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 17:34:07 -1331.064133 8.863937 BFGS: 1 17:34:08 -1232.109734 34.231044 BFGS: 2 17:34:08 -1353.709174 22.514502 BFGS: 3 17:34:09 -1418.927237 16.768508 BFGS: 4 17:34:10 -1454.724280 14.801916 BFGS: 5 17:34:12 -1491.630023 9.762160 BFGS: 6 17:34:14 -1514.801954 7.243385 BFGS: 7 17:34:16 -1530.060673 4.572461 BFGS: 8 17:34:18 -1541.393788 2.845730 BFGS: 9 17:34:19 -1546.918405 1.352454 BFGS: 10 17:34:21 -1548.057098 0.452857 BFGS: 11 17:34:24 -1548.113170 0.213190 BFGS: 12 17:34:26 -1548.133587 0.070178 BFGS: 13 17:34:28 -1548.141532 0.058051 BFGS: 14 17:34:34 -1548.145552 0.066128 BFGS: 15 17:34:36 -1548.150753 0.064605 BFGS: 16 17:34:38 -1548.155852 0.044239 BFGS: 17 17:34:45 -1548.158627 0.048826 BFGS: 18 17:34:47 -1548.159359 0.055362 BFGS: 19 17:34:49 -1548.159645 0.058164 BFGS: 20 17:34:52 -1548.160140 0.061094 BFGS: 21 17:34:57 -1548.161234 0.064677 BFGS: 22 17:35:00 -1548.163805 0.069337 BFGS: 23 17:35:02 -1548.168751 0.121056 BFGS: 24 17:35:05 -1548.174171 0.157636 BFGS: 25 17:35:07 -1548.180115 0.185470 BFGS: 26 17:35:09 -1548.186458 0.208107 BFGS: 27 17:35:10 -1548.193094 0.227508 BFGS: 28 17:35:12 -1548.199945 0.244847 BFGS: 29 17:35:15 -1548.206950 0.260893 BFGS: 30 17:35:18 -1548.214051 0.276213 BFGS: 31 17:35:19 -1548.221175 0.291375 BFGS: 32 17:35:22 -1548.228341 0.306294 BFGS: 33 17:35:24 -1548.235568 0.320917 BFGS: 34 17:35:26 -1548.242874 0.335199 BFGS: 35 17:35:28 -1548.250277 0.349107 BFGS: 36 17:35:30 -1548.257794 0.362611 BFGS: 37 17:35:33 -1548.265443 0.375683 BFGS: 38 17:35:39 -1548.273240 0.388301 BFGS: 39 17:35:40 -1548.281200 0.400447 BFGS: 40 17:35:42 -1548.289340 0.412105 BFGS: 41 17:35:45 -1548.297674 0.423262 BFGS: 42 17:35:47 -1548.306215 0.433909 BFGS: 43 17:35:50 -1548.314976 0.444040 BFGS: 44 17:35:51 -1548.323967 0.453652 BFGS: 45 17:35:53 -1548.333201 0.462744 BFGS: 46 17:35:55 -1548.342685 0.471319 BFGS: 47 17:35:56 -1548.352428 0.479381 BFGS: 48 17:35:58 -1548.362438 0.486936 BFGS: 49 17:36:00 -1548.372719 0.493993 BFGS: 50 17:36:03 -1548.383278 0.500563 BFGS: 51 17:36:08 -1548.394119 0.506655 BFGS: 52 17:36:11 -1548.405246 0.512281 BFGS: 53 17:36:14 -1548.416660 0.517455 BFGS: 54 17:36:16 -1548.428366 0.522190 BFGS: 55 17:36:19 -1548.440364 0.526500 BFGS: 56 17:36:21 -1548.452656 0.530398 BFGS: 57 17:36:22 -1548.465242 0.533898 BFGS: 58 17:36:23 -1548.478124 0.537015 BFGS: 59 17:36:25 -1548.491301 0.539762 BFGS: 60 17:36:27 -1548.504774 0.542153 BFGS: 61 17:36:29 -1548.518542 0.544200 BFGS: 62 17:36:31 -1548.532606 0.545918 BFGS: 63 17:36:34 -1548.546965 0.547319 BFGS: 64 17:36:35 -1548.561618 0.548414 BFGS: 65 17:36:37 -1548.576566 0.549217 BFGS: 66 17:36:40 -1548.591808 0.549738 BFGS: 67 17:36:44 -1548.607344 0.549989 BFGS: 68 17:36:47 -1548.623172 0.549980 BFGS: 69 17:36:49 -1548.639294 0.549721 BFGS: 70 17:36:52 -1548.655709 0.549223 BFGS: 71 17:36:54 -1548.672416 0.548496 BFGS: 72 17:36:57 -1548.689417 0.547547 BFGS: 73 17:37:00 -1548.706710 0.546386 BFGS: 74 17:37:02 -1548.724297 0.545022 BFGS: 75 17:37:04 -1548.742177 0.543461 BFGS: 76 17:37:06 -1548.760351 0.541713 BFGS: 77 17:37:08 -1548.778820 0.539785 BFGS: 78 17:37:11 -1548.797584 0.537683 BFGS: 79 17:37:14 -1548.816645 0.535414 BFGS: 80 17:37:16 -1548.836004 0.532985 BFGS: 81 17:37:20 -1548.855661 0.530402 BFGS: 82 17:37:22 -1548.875619 0.527672 BFGS: 83 17:37:23 -1548.895878 0.524798 BFGS: 84 17:37:25 -1548.916441 0.521788 BFGS: 85 17:37:27 -1548.937309 0.518647 BFGS: 86 17:37:30 -1548.958485 0.515379 BFGS: 87 17:37:32 -1548.979971 0.511989 BFGS: 88 17:37:34 -1549.001769 0.508483 BFGS: 89 17:37:36 -1549.023881 0.504863 BFGS: 90 17:37:38 -1549.046311 0.501135 BFGS: 91 17:37:40 -1549.069061 0.497303 BFGS: 92 17:37:42 -1549.092135 0.493370 BFGS: 93 17:37:44 -1549.115536 0.489340 BFGS: 94 17:37:47 -1549.139268 0.485217 BFGS: 95 17:37:50 -1549.163333 0.481005 BFGS: 96 17:37:52 -1549.187736 0.476706 BFGS: 97 17:37:52 -1549.212482 0.472324 BFGS: 98 17:37:55 -1549.237574 0.467861 BFGS: 99 17:37:58 -1549.263017 0.463321 BFGS: 100 17:37:59 -1549.288815 0.458706 BFGS: 101 17:38:02 -1549.314975 0.454019 BFGS: 102 17:38:05 -1549.341500 0.449262 BFGS: 103 17:38:07 -1549.368396 0.444438 BFGS: 104 17:38:09 -1549.395669 0.439550 BFGS: 105 17:38:11 -1549.423326 0.434599 BFGS: 106 17:38:13 -1549.451371 0.429587 BFGS: 107 17:38:14 -1549.479812 0.424516 BFGS: 108 17:38:16 -1549.508655 0.419389 BFGS: 109 17:38:20 -1549.537907 0.414207 BFGS: 110 17:38:24 -1549.567575 0.408971 BFGS: 111 17:38:28 -1549.597668 0.403684 BFGS: 112 17:38:31 -1549.628193 0.398346 BFGS: 113 17:38:33 -1549.659158 0.392960 BFGS: 114 17:38:34 -1549.690572 0.387526 BFGS: 115 17:38:35 -1549.722444 0.382046 BFGS: 116 17:38:38 -1549.754783 0.376520 BFGS: 117 17:38:39 -1549.787599 0.370950 BFGS: 118 17:38:41 -1549.820903 0.365337 BFGS: 119 17:38:44 -1549.854704 0.359681 BFGS: 120 17:38:46 -1549.889015 0.353983 BFGS: 121 17:38:48 -1549.923846 0.348244 BFGS: 122 17:38:50 -1549.959209 0.342463 BFGS: 123 17:38:53 -1549.995119 0.336642 BFGS: 124 17:38:55 -1550.031587 0.330781 BFGS: 125 17:38:58 -1550.068627 0.324880 BFGS: 126 17:39:01 -1550.106255 0.318938 BFGS: 127 17:39:03 -1550.144486 0.312957 BFGS: 128 17:39:05 -1550.183335 0.306934 BFGS: 129 17:39:07 -1550.222820 0.300870 BFGS: 130 17:39:10 -1550.262958 0.294765 BFGS: 131 17:39:13 -1550.303768 0.288617 BFGS: 132 17:39:15 -1550.345270 0.282425 BFGS: 133 17:39:18 -1550.387485 0.280050 BFGS: 134 17:39:20 -1550.430435 0.284187 BFGS: 135 17:39:24 -1550.474144 0.288442 BFGS: 136 17:39:27 -1550.518635 0.292821 BFGS: 137 17:39:30 -1550.563936 0.297331 BFGS: 138 17:39:32 -1550.610076 0.301977 BFGS: 139 17:39:35 -1550.657083 0.306768 BFGS: 140 17:39:38 -1550.704990 0.311710 BFGS: 141 17:39:43 -1550.753831 0.316812 BFGS: 142 17:39:45 -1550.803644 0.322083 BFGS: 143 17:39:49 -1550.854469 0.327533 BFGS: 144 17:39:51 -1550.906348 0.333174 BFGS: 145 17:39:54 -1550.959329 0.339016 BFGS: 146 17:39:58 -1551.013462 0.345073 BFGS: 147 17:40:01 -1551.068802 0.351359 BFGS: 148 17:40:02 -1551.125411 0.357890 BFGS: 149 17:40:04 -1551.183354 0.364683 BFGS: 150 17:40:07 -1551.242707 0.371758 BFGS: 151 17:40:09 -1551.303550 0.379137 BFGS: 152 17:40:11 -1551.365976 0.386842 BFGS: 153 17:40:13 -1551.430085 0.394903 BFGS: 154 17:40:15 -1551.495994 0.403349 BFGS: 155 17:40:17 -1551.563833 0.412214 BFGS: 156 17:40:21 -1551.633752 0.421540 BFGS: 157 17:40:23 -1551.705923 0.431370 BFGS: 158 17:40:27 -1551.780544 0.441756 BFGS: 159 17:40:30 -1551.857851 0.452760 BFGS: 160 17:40:35 -1551.938117 0.464449 BFGS: 161 17:40:37 -1552.021672 0.476907 BFGS: 162 17:40:38 -1552.108911 0.490228 BFGS: 163 17:40:40 -1552.200316 0.504527 BFGS: 164 17:40:42 -1552.296482 0.519938 BFGS: 165 17:40:45 -1552.398150 0.536623 BFGS: 166 17:40:47 -1552.506258 0.554775 BFGS: 167 17:40:48 -1552.622007 0.574628 BFGS: 168 17:40:49 -1552.746955 0.596463 BFGS: 169 17:40:52 -1552.883140 0.620615 BFGS: 170 17:40:54 -1553.033262 0.647487 BFGS: 171 17:40:57 -1553.200903 0.677546 BFGS: 172 17:41:00 -1553.390831 0.711327 BFGS: 173 17:41:02 -1553.609356 0.749418 BFGS: 174 17:41:06 -1553.864750 0.792446 BFGS: 175 17:41:09 -1554.167739 0.841050 BFGS: 176 17:41:11 -1554.532095 0.895881 BFGS: 177 17:41:15 -1554.975394 0.957613 BFGS: 178 17:41:17 -1555.519994 1.026965 BFGS: 179 17:41:19 -1556.194224 1.104735 BFGS: 180 17:41:22 -1557.033740 1.191811 BFGS: 181 17:41:26 -1558.082945 1.289174 BFGS: 182 17:41:28 -1559.396297 1.397874 BFGS: 183 17:41:32 -1561.039031 1.518959 BFGS: 184 17:41:35 -1563.086120 1.653279 BFGS: 185 17:41:41 -1565.616189 1.800997 BFGS: 186 17:41:43 -1568.689963 1.960278 BFGS: 187 17:41:45 -1572.273440 2.123434 BFGS: 188 17:41:47 -1575.929371 2.264295 BFGS: 189 17:41:48 -1578.509623 2.342874 BFGS: 190 17:41:50 -1580.099841 2.376843 BFGS: 191 17:41:53 -1581.200155 2.391121 BFGS: 192 17:41:54 -1582.062593 2.396717 BFGS: 193 17:41:57 -1582.794112 2.398060 BFGS: 194 17:41:59 -1583.444428 2.397123 BFGS: 195 17:42:01 -1584.039610 2.394883 BFGS: 196 17:42:03 -1584.594839 2.391862 BFGS: 197 17:42:06 -1585.119738 2.388356 BFGS: 198 17:42:07 -1585.620818 2.384541 BFGS: 199 17:42:09 -1586.102713 2.380524 BFGS: 200 17:42:10 -1586.568847 2.376372 BFGS: 201 17:42:11 -1587.021825 2.372128 BFGS: 202 17:42:13 -1587.463676 2.367823 BFGS: 203 17:42:15 -1587.896007 2.363474 BFGS: 204 17:42:17 -1588.320113 2.359096 BFGS: 205 17:42:19 -1588.737047 2.354696 BFGS: 206 17:42:21 -1589.147681 2.350283 BFGS: 207 17:42:23 -1589.552737 2.345859 BFGS: 208 17:42:24 -1589.952823 2.341428 BFGS: 209 17:42:26 -1590.348454 2.336993 BFGS: 210 17:42:27 -1590.740069 2.332555 BFGS: 211 17:42:30 -1591.128045 2.328116 BFGS: 212 17:42:33 -1591.512707 2.323675 BFGS: 213 17:42:36 -1591.894338 2.319234 BFGS: 214 17:42:39 -1592.273186 2.314793 BFGS: 215 17:42:42 -1592.649468 2.310352 BFGS: 216 17:42:45 -1593.023377 2.305912 BFGS: 217 17:42:47 -1593.395083 2.301471 BFGS: 218 17:42:50 -1593.764737 2.297031 BFGS: 219 17:42:51 -1594.132475 2.292590 BFGS: 220 17:42:53 -1594.498418 2.288150 BFGS: 221 17:42:56 -1594.862678 2.283709 BFGS: 222 17:42:57 -1595.225352 2.279268 BFGS: 223 17:42:59 -1595.586531 2.274826 BFGS: 224 17:43:01 -1595.946295 2.270383 BFGS: 225 17:43:02 -1596.304720 2.265938 BFGS: 226 17:43:04 -1596.661873 2.261492 BFGS: 227 17:43:05 -1597.017817 2.257044 BFGS: 228 17:43:06 -1597.372609 2.252594 BFGS: 229 17:43:08 -1597.726300 2.248141 BFGS: 230 17:43:10 -1598.078940 2.243686 BFGS: 231 17:43:13 -1598.430571 2.239227 BFGS: 232 17:43:16 -1598.781236 2.234765 BFGS: 233 17:43:18 -1599.130973 2.230300 BFGS: 234 17:43:21 -1599.479816 2.225830 BFGS: 235 17:43:23 -1599.827797 2.221357 BFGS: 236 17:43:25 -1600.174948 2.224587 BFGS: 237 17:43:28 -1600.521295 2.232646 BFGS: 238 17:43:31 -1600.866865 2.240436 BFGS: 239 17:43:32 -1601.211681 2.247966 BFGS: 240 17:43:33 -1601.555765 2.255244 BFGS: 241 17:43:35 -1601.899139 2.262277 BFGS: 242 17:43:37 -1602.241822 2.269073 BFGS: 243 17:43:38 -1602.583831 2.275639 BFGS: 244 17:43:40 -1602.925182 2.281980 BFGS: 245 17:43:42 -1603.265892 2.288104 BFGS: 246 17:43:44 -1603.605974 2.294017 BFGS: 247 17:43:47 -1603.945441 2.299723 BFGS: 248 17:43:49 -1604.284305 2.305229 BFGS: 249 17:43:51 -1604.622578 2.310539 BFGS: 250 17:43:53 -1604.960270 2.315658 BFGS: 251 17:43:55 -1605.297390 2.320591 BFGS: 252 17:43:58 -1605.633947 2.325342 BFGS: 253 17:44:00 -1605.969949 2.329915 BFGS: 254 17:44:01 -1606.305404 2.334315 BFGS: 255 17:44:03 -1606.640317 2.338545 BFGS: 256 17:44:06 -1606.974696 2.342609 BFGS: 257 17:44:07 -1607.308544 2.346510 BFGS: 258 17:44:10 -1607.641869 2.350251 BFGS: 259 17:44:12 -1607.974673 2.353837 BFGS: 260 17:44:15 -1608.306960 2.357269 BFGS: 261 17:44:18 -1608.638735 2.360550 BFGS: 262 17:44:21 -1608.970000 2.363684 BFGS: 263 17:44:24 -1609.300758 2.366673 BFGS: 264 17:44:26 -1609.631010 2.369520 BFGS: 265 17:44:28 -1609.960759 2.372226 BFGS: 266 17:44:30 -1610.290006 2.374795 BFGS: 267 17:44:32 -1610.618752 2.377228 BFGS: 268 17:44:35 -1610.946999 2.379528 BFGS: 269 17:44:37 -1611.274745 2.381696 BFGS: 270 17:44:40 -1611.601993 2.383735 BFGS: 271 17:44:41 -1611.928741 2.385646 BFGS: 272 17:44:44 -1612.254989 2.387431 BFGS: 273 17:44:47 -1612.580737 2.389093 BFGS: 274 17:44:49 -1612.905984 2.390632 BFGS: 275 17:44:51 -1613.230728 2.392050 BFGS: 276 17:44:52 -1613.554969 2.393349 BFGS: 277 17:44:56 -1613.878704 2.394529 BFGS: 278 17:44:58 -1614.201933 2.395594 BFGS: 279 17:45:00 -1614.524653 2.396543 BFGS: 280 17:45:02 -1614.846862 2.397378 BFGS: 281 17:45:03 -1615.168558 2.398101 BFGS: 282 17:45:05 -1615.489739 2.398712 BFGS: 283 17:45:06 -1615.810402 2.399212 BFGS: 284 17:45:08 -1616.130543 2.399604 BFGS: 285 17:45:10 -1616.450162 2.399887 BFGS: 286 17:45:11 -1616.769253 2.400063 BFGS: 287 17:45:13 -1617.087815 2.400133 BFGS: 288 17:45:14 -1617.405844 2.400098 BFGS: 289 17:45:16 -1617.723336 2.399959 BFGS: 290 17:45:18 -1618.040289 2.399716 BFGS: 291 17:45:19 -1618.356699 2.399371 BFGS: 292 17:45:21 -1618.672561 2.398924 BFGS: 293 17:45:22 -1618.987873 2.398377 BFGS: 294 17:45:24 -1619.302630 2.397729 BFGS: 295 17:45:26 -1619.616829 2.396982 BFGS: 296 17:45:28 -1619.930465 2.396137 BFGS: 297 17:45:30 -1620.243534 2.395194 BFGS: 298 17:45:32 -1620.556032 2.394154 BFGS: 299 17:45:33 -1620.867955 2.393017 BFGS: 300 17:45:35 -1621.179299 2.391785 BFGS: 301 17:45:37 -1621.490059 2.390458 BFGS: 302 17:45:38 -1621.800230 2.389036 BFGS: 303 17:45:39 -1622.109808 2.387521 BFGS: 304 17:45:41 -1622.418789 2.385912 BFGS: 305 17:45:42 -1622.727168 2.384211 BFGS: 306 17:45:43 -1623.034941 2.382417 BFGS: 307 17:45:44 -1623.342101 2.380532 BFGS: 308 17:45:46 -1623.648646 2.378556 BFGS: 309 17:45:47 -1623.954569 2.376489 BFGS: 310 17:45:50 -1624.259866 2.374332 BFGS: 311 17:45:52 -1624.564532 2.372086 BFGS: 312 17:45:54 -1624.868563 2.369751 BFGS: 313 17:45:56 -1625.171952 2.367327 BFGS: 314 17:45:58 -1625.474696 2.364816 BFGS: 315 17:46:00 -1625.776789 2.362217 BFGS: 316 17:46:02 -1626.078225 2.359531 BFGS: 317 17:46:05 -1626.379001 2.356758 BFGS: 318 17:46:08 -1626.679110 2.353900 BFGS: 319 17:46:11 -1626.978548 2.350955 BFGS: 320 17:46:14 -1627.277309 2.347926 BFGS: 321 17:46:17 -1627.575388 2.344811 BFGS: 322 17:46:19 -1627.872780 2.341613 BFGS: 323 17:46:22 -1628.169480 2.338330 BFGS: 324 17:46:24 -1628.465482 2.334964 BFGS: 325 17:46:26 -1628.760781 2.331516 BFGS: 326 17:46:27 -1629.055371 2.327984 BFGS: 327 17:46:28 -1629.349248 2.324370 BFGS: 328 17:46:30 -1629.642406 2.320674 BFGS: 329 17:46:32 -1629.934839 2.316897 BFGS: 330 17:46:34 -1630.226542 2.313039 BFGS: 331 17:46:36 -1630.517510 2.309100 BFGS: 332 17:46:38 -1630.807737 2.305080 BFGS: 333 17:46:40 -1631.097218 2.300980 BFGS: 334 17:46:43 -1631.385948 2.296801 BFGS: 335 17:46:45 -1631.673920 2.292543 BFGS: 336 17:46:46 -1631.961129 2.288206 BFGS: 337 17:46:48 -1632.247571 2.283790 BFGS: 338 17:46:50 -1632.533239 2.279296 BFGS: 339 17:46:52 -1632.818127 2.274725 BFGS: 340 17:46:55 -1633.102231 2.270077 BFGS: 341 17:46:57 -1633.385545 2.265351 BFGS: 342 17:46:59 -1633.668064 2.260549 BFGS: 343 17:47:01 -1633.949781 2.255670 BFGS: 344 17:47:03 -1634.230692 2.250716 BFGS: 345 17:47:05 -1634.510790 2.245686 BFGS: 346 17:47:06 -1634.790070 2.240580 BFGS: 347 17:47:09 -1635.068527 2.235400 BFGS: 348 17:47:12 -1635.346155 2.230146 BFGS: 349 17:47:14 -1635.622948 2.224817 BFGS: 350 17:47:17 -1635.898901 2.219415 BFGS: 351 17:47:19 -1636.174008 2.213939 BFGS: 352 17:47:21 -1636.448264 2.208390 BFGS: 353 17:47:25 -1636.721663 2.202767 BFGS: 354 17:47:28 -1636.994199 2.197072 BFGS: 355 17:47:31 -1637.265867 2.191305 BFGS: 356 17:47:33 -1637.536662 2.185467 BFGS: 357 17:47:35 -1637.806577 2.179556 BFGS: 358 17:47:37 -1638.075607 2.173575 BFGS: 359 17:47:41 -1638.343747 2.167523 BFGS: 360 17:47:43 -1638.610991 2.161401 BFGS: 361 17:47:46 -1638.877332 2.155208 BFGS: 362 17:47:47 -1639.142767 2.148946 BFGS: 363 17:47:50 -1639.407289 2.142614 BFGS: 364 17:47:51 -1639.670892 2.136212 BFGS: 365 17:47:53 -1639.933570 2.129742 BFGS: 366 17:47:56 -1640.195320 2.123204 BFGS: 367 17:47:58 -1640.456133 2.116597 BFGS: 368 17:48:02 -1640.716006 2.109922 BFGS: 369 17:48:06 -1640.974932 2.103180 BFGS: 370 17:48:09 -1641.232906 2.096371 BFGS: 371 17:48:13 -1641.489922 2.089494 BFGS: 372 17:48:17 -1641.745975 2.082552 BFGS: 373 17:48:20 -1642.001058 2.075542 BFGS: 374 17:48:23 -1642.255167 2.068467 BFGS: 375 17:48:26 -1642.508296 2.061327 BFGS: 376 17:48:28 -1642.760438 2.054120 BFGS: 377 17:48:31 -1643.011589 2.046849 BFGS: 378 17:48:35 -1643.261743 2.039513 BFGS: 379 17:48:39 -1643.510895 2.032113 BFGS: 380 17:48:42 -1643.759038 2.024649 BFGS: 381 17:48:45 -1644.006167 2.017120 BFGS: 382 17:48:47 -1644.252277 2.009529 BFGS: 383 17:48:50 -1644.497361 2.001874 BFGS: 384 17:48:52 -1644.741415 1.994156 BFGS: 385 17:48:54 -1644.984433 1.986376 BFGS: 386 17:48:57 -1645.226408 1.978533 BFGS: 387 17:48:59 -1645.467336 1.970629 BFGS: 388 17:49:02 -1645.707211 1.962663 BFGS: 389 17:49:05 -1645.946027 1.954636 BFGS: 390 17:49:08 -1646.183779 1.946548 BFGS: 391 17:49:12 -1646.420461 1.938399 BFGS: 392 17:49:19 -1646.656068 1.930190 BFGS: 393 17:49:21 -1646.890593 1.921920 BFGS: 394 17:49:23 -1647.124032 1.913591 BFGS: 395 17:49:27 -1647.356378 1.905202 BFGS: 396 17:49:30 -1647.587627 1.896754 BFGS: 397 17:49:34 -1647.817772 1.888247 BFGS: 398 17:49:35 -1648.046808 1.879681 BFGS: 399 17:49:37 -1648.274729 1.871057 BFGS: 400 17:49:38 -1648.501530 1.862375 BFGS: 401 17:49:40 -1648.727205 1.853635 BFGS: 402 17:49:43 -1648.951749 1.844838 BFGS: 403 17:49:45 -1649.175156 1.835983 BFGS: 404 17:49:48 -1649.397420 1.827072 BFGS: 405 17:49:49 -1649.618536 1.818104 BFGS: 406 17:49:50 -1649.838498 1.809080 BFGS: 407 17:49:53 -1650.057301 1.800000 BFGS: 408 17:49:54 -1650.274939 1.790864 BFGS: 409 17:49:57 -1650.491406 1.781673 BFGS: 410 17:49:58 -1650.706697 1.772427 BFGS: 411 17:50:01 -1650.920806 1.763126 BFGS: 412 17:50:03 -1651.133728 1.753770 BFGS: 413 17:50:05 -1651.345457 1.744360 BFGS: 414 17:50:07 -1651.555987 1.734896 BFGS: 415 17:50:09 -1651.765313 1.725378 BFGS: 416 17:50:11 -1651.973429 1.715806 BFGS: 417 17:50:12 -1652.180330 1.706181 BFGS: 418 17:50:14 -1652.386010 1.696504 BFGS: 419 17:50:16 -1652.590463 1.686774 BFGS: 420 17:50:19 -1652.793684 1.676992 BFGS: 421 17:50:21 -1652.995667 1.667157 BFGS: 422 17:50:23 -1653.196407 1.657271 BFGS: 423 17:50:25 -1653.395897 1.647334 BFGS: 424 17:50:26 -1653.594133 1.637345 BFGS: 425 17:50:27 -1653.791109 1.627305 BFGS: 426 17:50:30 -1653.986819 1.617214 BFGS: 427 17:50:33 -1654.181257 1.607074 BFGS: 428 17:50:35 -1654.374418 1.596883 BFGS: 429 17:50:38 -1654.566296 1.586642 BFGS: 430 17:50:40 -1654.756885 1.576352 BFGS: 431 17:50:43 -1654.946180 1.566012 BFGS: 432 17:50:45 -1655.134176 1.555623 BFGS: 433 17:50:47 -1655.320865 1.545186 BFGS: 434 17:50:49 -1655.506244 1.534700 BFGS: 435 17:50:51 -1655.690306 1.524165 BFGS: 436 17:50:53 -1655.873045 1.513583 BFGS: 437 17:50:55 -1656.054456 1.502953 BFGS: 438 17:50:57 -1656.234533 1.492275 BFGS: 439 17:51:00 -1656.413271 1.481551 BFGS: 440 17:51:02 -1656.590663 1.470779 BFGS: 441 17:51:03 -1656.766704 1.459961 BFGS: 442 17:51:06 -1656.941389 1.449096 BFGS: 443 17:51:09 -1657.114711 1.438186 BFGS: 444 17:51:13 -1657.286664 1.427229 BFGS: 445 17:51:16 -1657.457244 1.416227 BFGS: 446 17:51:19 -1657.626444 1.405179 BFGS: 447 17:51:21 -1657.794259 1.394087 BFGS: 448 17:51:23 -1657.960682 1.382950 BFGS: 449 17:51:24 -1658.125708 1.371768 BFGS: 450 17:51:26 -1658.289332 1.360542 BFGS: 451 17:51:27 -1658.451546 1.349271 BFGS: 452 17:51:28 -1658.612347 1.337957 BFGS: 453 17:51:30 -1658.771727 1.326599 BFGS: 454 17:51:32 -1658.929680 1.315198 BFGS: 455 17:51:33 -1659.086202 1.303754 BFGS: 456 17:51:35 -1659.241286 1.292267 BFGS: 457 17:51:37 -1659.394926 1.280737 BFGS: 458 17:51:39 -1659.547117 1.269165 BFGS: 459 17:51:41 -1659.697852 1.257551 BFGS: 460 17:51:46 -1659.847125 1.245896 BFGS: 461 17:51:48 -1659.994932 1.234199 BFGS: 462 17:51:49 -1660.141264 1.222460 BFGS: 463 17:51:52 -1660.286118 1.210681 BFGS: 464 17:51:55 -1660.429486 1.198861 BFGS: 465 17:51:58 -1660.571363 1.187000 BFGS: 466 17:52:00 -1660.711743 1.175099 BFGS: 467 17:52:01 -1660.850619 1.163158 BFGS: 468 17:52:01 -1660.987986 1.151177 BFGS: 469 17:52:02 -1661.123837 1.139157 BFGS: 470 17:52:04 -1661.258167 1.127097 BFGS: 471 17:52:08 -1661.390969 1.114997 BFGS: 472 17:52:10 -1661.522237 1.102859 BFGS: 473 17:52:13 -1661.651965 1.090682 BFGS: 474 17:52:15 -1661.780147 1.078467 BFGS: 475 17:52:17 -1661.906777 1.066214 BFGS: 476 17:52:18 -1662.031848 1.053922 BFGS: 477 17:52:19 -1662.155354 1.041594 BFGS: 478 17:52:20 -1662.277289 1.029228 BFGS: 479 17:52:22 -1662.397646 1.016825 BFGS: 480 17:52:23 -1662.516420 1.004384 BFGS: 481 17:52:25 -1662.633604 0.991907 BFGS: 482 17:52:26 -1662.749191 0.979394 BFGS: 483 17:52:28 -1662.863175 0.966843 BFGS: 484 17:52:30 -1662.975550 0.954257 BFGS: 485 17:52:31 -1663.086309 0.941634 BFGS: 486 17:52:32 -1663.195445 0.928976 BFGS: 487 17:52:34 -1663.302952 0.916282 BFGS: 488 17:52:35 -1663.408824 0.903554 BFGS: 489 17:52:37 -1663.513054 0.890790 BFGS: 490 17:52:38 -1663.615635 0.877992 BFGS: 491 17:52:39 -1663.716560 0.865159 BFGS: 492 17:52:40 -1663.815823 0.852291 BFGS: 493 17:52:43 -1663.913417 0.839389 BFGS: 494 17:52:45 -1664.009335 0.826454 BFGS: 495 17:52:48 -1664.103571 0.813484 BFGS: 496 17:52:50 -1664.196117 0.800481 BFGS: 497 17:52:52 -1664.286966 0.787443 BFGS: 498 17:52:54 -1664.376111 0.774373 BFGS: 499 17:52:56 -1664.463546 0.761269 BFGS: 500 17:52:57 -1664.549262 0.748133 BFGS: 501 17:52:59 -1664.633254 0.734963 BFGS: 502 17:53:01 -1664.715513 0.721761 BFGS: 503 17:53:03 -1664.796033 0.708526 BFGS: 504 17:53:05 -1664.874806 0.695259 BFGS: 505 17:53:06 -1664.951824 0.681960 BFGS: 506 17:53:08 -1665.027080 0.668628 BFGS: 507 17:53:10 -1665.100567 0.655264 BFGS: 508 17:53:11 -1665.172277 0.641868 BFGS: 509 17:53:12 -1665.242202 0.628440 BFGS: 510 17:53:13 -1665.310334 0.614980 BFGS: 511 17:53:14 -1665.376665 0.601489 BFGS: 512 17:53:15 -1665.441188 0.587965 BFGS: 513 17:53:17 -1665.503894 0.574410 BFGS: 514 17:53:18 -1665.564775 0.560823 BFGS: 515 17:53:20 -1665.623823 0.547203 BFGS: 516 17:53:23 -1665.681029 0.533552 BFGS: 517 17:53:25 -1665.736384 0.519868 BFGS: 518 17:53:27 -1665.789881 0.506152 BFGS: 519 17:53:29 -1665.841509 0.492403 BFGS: 520 17:53:30 -1665.891261 0.478621 BFGS: 521 17:53:32 -1665.939127 0.464806 BFGS: 522 17:53:33 -1665.985098 0.450958 BFGS: 523 17:53:34 -1666.029164 0.437076 BFGS: 524 17:53:36 -1666.071316 0.423159 BFGS: 525 17:53:37 -1666.111543 0.409208 BFGS: 526 17:53:39 -1666.149836 0.395220 BFGS: 527 17:53:40 -1666.186184 0.381195 BFGS: 528 17:53:41 -1666.220577 0.367132 BFGS: 529 17:53:43 -1666.253003 0.353030 BFGS: 530 17:53:44 -1666.283452 0.338886 BFGS: 531 17:53:45 -1666.311911 0.324700 BFGS: 532 17:53:46 -1666.338370 0.310469 BFGS: 533 17:53:47 -1666.362815 0.296189 BFGS: 534 17:53:49 -1666.385234 0.281859 BFGS: 535 17:53:49 -1666.405613 0.267473 BFGS: 536 17:53:50 -1666.423939 0.253025 BFGS: 537 17:53:53 -1666.440197 0.238509 BFGS: 538 17:53:54 -1666.454373 0.223913 BFGS: 539 17:53:55 -1666.466452 0.209223 BFGS: 540 17:53:58 -1666.476419 0.194416 BFGS: 541 17:54:00 -1666.484260 0.179455 BFGS: 542 17:54:01 -1666.489971 0.164271 BFGS: 543 17:54:03 -1666.493566 0.148706 BFGS: 544 17:54:04 -1666.495149 0.133920 BFGS: 545 17:54:06 -1666.495789 0.130166 BFGS: 546 17:54:07 -1666.500454 0.108397 BFGS: 547 17:54:08 -1666.506899 0.084442 BFGS: 548 17:54:09 -1666.513915 0.064365 BFGS: 549 17:54:11 -1666.518156 0.055336 BFGS: 550 17:54:12 -1666.520945 0.047611 BFGS: 551 17:54:13 -1666.522416 0.041296 BFGS: 552 17:54:15 -1666.522681 0.031301 BFGS: 553 17:54:16 -1666.522761 0.030013 BFGS: 554 17:54:17 -1666.522891 0.014951 BFGS: 555 17:54:18 -1666.522970 0.004201 BFGS: 556 17:54:19 -1666.522995 0.002436 BFGS: 557 17:54:21 -1666.523003 0.002375 BFGS: 558 17:54:22 -1666.523008 0.001573 BFGS: 559 17:54:23 -1666.523010 0.000456 BFGS: 560 17:54:25 -1666.523010 0.000106 BFGS: 561 17:54:26 -1666.523010 0.000085 BFGS: 562 17:54:28 -1666.523010 0.000044 BFGS: 563 17:54:29 -1666.523010 0.000009 BFGS: 564 17:54:30 -1666.523010 0.000002 BFGS: 565 17:54:32 -1666.523010 0.000001 BFGS: 566 17:54:33 -1666.523010 0.000000 BFGS: 567 17:54:33 -1666.523010 0.000000 BFGS: 568 17:54:34 -1666.523010 0.000000 BFGS: 569 17:54:36 -1666.523010 0.000000 Minimization converged after 569 steps. Maximum force component: 1.0750181221419432e-08 eV/Angstrom Maximum stress component: 4.2458652378403586e-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] [3.28781029e-35 9.43546711e-01 7.51564208e-01] [8.31030493e-35 5.64532891e-02 2.48435792e-01] [1.02569728e-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 3.28372841e-36] [9.43546711e-01 2.48435792e-01 2.16018633e-34] [0.00000000e+00 5.56453289e-01 2.51564208e-01] [0.00000000e+00 4.43546711e-01 2.51564208e-01] [1.85424207e-34 5.56453289e-01 7.48435792e-01] [6.99684529e-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 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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([[13.319988437630212, 4.884185259219016e-37, 0.0], [4.7986559142752965e-37, 13.319988437630212, 0.0], [0.0, 0.0, 13.319988437630212]]) forces = [[ 2.18416054e-47 6.06273790e-10 -4.39503167e-09] [-2.18416054e-47 -6.06273790e-10 -4.39503167e-09] [ 2.18416054e-47 6.06273790e-10 4.39503167e-09] [-2.18416054e-47 -6.06273790e-10 4.39503167e-09] [-4.39503167e-09 -1.61157414e-46 6.06273790e-10] [-4.39503167e-09 -1.61157414e-46 -6.06273790e-10] [ 4.39503167e-09 1.61157414e-46 6.06273790e-10] [ 4.39503167e-09 1.61157414e-46 -6.06273790e-10] [ 6.06273790e-10 -4.39503167e-09 0.00000000e+00] [-6.06273790e-10 -4.39503167e-09 0.00000000e+00] [ 6.06273790e-10 4.39503167e-09 0.00000000e+00] [-6.06273790e-10 4.39503167e-09 0.00000000e+00] [ 2.18416054e-47 6.06273790e-10 -4.39503167e-09] [-2.18416054e-47 -6.06273790e-10 -4.39503167e-09] [ 2.18416054e-47 6.06273790e-10 4.39503167e-09] [-2.18416054e-47 -6.06273790e-10 4.39503167e-09] [-4.39503167e-09 -1.61157414e-46 6.06273790e-10] [-4.39503167e-09 -1.61157414e-46 -6.06273790e-10] [ 4.39503167e-09 1.61157414e-46 6.06273790e-10] [ 4.39503167e-09 1.61157414e-46 -6.06273790e-10] [ 6.06273790e-10 -4.39503167e-09 0.00000000e+00] [-6.06273790e-10 -4.39503167e-09 0.00000000e+00] [ 6.06273790e-10 4.39503167e-09 0.00000000e+00] [-6.06273790e-10 4.39503167e-09 0.00000000e+00] [ 2.18416054e-47 6.06273790e-10 -4.39503167e-09] [-2.18416054e-47 -6.06273790e-10 -4.39503167e-09] [ 2.18416054e-47 6.06273790e-10 4.39503167e-09] [-2.18416054e-47 -6.06273790e-10 4.39503167e-09] [-4.39503167e-09 -1.61157414e-46 6.06273790e-10] [-4.39503167e-09 -1.61157414e-46 -6.06273790e-10] [ 4.39503167e-09 1.61157414e-46 6.06273790e-10] [ 4.39503167e-09 1.61157414e-46 -6.06273790e-10] [ 6.06273790e-10 -4.39503167e-09 0.00000000e+00] [-6.06273790e-10 -4.39503167e-09 0.00000000e+00] [ 6.06273790e-10 4.39503167e-09 0.00000000e+00] [-6.06273790e-10 4.39503167e-09 0.00000000e+00] [ 2.18416054e-47 6.06273790e-10 -4.39503167e-09] [-2.18416054e-47 -6.06273790e-10 -4.39503167e-09] [ 2.18416054e-47 6.06273790e-10 4.39503167e-09] [-2.18416054e-47 -6.06273790e-10 4.39503167e-09] [-4.39503167e-09 -1.61157414e-46 6.06273790e-10] [-4.39503167e-09 -1.61157414e-46 -6.06273790e-10] [ 4.39503167e-09 1.61157414e-46 6.06273790e-10] [ 4.39503167e-09 1.61157414e-46 -6.06273790e-10] [ 6.06273790e-10 -4.39503167e-09 0.00000000e+00] [-6.06273790e-10 -4.39503167e-09 0.00000000e+00] [ 6.06273790e-10 4.39503167e-09 0.00000000e+00] [-6.06273790e-10 4.39503167e-09 0.00000000e+00] [-8.10883976e-09 2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 -2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 -2.14169256e-09 -3.10456385e-09] [ 3.10456385e-09 -8.10883976e-09 2.14169256e-09] [ 3.10456385e-09 8.10883976e-09 -2.14169256e-09] [-3.10456385e-09 8.10883976e-09 2.14169256e-09] [-3.10456385e-09 -8.10883976e-09 -2.14169256e-09] [ 2.14169256e-09 3.10456385e-09 -8.10883976e-09] [-2.14169256e-09 3.10456385e-09 8.10883976e-09] [ 2.14169256e-09 -3.10456385e-09 8.10883976e-09] [-2.14169256e-09 -3.10456385e-09 -8.10883976e-09] [-8.10883976e-09 2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 -2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 -2.14169256e-09 -3.10456385e-09] [ 3.10456385e-09 -8.10883976e-09 2.14169256e-09] [ 3.10456385e-09 8.10883976e-09 -2.14169256e-09] [-3.10456385e-09 8.10883976e-09 2.14169256e-09] [-3.10456385e-09 -8.10883976e-09 -2.14169256e-09] [ 2.14169256e-09 3.10456385e-09 -8.10883976e-09] [-2.14169256e-09 3.10456385e-09 8.10883976e-09] [ 2.14169256e-09 -3.10456385e-09 8.10883976e-09] [-2.14169256e-09 -3.10456385e-09 -8.10883976e-09] [-8.10883976e-09 2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 -2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 -2.14169256e-09 -3.10456385e-09] [ 3.10456385e-09 -8.10883976e-09 2.14169256e-09] [ 3.10456385e-09 8.10883976e-09 -2.14169256e-09] [-3.10456385e-09 8.10883976e-09 2.14169256e-09] [-3.10456385e-09 -8.10883976e-09 -2.14169256e-09] [ 2.14169256e-09 3.10456385e-09 -8.10883976e-09] [-2.14169256e-09 3.10456385e-09 8.10883976e-09] [ 2.14169256e-09 -3.10456385e-09 8.10883976e-09] [-2.14169256e-09 -3.10456385e-09 -8.10883976e-09] [-8.10883976e-09 2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 -2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 -2.14169256e-09 -3.10456385e-09] [ 3.10456385e-09 -8.10883976e-09 2.14169256e-09] [ 3.10456385e-09 8.10883976e-09 -2.14169256e-09] [-3.10456385e-09 8.10883976e-09 2.14169256e-09] [-3.10456385e-09 -8.10883976e-09 -2.14169256e-09] [ 2.14169256e-09 3.10456385e-09 -8.10883976e-09] [-2.14169256e-09 3.10456385e-09 8.10883976e-09] [ 2.14169256e-09 -3.10456385e-09 8.10883976e-09] [-2.14169256e-09 -3.10456385e-09 -8.10883976e-09] [ 8.10883976e-09 -2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 -2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 2.14169256e-09 3.10456385e-09] [-3.10456385e-09 8.10883976e-09 -2.14169256e-09] [-3.10456385e-09 -8.10883976e-09 2.14169256e-09] [ 3.10456385e-09 -8.10883976e-09 -2.14169256e-09] [ 3.10456385e-09 8.10883976e-09 2.14169256e-09] [-2.14169256e-09 -3.10456385e-09 8.10883976e-09] [ 2.14169256e-09 -3.10456385e-09 -8.10883976e-09] [-2.14169256e-09 3.10456385e-09 -8.10883976e-09] [ 2.14169256e-09 3.10456385e-09 8.10883976e-09] [ 8.10883976e-09 -2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 -2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 2.14169256e-09 3.10456385e-09] [-3.10456385e-09 8.10883976e-09 -2.14169256e-09] [-3.10456385e-09 -8.10883976e-09 2.14169256e-09] [ 3.10456385e-09 -8.10883976e-09 -2.14169256e-09] [ 3.10456385e-09 8.10883976e-09 2.14169256e-09] [-2.14169256e-09 -3.10456385e-09 8.10883976e-09] [ 2.14169256e-09 -3.10456385e-09 -8.10883976e-09] [-2.14169256e-09 3.10456385e-09 -8.10883976e-09] [ 2.14169256e-09 3.10456385e-09 8.10883976e-09] [ 8.10883976e-09 -2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 -2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 2.14169256e-09 3.10456385e-09] [-3.10456385e-09 8.10883976e-09 -2.14169256e-09] [-3.10456385e-09 -8.10883976e-09 2.14169256e-09] [ 3.10456385e-09 -8.10883976e-09 -2.14169256e-09] [ 3.10456385e-09 8.10883976e-09 2.14169256e-09] [-2.14169256e-09 -3.10456385e-09 8.10883976e-09] [ 2.14169256e-09 -3.10456385e-09 -8.10883976e-09] [-2.14169256e-09 3.10456385e-09 -8.10883976e-09] [ 2.14169256e-09 3.10456385e-09 8.10883976e-09] [ 8.10883976e-09 -2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 2.14169256e-09 -3.10456385e-09] [-8.10883976e-09 -2.14169256e-09 3.10456385e-09] [ 8.10883976e-09 2.14169256e-09 3.10456385e-09] [-3.10456385e-09 8.10883976e-09 -2.14169256e-09] [-3.10456385e-09 -8.10883976e-09 2.14169256e-09] [ 3.10456385e-09 -8.10883976e-09 -2.14169256e-09] [ 3.10456385e-09 8.10883976e-09 2.14169256e-09] [-2.14169256e-09 -3.10456385e-09 8.10883976e-09] [ 2.14169256e-09 -3.10456385e-09 -8.10883976e-09] [-2.14169256e-09 3.10456385e-09 -8.10883976e-09] [ 2.14169256e-09 3.10456385e-09 8.10883976e-09] [ 1.07501812e-08 8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 -8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 -8.74862815e-10 1.42478656e-09] [-1.42478656e-09 1.07501812e-08 8.74862815e-10] [-1.42478656e-09 -1.07501812e-08 -8.74862815e-10] [ 1.42478656e-09 -1.07501812e-08 8.74862815e-10] [ 1.42478656e-09 1.07501812e-08 -8.74862815e-10] [ 8.74862815e-10 -1.42478656e-09 1.07501812e-08] [-8.74862815e-10 -1.42478656e-09 -1.07501812e-08] [ 8.74862815e-10 1.42478656e-09 -1.07501812e-08] [-8.74862815e-10 1.42478656e-09 1.07501812e-08] [ 1.07501812e-08 8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 -8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 -8.74862815e-10 1.42478656e-09] [-1.42478656e-09 1.07501812e-08 8.74862815e-10] [-1.42478656e-09 -1.07501812e-08 -8.74862815e-10] [ 1.42478656e-09 -1.07501812e-08 8.74862815e-10] [ 1.42478656e-09 1.07501812e-08 -8.74862815e-10] [ 8.74862815e-10 -1.42478656e-09 1.07501812e-08] [-8.74862815e-10 -1.42478656e-09 -1.07501812e-08] [ 8.74862815e-10 1.42478656e-09 -1.07501812e-08] [-8.74862815e-10 1.42478656e-09 1.07501812e-08] [ 1.07501812e-08 8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 -8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 -8.74862815e-10 1.42478656e-09] [-1.42478656e-09 1.07501812e-08 8.74862815e-10] [-1.42478656e-09 -1.07501812e-08 -8.74862815e-10] [ 1.42478656e-09 -1.07501812e-08 8.74862815e-10] [ 1.42478656e-09 1.07501812e-08 -8.74862815e-10] [ 8.74862815e-10 -1.42478656e-09 1.07501812e-08] [-8.74862815e-10 -1.42478656e-09 -1.07501812e-08] [ 8.74862815e-10 1.42478656e-09 -1.07501812e-08] [-8.74862815e-10 1.42478656e-09 1.07501812e-08] [ 1.07501812e-08 8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 -8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 -8.74862815e-10 1.42478656e-09] [-1.42478656e-09 1.07501812e-08 8.74862815e-10] [-1.42478656e-09 -1.07501812e-08 -8.74862815e-10] [ 1.42478656e-09 -1.07501812e-08 8.74862815e-10] [ 1.42478656e-09 1.07501812e-08 -8.74862815e-10] [ 8.74862815e-10 -1.42478656e-09 1.07501812e-08] [-8.74862815e-10 -1.42478656e-09 -1.07501812e-08] [ 8.74862815e-10 1.42478656e-09 -1.07501812e-08] [-8.74862815e-10 1.42478656e-09 1.07501812e-08] [-1.07501812e-08 -8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 -8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 8.74862815e-10 -1.42478656e-09] [ 1.42478656e-09 -1.07501812e-08 -8.74862815e-10] [ 1.42478656e-09 1.07501812e-08 8.74862815e-10] [-1.42478656e-09 1.07501812e-08 -8.74862815e-10] [-1.42478656e-09 -1.07501812e-08 8.74862815e-10] [-8.74862815e-10 1.42478656e-09 -1.07501812e-08] [ 8.74862815e-10 1.42478656e-09 1.07501812e-08] [-8.74862815e-10 -1.42478656e-09 1.07501812e-08] [ 8.74862815e-10 -1.42478656e-09 -1.07501812e-08] [-1.07501812e-08 -8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 -8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 8.74862815e-10 -1.42478656e-09] [ 1.42478656e-09 -1.07501812e-08 -8.74862815e-10] [ 1.42478656e-09 1.07501812e-08 8.74862815e-10] [-1.42478656e-09 1.07501812e-08 -8.74862815e-10] [-1.42478656e-09 -1.07501812e-08 8.74862815e-10] [-8.74862815e-10 1.42478656e-09 -1.07501812e-08] [ 8.74862815e-10 1.42478656e-09 1.07501812e-08] [-8.74862815e-10 -1.42478656e-09 1.07501812e-08] [ 8.74862815e-10 -1.42478656e-09 -1.07501812e-08] [-1.07501812e-08 -8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 -8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 8.74862815e-10 -1.42478656e-09] [ 1.42478656e-09 -1.07501812e-08 -8.74862815e-10] [ 1.42478656e-09 1.07501812e-08 8.74862815e-10] [-1.42478656e-09 1.07501812e-08 -8.74862815e-10] [-1.42478656e-09 -1.07501812e-08 8.74862815e-10] [-8.74862815e-10 1.42478656e-09 -1.07501812e-08] [ 8.74862815e-10 1.42478656e-09 1.07501812e-08] [-8.74862815e-10 -1.42478656e-09 1.07501812e-08] [ 8.74862815e-10 -1.42478656e-09 -1.07501812e-08] [-1.07501812e-08 -8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 8.74862815e-10 1.42478656e-09] [ 1.07501812e-08 -8.74862815e-10 -1.42478656e-09] [-1.07501812e-08 8.74862815e-10 -1.42478656e-09] [ 1.42478656e-09 -1.07501812e-08 -8.74862815e-10] [ 1.42478656e-09 1.07501812e-08 8.74862815e-10] [-1.42478656e-09 1.07501812e-08 -8.74862815e-10] [-1.42478656e-09 -1.07501812e-08 8.74862815e-10] [-8.74862815e-10 1.42478656e-09 -1.07501812e-08] [ 8.74862815e-10 1.42478656e-09 1.07501812e-08] [-8.74862815e-10 -1.42478656e-09 1.07501812e-08] [ 8.74862815e-10 -1.42478656e-09 -1.07501812e-08]] stress = [4.24586524e-11 4.24586524e-11 4.24586524e-11 0.00000000e+00 0.00000000e+00 3.89103628e-64] energy per atom = -6.943845875381081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0