: 455 16:37:16 -1659.086202 1.303754 BFGS: 456 16:37:18 -1659.241286 1.292267 BFGS: 457 16:37:19 -1659.394926 1.280737 BFGS: 458 16:37:20 -1659.547117 1.269165 BFGS: 459 16:37:22 -1659.697852 1.257551 BFGS: 460 16:37:24 -1659.847125 1.245896 BFGS: 461 16:37:25 -1659.994932 1.234199 BFGS: 462 16:37:27 -1660.141264 1.222460 BFGS: 463 16:37:28 -1660.286118 1.210681 BFGS: 464 16:37:30 -1660.429486 1.198861 BFGS: 465 16:37:31 -1660.571363 1.187000 BFGS: 466 16:37:33 -1660.711743 1.175099 BFGS: 467 16:37:35 -1660.850619 1.163158 BFGS: 468 16:37:37 -1660.987986 1.151177 BFGS: 469 16:37:38 -1661.123837 1.139157 BFGS: 470 16:37:39 -1661.258167 1.127097 BFGS: 471 16:37:40 -1661.390969 1.114997 BFGS: 472 16:37:42 -1661.522237 1.102859 BFGS: 473 16:37:43 -1661.651965 1.090682 BFGS: 474 16:37:46 -1661.780147 1.078467 BFGS: 475 16:37:48 -1661.906777 1.066214 BFGS: 476 16:37:50 -1662.031848 1.053922 BFGS: 477 16:37:52 -1662.155354 1.041594 BFGS: 478 16:37:54 -1662.277289 1.029228 BFGS: 479 16:37:55 -1662.397646 1.016825 BFGS: 480 16:37:57 -1662.516420 1.004384 BFGS: 481 16:37:58 -1662.633604 0.991907 BFGS: 482 16:38:00 -1662.749191 0.979394 BFGS: 483 16:38:03 -1662.863175 0.966843 BFGS: 484 16:38:06 -1662.975550 0.954257 BFGS: 485 16:38:07 -1663.086309 0.941634 BFGS: 486 16:38:08 -1663.195445 0.928976 BFGS: 487 16:38:09 -1663.302952 0.916282 BFGS: 488 16:38:11 -1663.408824 0.903554 BFGS: 489 16:38:12 -1663.513054 0.890790 BFGS: 490 16:38:14 -1663.615635 0.877992 BFGS: 491 16:38:15 -1663.716560 0.865159 BFGS: 492 16:38:17 -1663.815823 0.852291 BFGS: 493 16:38:18 -1663.913417 0.839389 BFGS: 494 16:38:20 -1664.009335 0.826454 BFGS: 495 16:38:22 -1664.103571 0.813484 BFGS: 496 16:38:23 -1664.196117 0.800481 BFGS: 497 16:38:26 -1664.286966 0.787443 BFGS: 498 16:38:30 -1664.376111 0.774373 BFGS: 499 16:38:32 -1664.463546 0.761269 BFGS: 500 16:38:35 -1664.549262 0.748133 BFGS: 501 16:38:40 -1664.633254 0.734963 BFGS: 502 16:38:42 -1664.715513 0.721761 BFGS: 503 16:38:44 -1664.796033 0.708526 BFGS: 504 16:38:45 -1664.874806 0.695259 BFGS: 505 16:38:46 -1664.951824 0.681960 BFGS: 506 16:38:48 -1665.027080 0.668628 BFGS: 507 16:38:51 -1665.100567 0.655264 BFGS: 508 16:38:52 -1665.172277 0.641868 BFGS: 509 16:38:53 -1665.242202 0.628440 BFGS: 510 16:38:56 -1665.310334 0.614980 BFGS: 511 16:38:58 -1665.376665 0.601489 BFGS: 512 16:39:00 -1665.441188 0.587965 BFGS: 513 16:39:02 -1665.503894 0.574410 BFGS: 514 16:39:04 -1665.564775 0.560823 BFGS: 515 16:39:06 -1665.623823 0.547203 BFGS: 516 16:39:07 -1665.681029 0.533552 BFGS: 517 16:39:09 -1665.736384 0.519868 BFGS: 518 16:39:10 -1665.789881 0.506152 BFGS: 519 16:39:13 -1665.841509 0.492403 BFGS: 520 16:39:17 -1665.891261 0.478621 BFGS: 521 16:39:18 -1665.939127 0.464806 BFGS: 522 16:39:21 -1665.985098 0.450958 BFGS: 523 16:39:23 -1666.029164 0.437076 BFGS: 524 16:39:24 -1666.071316 0.423159 BFGS: 525 16:39:27 -1666.111543 0.409208 BFGS: 526 16:39:30 -1666.149836 0.395220 BFGS: 527 16:39:32 -1666.186184 0.381195 BFGS: 528 16:39:33 -1666.220577 0.367132 BFGS: 529 16:39:35 -1666.253003 0.353030 BFGS: 530 16:39:36 -1666.283452 0.338886 BFGS: 531 16:39:39 -1666.311911 0.324700 BFGS: 532 16:39:44 -1666.338370 0.310469 BFGS: 533 16:39:53 -1666.362815 0.296189 BFGS: 534 16:40:01 -1666.385234 0.281859 BFGS: 535 16:40:06 -1666.405613 0.267473 BFGS: 536 16:40:13 -1666.423939 0.253025 BFGS: 537 16:40:16 -1666.440197 0.238509 BFGS: 538 16:40:19 -1666.454373 0.223913 BFGS: 539 16:40:24 -1666.466452 0.209223 BFGS: 540 16:40:26 -1666.476419 0.194416 BFGS: 541 16:40:28 -1666.484260 0.179455 BFGS: 542 16:40:30 -1666.489971 0.164271 BFGS: 543 16:40:32 -1666.493566 0.148706 BFGS: 544 16:40:34 -1666.495149 0.133920 BFGS: 545 16:40:36 -1666.495789 0.130166 BFGS: 546 16:40:44 -1666.500454 0.108397 BFGS: 547 16:40:51 -1666.506899 0.084442 BFGS: 548 16:40:54 -1666.513915 0.064365 BFGS: 549 16:40:56 -1666.518156 0.055336 BFGS: 550 16:41:01 -1666.520945 0.047611 BFGS: 551 16:41:04 -1666.522416 0.041296 BFGS: 552 16:41:07 -1666.522681 0.031301 BFGS: 553 16:41:08 -1666.522761 0.030013 BFGS: 554 16:41:11 -1666.522891 0.014951 BFGS: 555 16:41:13 -1666.522970 0.004201 BFGS: 556 16:41:16 -1666.522995 0.002436 BFGS: 557 16:41:19 -1666.523003 0.002375 BFGS: 558 16:41:21 -1666.523008 0.001573 BFGS: 559 16:41:22 -1666.523010 0.000456 BFGS: 560 16:41:28 -1666.523010 0.000106 BFGS: 561 16:41:33 -1666.523010 0.000085 BFGS: 562 16:41:35 -1666.523010 0.000044 BFGS: 563 16:41:37 -1666.523010 0.000009 BFGS: 564 16:41:40 -1666.523010 0.000002 BFGS: 565 16:41:42 -1666.523010 0.000001 BFGS: 566 16:41:44 -1666.523010 0.000000 BFGS: 567 16:41:46 -1666.523010 0.000000 BFGS: 568 16:41:49 -1666.523010 0.000000 BFGS: 569 16:41:52 -1666.523010 0.000000 Minimization converged after 569 steps. Maximum force component: 1.0750106095605291e-08 eV/Angstrom Maximum stress component: 4.245939571891232e-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 = [[3.45251291e-35 5.64532891e-02 7.51564208e-01] [1.59562192e-34 9.43546711e-01 7.51564208e-01] [5.15519445e-35 5.64532891e-02 2.48435792e-01] [6.07037784e-35 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 1.09744619e-34] [5.64532891e-02 2.48435792e-01 0.00000000e+00] [9.43546711e-01 2.48435792e-01 1.52776579e-34] [0.00000000e+00 5.56453289e-01 2.51564208e-01] [1.02682965e-34 4.43546711e-01 2.51564208e-01] [9.85903202e-35 5.56453289e-01 7.48435792e-01] [6.89772852e-35 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 6.68048130e-36] [4.43546711e-01 2.51564208e-01 9.58119852e-35] [5.56453289e-01 7.48435792e-01 0.00000000e+00] [4.43546711e-01 7.48435792e-01 1.38926045e-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([[13.319988437630213, 1.0671275412936506e-36, 0.0], [9.029306943941646e-37, 13.319988437630213, 0.0], [0.0, 0.0, 13.319988437630213]]) forces = [[ 4.10781328e-47 6.05982560e-10 -4.39503677e-09] [ 1.75126969e-30 -6.05982560e-10 -4.39503677e-09] [-1.75126969e-30 6.05982560e-10 4.39503677e-09] [-4.10781328e-47 -6.05982560e-10 4.39503677e-09] [-4.39503677e-09 -3.52107271e-46 6.05982560e-10] [-4.39503677e-09 -3.52107271e-46 -6.05982560e-10] [ 4.39503677e-09 -3.50253938e-30 6.05982560e-10] [ 4.39503677e-09 3.52107271e-46 -6.05982560e-10] [ 6.05982560e-10 -4.39503677e-09 0.00000000e+00] [-6.05982560e-10 -4.39503677e-09 0.00000000e+00] [ 6.05982560e-10 4.39503677e-09 -3.50253938e-30] [-6.05982560e-10 4.39503677e-09 0.00000000e+00] [-1.75126969e-30 6.05982560e-10 -4.39503677e-09] [ 3.50253938e-30 -6.05982560e-10 -4.39503677e-09] [ 3.50253938e-30 6.05982560e-10 4.39503677e-09] [-4.10781328e-47 -6.05982560e-10 4.39503677e-09] [-4.39503677e-09 -3.52107271e-46 6.05982560e-10] [-4.39503677e-09 -3.52107271e-46 -6.05982560e-10] [ 4.39503677e-09 -3.50253938e-30 6.05982560e-10] [ 4.39503677e-09 3.52107271e-46 -6.05982560e-10] [ 6.05982560e-10 -4.39503677e-09 0.00000000e+00] [-6.05982560e-10 -4.39503677e-09 0.00000000e+00] [ 6.05982560e-10 4.39503677e-09 -1.75126969e-30] [-6.05982560e-10 4.39503677e-09 -1.75126969e-30] [ 4.10781328e-47 6.05982560e-10 -4.39503677e-09] [ 3.50253938e-30 -6.05982560e-10 -4.39503677e-09] [ 3.50253938e-30 6.05982560e-10 4.39503677e-09] [-4.10781328e-47 -6.05982560e-10 4.39503677e-09] [-4.39503677e-09 -3.52107271e-46 6.05982560e-10] [-4.39503677e-09 -3.52107271e-46 -6.05982560e-10] [ 4.39503677e-09 -3.50253938e-30 6.05982560e-10] [ 4.39503677e-09 3.52107271e-46 -6.05982560e-10] [ 6.05982560e-10 -4.39503677e-09 0.00000000e+00] [-6.05982560e-10 -4.39503677e-09 0.00000000e+00] [ 6.05982560e-10 4.39503677e-09 -1.75126969e-30] [-6.05982560e-10 4.39503677e-09 1.75126969e-30] [-3.50253938e-30 6.05982560e-10 -4.39503677e-09] [ 3.50253938e-30 -6.05982560e-10 -4.39503677e-09] [-3.50253938e-30 6.05982560e-10 4.39503677e-09] [-4.10781328e-47 -6.05982560e-10 4.39503677e-09] [-4.39503677e-09 -3.52107271e-46 6.05982560e-10] [-4.39503677e-09 -3.52107271e-46 -6.05982560e-10] [ 4.39503677e-09 -3.50253938e-30 6.05982560e-10] [ 4.39503677e-09 3.52107271e-46 -6.05982560e-10] [ 6.05982560e-10 -4.39503677e-09 0.00000000e+00] [-6.05982560e-10 -4.39503677e-09 0.00000000e+00] [ 6.05982560e-10 4.39503677e-09 -3.50253938e-30] [-6.05982560e-10 4.39503677e-09 0.00000000e+00] [-8.10899327e-09 2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 -2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 -2.14172102e-09 -3.10472916e-09] [ 3.10472916e-09 -8.10899327e-09 2.14172102e-09] [ 3.10472916e-09 8.10899327e-09 -2.14172102e-09] [-3.10472916e-09 8.10899327e-09 2.14172102e-09] [-3.10472916e-09 -8.10899327e-09 -2.14172102e-09] [ 2.14172102e-09 3.10472916e-09 -8.10899327e-09] [-2.14172102e-09 3.10472916e-09 8.10899327e-09] [ 2.14172102e-09 -3.10472916e-09 8.10899327e-09] [-2.14172102e-09 -3.10472916e-09 -8.10899327e-09] [-8.10899327e-09 2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 -2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 -2.14172102e-09 -3.10472916e-09] [ 3.10472916e-09 -8.10899327e-09 2.14172102e-09] [ 3.10472916e-09 8.10899327e-09 -2.14172102e-09] [-3.10472916e-09 8.10899327e-09 2.14172102e-09] [-3.10472916e-09 -8.10899327e-09 -2.14172102e-09] [ 2.14172102e-09 3.10472916e-09 -8.10899327e-09] [-2.14172102e-09 3.10472916e-09 8.10899327e-09] [ 2.14172102e-09 -3.10472916e-09 8.10899327e-09] [-2.14172102e-09 -3.10472916e-09 -8.10899327e-09] [-8.10899327e-09 2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 -2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 -2.14172102e-09 -3.10472916e-09] [ 3.10472916e-09 -8.10899327e-09 2.14172102e-09] [ 3.10472916e-09 8.10899327e-09 -2.14172102e-09] [-3.10472916e-09 8.10899327e-09 2.14172102e-09] [-3.10472916e-09 -8.10899327e-09 -2.14172102e-09] [ 2.14172102e-09 3.10472916e-09 -8.10899327e-09] [-2.14172102e-09 3.10472916e-09 8.10899327e-09] [ 2.14172102e-09 -3.10472916e-09 8.10899327e-09] [-2.14172102e-09 -3.10472916e-09 -8.10899327e-09] [-8.10899327e-09 2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 -2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 -2.14172102e-09 -3.10472916e-09] [ 3.10472916e-09 -8.10899327e-09 2.14172102e-09] [ 3.10472916e-09 8.10899327e-09 -2.14172102e-09] [-3.10472916e-09 8.10899327e-09 2.14172102e-09] [-3.10472916e-09 -8.10899327e-09 -2.14172102e-09] [ 2.14172102e-09 3.10472916e-09 -8.10899327e-09] [-2.14172102e-09 3.10472916e-09 8.10899327e-09] [ 2.14172102e-09 -3.10472916e-09 8.10899327e-09] [-2.14172102e-09 -3.10472916e-09 -8.10899327e-09] [ 8.10899327e-09 -2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 -2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 2.14172102e-09 3.10472916e-09] [-3.10472916e-09 8.10899327e-09 -2.14172102e-09] [-3.10472916e-09 -8.10899327e-09 2.14172102e-09] [ 3.10472916e-09 -8.10899327e-09 -2.14172102e-09] [ 3.10472916e-09 8.10899327e-09 2.14172102e-09] [-2.14172102e-09 -3.10472916e-09 8.10899327e-09] [ 2.14172102e-09 -3.10472916e-09 -8.10899327e-09] [-2.14172102e-09 3.10472916e-09 -8.10899327e-09] [ 2.14172102e-09 3.10472916e-09 8.10899327e-09] [ 8.10899327e-09 -2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 -2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 2.14172102e-09 3.10472916e-09] [-3.10472916e-09 8.10899327e-09 -2.14172102e-09] [-3.10472916e-09 -8.10899327e-09 2.14172102e-09] [ 3.10472916e-09 -8.10899327e-09 -2.14172102e-09] [ 3.10472916e-09 8.10899327e-09 2.14172102e-09] [-2.14172102e-09 -3.10472916e-09 8.10899327e-09] [ 2.14172102e-09 -3.10472916e-09 -8.10899327e-09] [-2.14172102e-09 3.10472916e-09 -8.10899327e-09] [ 2.14172102e-09 3.10472916e-09 8.10899327e-09] [ 8.10899327e-09 -2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 -2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 2.14172102e-09 3.10472916e-09] [-3.10472916e-09 8.10899327e-09 -2.14172102e-09] [-3.10472916e-09 -8.10899327e-09 2.14172102e-09] [ 3.10472916e-09 -8.10899327e-09 -2.14172102e-09] [ 3.10472916e-09 8.10899327e-09 2.14172102e-09] [-2.14172102e-09 -3.10472916e-09 8.10899327e-09] [ 2.14172102e-09 -3.10472916e-09 -8.10899327e-09] [-2.14172102e-09 3.10472916e-09 -8.10899327e-09] [ 2.14172102e-09 3.10472916e-09 8.10899327e-09] [ 8.10899327e-09 -2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 2.14172102e-09 -3.10472916e-09] [-8.10899327e-09 -2.14172102e-09 3.10472916e-09] [ 8.10899327e-09 2.14172102e-09 3.10472916e-09] [-3.10472916e-09 8.10899327e-09 -2.14172102e-09] [-3.10472916e-09 -8.10899327e-09 2.14172102e-09] [ 3.10472916e-09 -8.10899327e-09 -2.14172102e-09] [ 3.10472916e-09 8.10899327e-09 2.14172102e-09] [-2.14172102e-09 -3.10472916e-09 8.10899327e-09] [ 2.14172102e-09 -3.10472916e-09 -8.10899327e-09] [-2.14172102e-09 3.10472916e-09 -8.10899327e-09] [ 2.14172102e-09 3.10472916e-09 8.10899327e-09] [ 1.07501061e-08 8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 -8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 -8.75190396e-10 1.42475426e-09] [-1.42475426e-09 1.07501061e-08 8.75190396e-10] [-1.42475426e-09 -1.07501061e-08 -8.75190396e-10] [ 1.42475426e-09 -1.07501061e-08 8.75190396e-10] [ 1.42475426e-09 1.07501061e-08 -8.75190396e-10] [ 8.75190396e-10 -1.42475426e-09 1.07501061e-08] [-8.75190396e-10 -1.42475426e-09 -1.07501061e-08] [ 8.75190396e-10 1.42475426e-09 -1.07501061e-08] [-8.75190396e-10 1.42475426e-09 1.07501061e-08] [ 1.07501061e-08 8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 -8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 -8.75190396e-10 1.42475426e-09] [-1.42475426e-09 1.07501061e-08 8.75190396e-10] [-1.42475426e-09 -1.07501061e-08 -8.75190396e-10] [ 1.42475426e-09 -1.07501061e-08 8.75190396e-10] [ 1.42475426e-09 1.07501061e-08 -8.75190396e-10] [ 8.75190396e-10 -1.42475426e-09 1.07501061e-08] [-8.75190396e-10 -1.42475426e-09 -1.07501061e-08] [ 8.75190396e-10 1.42475426e-09 -1.07501061e-08] [-8.75190396e-10 1.42475426e-09 1.07501061e-08] [ 1.07501061e-08 8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 -8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 -8.75190396e-10 1.42475426e-09] [-1.42475426e-09 1.07501061e-08 8.75190396e-10] [-1.42475426e-09 -1.07501061e-08 -8.75190396e-10] [ 1.42475426e-09 -1.07501061e-08 8.75190396e-10] [ 1.42475426e-09 1.07501061e-08 -8.75190396e-10] [ 8.75190396e-10 -1.42475426e-09 1.07501061e-08] [-8.75190396e-10 -1.42475426e-09 -1.07501061e-08] [ 8.75190396e-10 1.42475426e-09 -1.07501061e-08] [-8.75190396e-10 1.42475426e-09 1.07501061e-08] [ 1.07501061e-08 8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 -8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 -8.75190396e-10 1.42475426e-09] [-1.42475426e-09 1.07501061e-08 8.75190396e-10] [-1.42475426e-09 -1.07501061e-08 -8.75190396e-10] [ 1.42475426e-09 -1.07501061e-08 8.75190396e-10] [ 1.42475426e-09 1.07501061e-08 -8.75190396e-10] [ 8.75190396e-10 -1.42475426e-09 1.07501061e-08] [-8.75190396e-10 -1.42475426e-09 -1.07501061e-08] [ 8.75190396e-10 1.42475426e-09 -1.07501061e-08] [-8.75190396e-10 1.42475426e-09 1.07501061e-08] [-1.07501061e-08 -8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 -8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 8.75190396e-10 -1.42475426e-09] [ 1.42475426e-09 -1.07501061e-08 -8.75190396e-10] [ 1.42475426e-09 1.07501061e-08 8.75190396e-10] [-1.42475426e-09 1.07501061e-08 -8.75190396e-10] [-1.42475426e-09 -1.07501061e-08 8.75190396e-10] [-8.75190396e-10 1.42475426e-09 -1.07501061e-08] [ 8.75190396e-10 1.42475426e-09 1.07501061e-08] [-8.75190396e-10 -1.42475426e-09 1.07501061e-08] [ 8.75190396e-10 -1.42475426e-09 -1.07501061e-08] [-1.07501061e-08 -8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 -8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 8.75190396e-10 -1.42475426e-09] [ 1.42475426e-09 -1.07501061e-08 -8.75190396e-10] [ 1.42475426e-09 1.07501061e-08 8.75190396e-10] [-1.42475426e-09 1.07501061e-08 -8.75190396e-10] [-1.42475426e-09 -1.07501061e-08 8.75190396e-10] [-8.75190396e-10 1.42475426e-09 -1.07501061e-08] [ 8.75190396e-10 1.42475426e-09 1.07501061e-08] [-8.75190396e-10 -1.42475426e-09 1.07501061e-08] [ 8.75190396e-10 -1.42475426e-09 -1.07501061e-08] [-1.07501061e-08 -8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 -8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 8.75190396e-10 -1.42475426e-09] [ 1.42475426e-09 -1.07501061e-08 -8.75190396e-10] [ 1.42475426e-09 1.07501061e-08 8.75190396e-10] [-1.42475426e-09 1.07501061e-08 -8.75190396e-10] [-1.42475426e-09 -1.07501061e-08 8.75190396e-10] [-8.75190396e-10 1.42475426e-09 -1.07501061e-08] [ 8.75190396e-10 1.42475426e-09 1.07501061e-08] [-8.75190396e-10 -1.42475426e-09 1.07501061e-08] [ 8.75190396e-10 -1.42475426e-09 -1.07501061e-08] [-1.07501061e-08 -8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 8.75190396e-10 1.42475426e-09] [ 1.07501061e-08 -8.75190396e-10 -1.42475426e-09] [-1.07501061e-08 8.75190396e-10 -1.42475426e-09] [ 1.42475426e-09 -1.07501061e-08 -8.75190396e-10] [ 1.42475426e-09 1.07501061e-08 8.75190396e-10] [-1.42475426e-09 1.07501061e-08 -8.75190396e-10] [-1.42475426e-09 -1.07501061e-08 8.75190396e-10] [-8.75190396e-10 1.42475426e-09 -1.07501061e-08] [ 8.75190396e-10 1.42475426e-09 1.07501061e-08] [-8.75190396e-10 -1.42475426e-09 1.07501061e-08] [ 8.75190396e-10 -1.42475426e-09 -1.07501061e-08]] stress = [4.24593957e-11 4.24593957e-11 4.24593957e-11 0.00000000e+00 0.00000000e+00 7.41039721e-34] energy per atom = -6.943845875381078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0