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 14:13:53 -1331.064133 8.8639 BFGS: 1 14:13:53 -1232.109734 34.2310 BFGS: 2 14:13:53 -1353.709174 22.5145 BFGS: 3 14:13:53 -1418.927237 16.7685 BFGS: 4 14:13:54 -1454.724280 14.8019 BFGS: 5 14:13:54 -1491.630023 9.7622 BFGS: 6 14:13:55 -1514.801954 7.2434 BFGS: 7 14:13:56 -1530.060673 4.5725 BFGS: 8 14:13:57 -1541.393788 2.8457 BFGS: 9 14:13:58 -1546.918405 1.3525 BFGS: 10 14:13:58 -1548.057098 0.4529 BFGS: 11 14:13:59 -1548.113170 0.2132 BFGS: 12 14:13:59 -1548.133587 0.0702 BFGS: 13 14:14:00 -1548.141532 0.0581 BFGS: 14 14:14:01 -1548.145552 0.0661 BFGS: 15 14:14:01 -1548.150753 0.0646 BFGS: 16 14:14:02 -1548.155852 0.0442 BFGS: 17 14:14:03 -1548.158627 0.0488 BFGS: 18 14:14:04 -1548.159359 0.0554 BFGS: 19 14:14:04 -1548.159645 0.0582 BFGS: 20 14:14:05 -1548.160140 0.0611 BFGS: 21 14:14:06 -1548.161234 0.0647 BFGS: 22 14:14:06 -1548.163805 0.0693 BFGS: 23 14:14:07 -1548.168751 0.1211 BFGS: 24 14:14:08 -1548.174171 0.1576 BFGS: 25 14:14:09 -1548.180115 0.1855 BFGS: 26 14:14:09 -1548.186458 0.2081 BFGS: 27 14:14:10 -1548.193094 0.2275 BFGS: 28 14:14:11 -1548.199945 0.2448 BFGS: 29 14:14:12 -1548.206950 0.2609 BFGS: 30 14:14:12 -1548.214051 0.2762 BFGS: 31 14:14:13 -1548.221175 0.2914 BFGS: 32 14:14:14 -1548.228341 0.3063 BFGS: 33 14:14:14 -1548.235568 0.3209 BFGS: 34 14:14:15 -1548.242874 0.3352 BFGS: 35 14:14:16 -1548.250277 0.3491 BFGS: 36 14:14:16 -1548.257794 0.3626 BFGS: 37 14:14:17 -1548.265443 0.3757 BFGS: 38 14:14:18 -1548.273240 0.3883 BFGS: 39 14:14:19 -1548.281200 0.4004 BFGS: 40 14:14:19 -1548.289340 0.4121 BFGS: 41 14:14:20 -1548.297674 0.4233 BFGS: 42 14:14:21 -1548.306215 0.4339 BFGS: 43 14:14:22 -1548.314976 0.4440 BFGS: 44 14:14:23 -1548.323967 0.4537 BFGS: 45 14:14:24 -1548.333201 0.4627 BFGS: 46 14:14:25 -1548.342685 0.4713 BFGS: 47 14:14:26 -1548.352428 0.4794 BFGS: 48 14:14:27 -1548.362438 0.4869 BFGS: 49 14:14:28 -1548.372719 0.4940 BFGS: 50 14:14:29 -1548.383278 0.5006 BFGS: 51 14:14:30 -1548.394119 0.5067 BFGS: 52 14:14:32 -1548.405246 0.5123 BFGS: 53 14:14:33 -1548.416660 0.5175 BFGS: 54 14:14:34 -1548.428366 0.5222 BFGS: 55 14:14:35 -1548.440364 0.5265 BFGS: 56 14:14:37 -1548.452656 0.5304 BFGS: 57 14:14:38 -1548.465242 0.5339 BFGS: 58 14:14:39 -1548.478124 0.5370 BFGS: 59 14:14:41 -1548.491301 0.5398 BFGS: 60 14:14:42 -1548.504774 0.5422 BFGS: 61 14:14:45 -1548.518542 0.5442 BFGS: 62 14:14:46 -1548.532606 0.5459 BFGS: 63 14:14:47 -1548.546965 0.5473 BFGS: 64 14:14:49 -1548.561618 0.5484 BFGS: 65 14:14:51 -1548.576566 0.5492 BFGS: 66 14:14:52 -1548.591808 0.5497 BFGS: 67 14:14:53 -1548.607344 0.5500 BFGS: 68 14:14:54 -1548.623172 0.5500 BFGS: 69 14:14:55 -1548.639294 0.5497 BFGS: 70 14:14:57 -1548.655709 0.5492 BFGS: 71 14:14:58 -1548.672416 0.5485 BFGS: 72 14:15:00 -1548.689417 0.5475 BFGS: 73 14:15:01 -1548.706710 0.5464 BFGS: 74 14:15:02 -1548.724297 0.5450 BFGS: 75 14:15:04 -1548.742177 0.5435 BFGS: 76 14:15:05 -1548.760351 0.5417 BFGS: 77 14:15:06 -1548.778820 0.5398 BFGS: 78 14:15:08 -1548.797584 0.5377 BFGS: 79 14:15:09 -1548.816645 0.5354 BFGS: 80 14:15:10 -1548.836004 0.5330 BFGS: 81 14:15:12 -1548.855661 0.5304 BFGS: 82 14:15:13 -1548.875619 0.5277 BFGS: 83 14:15:14 -1548.895878 0.5248 BFGS: 84 14:15:15 -1548.916441 0.5218 BFGS: 85 14:15:18 -1548.937309 0.5186 BFGS: 86 14:15:19 -1548.958485 0.5154 BFGS: 87 14:15:21 -1548.979971 0.5120 BFGS: 88 14:15:22 -1549.001769 0.5085 BFGS: 89 14:15:23 -1549.023881 0.5049 BFGS: 90 14:15:23 -1549.046311 0.5011 BFGS: 91 14:15:24 -1549.069061 0.4973 BFGS: 92 14:15:24 -1549.092135 0.4934 BFGS: 93 14:15:25 -1549.115536 0.4893 BFGS: 94 14:15:25 -1549.139268 0.4852 BFGS: 95 14:15:26 -1549.163333 0.4810 BFGS: 96 14:15:27 -1549.187736 0.4767 BFGS: 97 14:15:28 -1549.212482 0.4723 BFGS: 98 14:15:29 -1549.237574 0.4679 BFGS: 99 14:15:31 -1549.263017 0.4633 BFGS: 100 14:15:32 -1549.288815 0.4587 BFGS: 101 14:15:33 -1549.314975 0.4540 BFGS: 102 14:15:34 -1549.341500 0.4493 BFGS: 103 14:15:36 -1549.368396 0.4444 BFGS: 104 14:15:38 -1549.395669 0.4395 BFGS: 105 14:15:40 -1549.423326 0.4346 BFGS: 106 14:15:41 -1549.451371 0.4296 BFGS: 107 14:15:43 -1549.479812 0.4245 BFGS: 108 14:15:45 -1549.508655 0.4194 BFGS: 109 14:15:46 -1549.537907 0.4142 BFGS: 110 14:15:47 -1549.567575 0.4090 BFGS: 111 14:15:49 -1549.597668 0.4037 BFGS: 112 14:15:50 -1549.628193 0.3983 BFGS: 113 14:15:52 -1549.659158 0.3930 BFGS: 114 14:15:54 -1549.690572 0.3875 BFGS: 115 14:15:55 -1549.722444 0.3820 BFGS: 116 14:15:57 -1549.754783 0.3765 BFGS: 117 14:15:58 -1549.787599 0.3710 BFGS: 118 14:16:00 -1549.820903 0.3653 BFGS: 119 14:16:01 -1549.854704 0.3597 BFGS: 120 14:16:02 -1549.889015 0.3540 BFGS: 121 14:16:03 -1549.923846 0.3482 BFGS: 122 14:16:04 -1549.959209 0.3425 BFGS: 123 14:16:05 -1549.995119 0.3366 BFGS: 124 14:16:06 -1550.031587 0.3308 BFGS: 125 14:16:07 -1550.068627 0.3249 BFGS: 126 14:16:08 -1550.106255 0.3189 BFGS: 127 14:16:09 -1550.144486 0.3130 BFGS: 128 14:16:11 -1550.183335 0.3069 BFGS: 129 14:16:12 -1550.222820 0.3009 BFGS: 130 14:16:13 -1550.262958 0.2948 BFGS: 131 14:16:14 -1550.303768 0.2886 BFGS: 132 14:16:16 -1550.345270 0.2824 BFGS: 133 14:16:17 -1550.387485 0.2800 BFGS: 134 14:16:18 -1550.430435 0.2842 BFGS: 135 14:16:20 -1550.474144 0.2884 BFGS: 136 14:16:21 -1550.518635 0.2928 BFGS: 137 14:16:22 -1550.563936 0.2973 BFGS: 138 14:16:23 -1550.610076 0.3020 BFGS: 139 14:16:24 -1550.657083 0.3068 BFGS: 140 14:16:26 -1550.704990 0.3117 BFGS: 141 14:16:26 -1550.753831 0.3168 BFGS: 142 14:16:27 -1550.803644 0.3221 BFGS: 143 14:16:28 -1550.854469 0.3275 BFGS: 144 14:16:30 -1550.906348 0.3332 BFGS: 145 14:16:31 -1550.959329 0.3390 BFGS: 146 14:16:32 -1551.013462 0.3451 BFGS: 147 14:16:33 -1551.068802 0.3514 BFGS: 148 14:16:34 -1551.125411 0.3579 BFGS: 149 14:16:35 -1551.183354 0.3647 BFGS: 150 14:16:37 -1551.242707 0.3718 BFGS: 151 14:16:38 -1551.303550 0.3791 BFGS: 152 14:16:39 -1551.365976 0.3868 BFGS: 153 14:16:40 -1551.430085 0.3949 BFGS: 154 14:16:41 -1551.495994 0.4033 BFGS: 155 14:16:43 -1551.563833 0.4122 BFGS: 156 14:16:44 -1551.633752 0.4215 BFGS: 157 14:16:45 -1551.705923 0.4314 BFGS: 158 14:16:46 -1551.780544 0.4418 BFGS: 159 14:16:48 -1551.857851 0.4528 BFGS: 160 14:16:49 -1551.938117 0.4644 BFGS: 161 14:16:50 -1552.021672 0.4769 BFGS: 162 14:16:52 -1552.108911 0.4902 BFGS: 163 14:16:53 -1552.200316 0.5045 BFGS: 164 14:16:54 -1552.296482 0.5199 BFGS: 165 14:16:55 -1552.398150 0.5366 BFGS: 166 14:16:56 -1552.506258 0.5548 BFGS: 167 14:16:58 -1552.622007 0.5746 BFGS: 168 14:16:59 -1552.746955 0.5965 BFGS: 169 14:17:00 -1552.883140 0.6206 BFGS: 170 14:17:01 -1553.033262 0.6475 BFGS: 171 14:17:02 -1553.200903 0.6775 BFGS: 172 14:17:04 -1553.390831 0.7113 BFGS: 173 14:17:05 -1553.609356 0.7494 BFGS: 174 14:17:07 -1553.864750 0.7924 BFGS: 175 14:17:08 -1554.167739 0.8410 BFGS: 176 14:17:09 -1554.532095 0.8959 BFGS: 177 14:17:10 -1554.975394 0.9576 BFGS: 178 14:17:12 -1555.519994 1.0270 BFGS: 179 14:17:13 -1556.194224 1.1047 BFGS: 180 14:17:14 -1557.033740 1.1918 BFGS: 181 14:17:16 -1558.082945 1.2892 BFGS: 182 14:17:17 -1559.396297 1.3979 BFGS: 183 14:17:18 -1561.039031 1.5190 BFGS: 184 14:17:20 -1563.086120 1.6533 BFGS: 185 14:17:21 -1565.616189 1.8010 BFGS: 186 14:17:23 -1568.689963 1.9603 BFGS: 187 14:17:24 -1572.273440 2.1234 BFGS: 188 14:17:26 -1575.929371 2.2643 BFGS: 189 14:17:27 -1578.509623 2.3429 BFGS: 190 14:17:29 -1580.099841 2.3768 BFGS: 191 14:17:30 -1581.200155 2.3911 BFGS: 192 14:17:31 -1582.062593 2.3967 BFGS: 193 14:17:32 -1582.794112 2.3981 BFGS: 194 14:17:33 -1583.444428 2.3971 BFGS: 195 14:17:35 -1584.039610 2.3949 BFGS: 196 14:17:36 -1584.594839 2.3919 BFGS: 197 14:17:39 -1585.119738 2.3884 BFGS: 198 14:17:40 -1585.620818 2.3845 BFGS: 199 14:17:41 -1586.102713 2.3805 BFGS: 200 14:17:42 -1586.568847 2.3764 BFGS: 201 14:17:43 -1587.021825 2.3721 BFGS: 202 14:17:44 -1587.463676 2.3678 BFGS: 203 14:17:45 -1587.896007 2.3635 BFGS: 204 14:17:46 -1588.320113 2.3591 BFGS: 205 14:17:47 -1588.737047 2.3547 BFGS: 206 14:17:48 -1589.147681 2.3503 BFGS: 207 14:17:49 -1589.552737 2.3459 BFGS: 208 14:17:50 -1589.952823 2.3414 BFGS: 209 14:17:51 -1590.348454 2.3370 BFGS: 210 14:17:52 -1590.740069 2.3326 BFGS: 211 14:17:53 -1591.128045 2.3281 BFGS: 212 14:17:54 -1591.512707 2.3237 BFGS: 213 14:17:56 -1591.894338 2.3192 BFGS: 214 14:17:57 -1592.273186 2.3148 BFGS: 215 14:17:59 -1592.649468 2.3104 BFGS: 216 14:18:00 -1593.023377 2.3059 BFGS: 217 14:18:01 -1593.395083 2.3015 BFGS: 218 14:18:02 -1593.764737 2.2970 BFGS: 219 14:18:03 -1594.132475 2.2926 BFGS: 220 14:18:04 -1594.498418 2.2882 BFGS: 221 14:18:05 -1594.862678 2.2837 BFGS: 222 14:18:06 -1595.225352 2.2793 BFGS: 223 14:18:07 -1595.586531 2.2748 BFGS: 224 14:18:09 -1595.946295 2.2704 BFGS: 225 14:18:10 -1596.304720 2.2659 BFGS: 226 14:18:11 -1596.661873 2.2615 BFGS: 227 14:18:12 -1597.017817 2.2570 BFGS: 228 14:18:13 -1597.372609 2.2526 BFGS: 229 14:18:15 -1597.726300 2.2481 BFGS: 230 14:18:16 -1598.078940 2.2437 BFGS: 231 14:18:17 -1598.430571 2.2392 BFGS: 232 14:18:18 -1598.781236 2.2348 BFGS: 233 14:18:19 -1599.130973 2.2303 BFGS: 234 14:18:20 -1599.479816 2.2258 BFGS: 235 14:18:22 -1599.827797 2.2214 BFGS: 236 14:18:23 -1600.174948 2.2246 BFGS: 237 14:18:24 -1600.521295 2.2326 BFGS: 238 14:18:25 -1600.866865 2.2404 BFGS: 239 14:18:26 -1601.211681 2.2480 BFGS: 240 14:18:28 -1601.555765 2.2552 BFGS: 241 14:18:29 -1601.899139 2.2623 BFGS: 242 14:18:30 -1602.241822 2.2691 BFGS: 243 14:18:31 -1602.583831 2.2756 BFGS: 244 14:18:32 -1602.925182 2.2820 BFGS: 245 14:18:33 -1603.265892 2.2881 BFGS: 246 14:18:34 -1603.605974 2.2940 BFGS: 247 14:18:35 -1603.945441 2.2997 BFGS: 248 14:18:37 -1604.284305 2.3052 BFGS: 249 14:18:38 -1604.622578 2.3105 BFGS: 250 14:18:39 -1604.960270 2.3157 BFGS: 251 14:18:40 -1605.297390 2.3206 BFGS: 252 14:18:41 -1605.633947 2.3253 BFGS: 253 14:18:43 -1605.969949 2.3299 BFGS: 254 14:18:44 -1606.305404 2.3343 BFGS: 255 14:18:45 -1606.640317 2.3385 BFGS: 256 14:18:46 -1606.974696 2.3426 BFGS: 257 14:18:47 -1607.308544 2.3465 BFGS: 258 14:18:49 -1607.641869 2.3503 BFGS: 259 14:18:50 -1607.974673 2.3538 BFGS: 260 14:18:52 -1608.306960 2.3573 BFGS: 261 14:18:54 -1608.638735 2.3606 BFGS: 262 14:18:55 -1608.970000 2.3637 BFGS: 263 14:18:56 -1609.300758 2.3667 BFGS: 264 14:18:57 -1609.631010 2.3695 BFGS: 265 14:18:58 -1609.960759 2.3722 BFGS: 266 14:18:59 -1610.290006 2.3748 BFGS: 267 14:19:00 -1610.618752 2.3772 BFGS: 268 14:19:02 -1610.946999 2.3795 BFGS: 269 14:19:02 -1611.274745 2.3817 BFGS: 270 14:19:03 -1611.601993 2.3837 BFGS: 271 14:19:04 -1611.928741 2.3856 BFGS: 272 14:19:05 -1612.254989 2.3874 BFGS: 273 14:19:06 -1612.580737 2.3891 BFGS: 274 14:19:07 -1612.905984 2.3906 BFGS: 275 14:19:08 -1613.230728 2.3920 BFGS: 276 14:19:09 -1613.554969 2.3933 BFGS: 277 14:19:11 -1613.878704 2.3945 BFGS: 278 14:19:12 -1614.201933 2.3956 BFGS: 279 14:19:13 -1614.524653 2.3965 BFGS: 280 14:19:14 -1614.846862 2.3974 BFGS: 281 14:19:14 -1615.168558 2.3981 BFGS: 282 14:19:15 -1615.489739 2.3987 BFGS: 283 14:19:16 -1615.810402 2.3992 BFGS: 284 14:19:17 -1616.130543 2.3996 BFGS: 285 14:19:18 -1616.450162 2.3999 BFGS: 286 14:19:19 -1616.769253 2.4001 BFGS: 287 14:19:20 -1617.087815 2.4001 BFGS: 288 14:19:22 -1617.405844 2.4001 BFGS: 289 14:19:23 -1617.723336 2.4000 BFGS: 290 14:19:24 -1618.040289 2.3997 BFGS: 291 14:19:26 -1618.356699 2.3994 BFGS: 292 14:19:27 -1618.672561 2.3989 BFGS: 293 14:19:28 -1618.987873 2.3984 BFGS: 294 14:19:30 -1619.302630 2.3977 BFGS: 295 14:19:31 -1619.616829 2.3970 BFGS: 296 14:19:32 -1619.930465 2.3961 BFGS: 297 14:19:33 -1620.243534 2.3952 BFGS: 298 14:19:35 -1620.556032 2.3942 BFGS: 299 14:19:36 -1620.867955 2.3930 BFGS: 300 14:19:37 -1621.179299 2.3918 BFGS: 301 14:19:39 -1621.490059 2.3905 BFGS: 302 14:19:40 -1621.800230 2.3890 BFGS: 303 14:19:41 -1622.109808 2.3875 BFGS: 304 14:19:43 -1622.418789 2.3859 BFGS: 305 14:19:44 -1622.727168 2.3842 BFGS: 306 14:19:45 -1623.034941 2.3824 BFGS: 307 14:19:46 -1623.342101 2.3805 BFGS: 308 14:19:47 -1623.648646 2.3786 BFGS: 309 14:19:49 -1623.954569 2.3765 BFGS: 310 14:19:50 -1624.259866 2.3743 BFGS: 311 14:19:51 -1624.564532 2.3721 BFGS: 312 14:19:52 -1624.868563 2.3698 BFGS: 313 14:19:53 -1625.171952 2.3673 BFGS: 314 14:19:54 -1625.474696 2.3648 BFGS: 315 14:19:55 -1625.776789 2.3622 BFGS: 316 14:19:56 -1626.078225 2.3595 BFGS: 317 14:19:57 -1626.379001 2.3568 BFGS: 318 14:19:58 -1626.679110 2.3539 BFGS: 319 14:19:59 -1626.978548 2.3510 BFGS: 320 14:20:00 -1627.277309 2.3479 BFGS: 321 14:20:00 -1627.575388 2.3448 BFGS: 322 14:20:01 -1627.872780 2.3416 BFGS: 323 14:20:01 -1628.169480 2.3383 BFGS: 324 14:20:02 -1628.465482 2.3350 BFGS: 325 14:20:04 -1628.760781 2.3315 BFGS: 326 14:20:05 -1629.055371 2.3280 BFGS: 327 14:20:06 -1629.349248 2.3244 BFGS: 328 14:20:08 -1629.642406 2.3207 BFGS: 329 14:20:09 -1629.934839 2.3169 BFGS: 330 14:20:10 -1630.226542 2.3130 BFGS: 331 14:20:11 -1630.517510 2.3091 BFGS: 332 14:20:12 -1630.807737 2.3051 BFGS: 333 14:20:13 -1631.097218 2.3010 BFGS: 334 14:20:15 -1631.385948 2.2968 BFGS: 335 14:20:16 -1631.673920 2.2925 BFGS: 336 14:20:17 -1631.961129 2.2882 BFGS: 337 14:20:18 -1632.247571 2.2838 BFGS: 338 14:20:19 -1632.533239 2.2793 BFGS: 339 14:20:21 -1632.818127 2.2747 BFGS: 340 14:20:22 -1633.102231 2.2701 BFGS: 341 14:20:24 -1633.385545 2.2654 BFGS: 342 14:20:25 -1633.668064 2.2605 BFGS: 343 14:20:26 -1633.949781 2.2557 BFGS: 344 14:20:26 -1634.230692 2.2507 BFGS: 345 14:20:27 -1634.510790 2.2457 BFGS: 346 14:20:28 -1634.790070 2.2406 BFGS: 347 14:20:29 -1635.068527 2.2354 BFGS: 348 14:20:31 -1635.346155 2.2301 BFGS: 349 14:20:32 -1635.622948 2.2248 BFGS: 350 14:20:33 -1635.898901 2.2194 BFGS: 351 14:20:35 -1636.174008 2.2139 BFGS: 352 14:20:36 -1636.448264 2.2084 BFGS: 353 14:20:38 -1636.721663 2.2028 BFGS: 354 14:20:39 -1636.994199 2.1971 BFGS: 355 14:20:40 -1637.265867 2.1913 BFGS: 356 14:20:41 -1637.536662 2.1855 BFGS: 357 14:20:43 -1637.806577 2.1796 BFGS: 358 14:20:44 -1638.075607 2.1736 BFGS: 359 14:20:45 -1638.343747 2.1675 BFGS: 360 14:20:46 -1638.610991 2.1614 BFGS: 361 14:20:47 -1638.877332 2.1552 BFGS: 362 14:20:48 -1639.142767 2.1489 BFGS: 363 14:20:49 -1639.407289 2.1426 BFGS: 364 14:20:50 -1639.670892 2.1362 BFGS: 365 14:20:51 -1639.933570 2.1297 BFGS: 366 14:20:52 -1640.195320 2.1232 BFGS: 367 14:20:54 -1640.456133 2.1166 BFGS: 368 14:20:54 -1640.716006 2.1099 BFGS: 369 14:20:55 -1640.974932 2.1032 BFGS: 370 14:20:56 -1641.232906 2.0964 BFGS: 371 14:20:58 -1641.489922 2.0895 BFGS: 372 14:20:59 -1641.745975 2.0826 BFGS: 373 14:21:00 -1642.001058 2.0755 BFGS: 374 14:21:01 -1642.255167 2.0685 BFGS: 375 14:21:02 -1642.508296 2.0613 BFGS: 376 14:21:03 -1642.760438 2.0541 BFGS: 377 14:21:04 -1643.011589 2.0468 BFGS: 378 14:21:05 -1643.261743 2.0395 BFGS: 379 14:21:06 -1643.510895 2.0321 BFGS: 380 14:21:07 -1643.759038 2.0246 BFGS: 381 14:21:08 -1644.006167 2.0171 BFGS: 382 14:21:09 -1644.252277 2.0095 BFGS: 383 14:21:10 -1644.497361 2.0019 BFGS: 384 14:21:11 -1644.741415 1.9942 BFGS: 385 14:21:12 -1644.984433 1.9864 BFGS: 386 14:21:13 -1645.226408 1.9785 BFGS: 387 14:21:14 -1645.467336 1.9706 BFGS: 388 14:21:15 -1645.707211 1.9627 BFGS: 389 14:21:17 -1645.946027 1.9546 BFGS: 390 14:21:18 -1646.183779 1.9465 BFGS: 391 14:21:19 -1646.420461 1.9384 BFGS: 392 14:21:21 -1646.656068 1.9302 BFGS: 393 14:21:22 -1646.890593 1.9219 BFGS: 394 14:21:22 -1647.124032 1.9136 BFGS: 395 14:21:23 -1647.356378 1.9052 BFGS: 396 14:21:24 -1647.587627 1.8968 BFGS: 397 14:21:25 -1647.817772 1.8882 BFGS: 398 14:21:26 -1648.046808 1.8797 BFGS: 399 14:21:27 -1648.274729 1.8711 BFGS: 400 14:21:28 -1648.501530 1.8624 BFGS: 401 14:21:30 -1648.727205 1.8536 BFGS: 402 14:21:32 -1648.951749 1.8448 BFGS: 403 14:21:33 -1649.175156 1.8360 BFGS: 404 14:21:34 -1649.397420 1.8271 BFGS: 405 14:21:35 -1649.618536 1.8181 BFGS: 406 14:21:36 -1649.838498 1.8091 BFGS: 407 14:21:37 -1650.057301 1.8000 BFGS: 408 14:21:38 -1650.274939 1.7909 BFGS: 409 14:21:39 -1650.491406 1.7817 BFGS: 410 14:21:40 -1650.706697 1.7724 BFGS: 411 14:21:41 -1650.920806 1.7631 BFGS: 412 14:21:42 -1651.133728 1.7538 BFGS: 413 14:21:43 -1651.345457 1.7444 BFGS: 414 14:21:44 -1651.555987 1.7349 BFGS: 415 14:21:45 -1651.765313 1.7254 BFGS: 416 14:21:46 -1651.973429 1.7158 BFGS: 417 14:21:47 -1652.180330 1.7062 BFGS: 418 14:21:48 -1652.386010 1.6965 BFGS: 419 14:21:49 -1652.590463 1.6868 BFGS: 420 14:21:51 -1652.793684 1.6770 BFGS: 421 14:21:51 -1652.995667 1.6672 BFGS: 422 14:21:53 -1653.196407 1.6573 BFGS: 423 14:21:54 -1653.395897 1.6473 BFGS: 424 14:21:55 -1653.594133 1.6373 BFGS: 425 14:21:57 -1653.791109 1.6273 BFGS: 426 14:21:58 -1653.986819 1.6172 BFGS: 427 14:22:00 -1654.181257 1.6071 BFGS: 428 14:22:01 -1654.374418 1.5969 BFGS: 429 14:22:02 -1654.566296 1.5866 BFGS: 430 14:22:03 -1654.756885 1.5764 BFGS: 431 14:22:04 -1654.946180 1.5660 BFGS: 432 14:22:06 -1655.134176 1.5556 BFGS: 433 14:22:07 -1655.320865 1.5452 BFGS: 434 14:22:08 -1655.506244 1.5347 BFGS: 435 14:22:09 -1655.690306 1.5242 BFGS: 436 14:22:10 -1655.873045 1.5136 BFGS: 437 14:22:12 -1656.054456 1.5030 BFGS: 438 14:22:13 -1656.234533 1.4923 BFGS: 439 14:22:13 -1656.413271 1.4816 BFGS: 440 14:22:14 -1656.590663 1.4708 BFGS: 441 14:22:15 -1656.766704 1.4600 BFGS: 442 14:22:16 -1656.941389 1.4491 BFGS: 443 14:22:17 -1657.114711 1.4382 BFGS: 444 14:22:18 -1657.286664 1.4272 BFGS: 445 14:22:19 -1657.457244 1.4162 BFGS: 446 14:22:20 -1657.626444 1.4052 BFGS: 447 14:22:22 -1657.794259 1.3941 BFGS: 448 14:22:23 -1657.960682 1.3829 BFGS: 449 14:22:24 -1658.125708 1.3718 BFGS: 450 14:22:25 -1658.289332 1.3605 BFGS: 451 14:22:26 -1658.451546 1.3493 BFGS: 452 14:22:27 -1658.612347 1.3380 BFGS: 453 14:22:28 -1658.771727 1.3266 BFGS: 454 14:22:29 -1658.929680 1.3152 BFGS: 455 14:22:31 -1659.086202 1.3038 BFGS: 456 14:22:32 -1659.241286 1.2923 BFGS: 457 14:22:34 -1659.394926 1.2807 BFGS: 458 14:22:35 -1659.547117 1.2692 BFGS: 459 14:22:36 -1659.697852 1.2576 BFGS: 460 14:22:37 -1659.847125 1.2459 BFGS: 461 14:22:38 -1659.994932 1.2342 BFGS: 462 14:22:38 -1660.141264 1.2225 BFGS: 463 14:22:39 -1660.286118 1.2107 BFGS: 464 14:22:39 -1660.429486 1.1989 BFGS: 465 14:22:40 -1660.571363 1.1870 BFGS: 466 14:22:40 -1660.711743 1.1751 BFGS: 467 14:22:41 -1660.850619 1.1632 BFGS: 468 14:22:41 -1660.987986 1.1512 BFGS: 469 14:22:42 -1661.123837 1.1392 BFGS: 470 14:22:43 -1661.258167 1.1271 BFGS: 471 14:22:44 -1661.390969 1.1150 BFGS: 472 14:22:45 -1661.522237 1.1029 BFGS: 473 14:22:46 -1661.651965 1.0907 BFGS: 474 14:22:47 -1661.780147 1.0785 BFGS: 475 14:22:48 -1661.906777 1.0662 BFGS: 476 14:22:49 -1662.031848 1.0539 BFGS: 477 14:22:52 -1662.155354 1.0416 BFGS: 478 14:22:54 -1662.277289 1.0292 BFGS: 479 14:22:55 -1662.397646 1.0168 BFGS: 480 14:22:57 -1662.516420 1.0044 BFGS: 481 14:22:58 -1662.633604 0.9919 BFGS: 482 14:22:59 -1662.749191 0.9794 BFGS: 483 14:23:01 -1662.863175 0.9668 BFGS: 484 14:23:02 -1662.975550 0.9543 BFGS: 485 14:23:04 -1663.086309 0.9416 BFGS: 486 14:23:05 -1663.195445 0.9290 BFGS: 487 14:23:06 -1663.302952 0.9163 BFGS: 488 14:23:08 -1663.408824 0.9036 BFGS: 489 14:23:09 -1663.513054 0.8908 BFGS: 490 14:23:10 -1663.615635 0.8780 BFGS: 491 14:23:11 -1663.716560 0.8652 BFGS: 492 14:23:12 -1663.815823 0.8523 BFGS: 493 14:23:13 -1663.913417 0.8394 BFGS: 494 14:23:14 -1664.009335 0.8265 BFGS: 495 14:23:15 -1664.103571 0.8135 BFGS: 496 14:23:15 -1664.196117 0.8005 BFGS: 497 14:23:16 -1664.286966 0.7874 BFGS: 498 14:23:17 -1664.376111 0.7744 BFGS: 499 14:23:18 -1664.463546 0.7613 BFGS: 500 14:23:19 -1664.549262 0.7481 BFGS: 501 14:23:19 -1664.633254 0.7350 BFGS: 502 14:23:20 -1664.715513 0.7218 BFGS: 503 14:23:20 -1664.796033 0.7085 BFGS: 504 14:23:21 -1664.874806 0.6953 BFGS: 505 14:23:22 -1664.951824 0.6820 BFGS: 506 14:23:23 -1665.027080 0.6686 BFGS: 507 14:23:24 -1665.100567 0.6553 BFGS: 508 14:23:26 -1665.172277 0.6419 BFGS: 509 14:23:27 -1665.242202 0.6284 BFGS: 510 14:23:29 -1665.310334 0.6150 BFGS: 511 14:23:30 -1665.376665 0.6015 BFGS: 512 14:23:31 -1665.441188 0.5880 BFGS: 513 14:23:32 -1665.503894 0.5744 BFGS: 514 14:23:33 -1665.564775 0.5608 BFGS: 515 14:23:34 -1665.623823 0.5472 BFGS: 516 14:23:35 -1665.681029 0.5336 BFGS: 517 14:23:36 -1665.736384 0.5199 BFGS: 518 14:23:37 -1665.789881 0.5062 BFGS: 519 14:23:38 -1665.841509 0.4924 BFGS: 520 14:23:40 -1665.891261 0.4786 BFGS: 521 14:23:41 -1665.939127 0.4648 BFGS: 522 14:23:42 -1665.985098 0.4510 BFGS: 523 14:23:44 -1666.029164 0.4371 BFGS: 524 14:23:45 -1666.071316 0.4232 BFGS: 525 14:23:47 -1666.111543 0.4092 BFGS: 526 14:23:48 -1666.149836 0.3952 BFGS: 527 14:23:49 -1666.186184 0.3812 BFGS: 528 14:23:50 -1666.220577 0.3671 BFGS: 529 14:23:53 -1666.253003 0.3530 BFGS: 530 14:23:54 -1666.283452 0.3389 BFGS: 531 14:23:55 -1666.311911 0.3247 BFGS: 532 14:23:56 -1666.338370 0.3105 BFGS: 533 14:23:57 -1666.362815 0.2962 BFGS: 534 14:23:58 -1666.385234 0.2819 BFGS: 535 14:23:59 -1666.405613 0.2675 BFGS: 536 14:24:00 -1666.423939 0.2530 BFGS: 537 14:24:01 -1666.440197 0.2385 BFGS: 538 14:24:02 -1666.454373 0.2239 BFGS: 539 14:24:03 -1666.466452 0.2092 BFGS: 540 14:24:04 -1666.476419 0.1944 BFGS: 541 14:24:06 -1666.484260 0.1795 BFGS: 542 14:24:07 -1666.489971 0.1643 BFGS: 543 14:24:08 -1666.493566 0.1487 BFGS: 544 14:24:10 -1666.495149 0.1339 BFGS: 545 14:24:10 -1666.495789 0.1302 BFGS: 546 14:24:11 -1666.500454 0.1084 BFGS: 547 14:24:12 -1666.506899 0.0844 BFGS: 548 14:24:13 -1666.513915 0.0644 BFGS: 549 14:24:14 -1666.518156 0.0553 BFGS: 550 14:24:15 -1666.520945 0.0476 BFGS: 551 14:24:16 -1666.522416 0.0413 BFGS: 552 14:24:17 -1666.522681 0.0313 BFGS: 553 14:24:18 -1666.522761 0.0300 BFGS: 554 14:24:19 -1666.522891 0.0150 BFGS: 555 14:24:20 -1666.522970 0.0042 BFGS: 556 14:24:21 -1666.522995 0.0024 BFGS: 557 14:24:22 -1666.523003 0.0024 BFGS: 558 14:24:23 -1666.523008 0.0016 BFGS: 559 14:24:24 -1666.523010 0.0005 BFGS: 560 14:24:25 -1666.523010 0.0001 BFGS: 561 14:24:26 -1666.523010 0.0001 BFGS: 562 14:24:26 -1666.523010 0.0000 BFGS: 563 14:24:28 -1666.523010 0.0000 BFGS: 564 14:24:28 -1666.523010 0.0000 BFGS: 565 14:24:29 -1666.523010 0.0000 BFGS: 566 14:24:30 -1666.523010 0.0000 BFGS: 567 14:24:31 -1666.523010 0.0000 BFGS: 568 14:24:33 -1666.523010 0.0000 BFGS: 569 14:24:34 -1666.523010 0.0000 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 5.00000000e-01] [5.56453289e-01 2.48435792e-01 5.00000000e-01] [4.43546711e-01 2.48435792e-01 5.00000000e-01] [5.00000000e-01 5.56453289e-01 7.51564208e-01] [5.00000000e-01 4.43546711e-01 7.51564208e-01] [5.00000000e-01 5.56453289e-01 2.48435792e-01] [5.00000000e-01 4.43546711e-01 2.48435792e-01] [2.51564208e-01 5.00000000e-01 5.64532891e-02] [2.51564208e-01 5.00000000e-01 9.43546711e-01] [7.48435792e-01 5.00000000e-01 5.64532891e-02] [7.48435792e-01 5.00000000e-01 9.43546711e-01] [5.56453289e-01 2.51564208e-01 0.00000000e+00] [4.43546711e-01 2.51564208e-01 0.00000000e+00] [5.56453289e-01 7.48435792e-01 1.16816741e-35] [4.43546711e-01 7.48435792e-01 1.99239924e-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 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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([[13.319988437630212, 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