element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 14:14:49 -1582.721241 1.1770 BFGS: 1 14:14:50 -1586.129999 1.0002 BFGS: 2 14:14:51 -1593.363863 0.5700 BFGS: 3 14:14:52 -1596.678981 0.2094 BFGS: 4 14:14:54 -1596.973053 0.1619 BFGS: 5 14:14:55 -1596.987549 0.1773 BFGS: 6 14:14:56 -1597.004064 0.1868 BFGS: 7 14:14:58 -1597.015423 0.1848 BFGS: 8 14:15:00 -1597.026977 0.1773 BFGS: 9 14:15:01 -1597.037452 0.1700 BFGS: 10 14:15:03 -1597.046102 0.1672 BFGS: 11 14:15:04 -1597.051943 0.1697 BFGS: 12 14:15:05 -1597.057748 0.1744 BFGS: 13 14:15:07 -1597.068471 0.1818 BFGS: 14 14:15:08 -1597.085426 0.1891 BFGS: 15 14:15:09 -1597.103659 0.1940 BFGS: 16 14:15:10 -1597.123190 0.1976 BFGS: 17 14:15:12 -1597.143717 0.2005 BFGS: 18 14:15:13 -1597.164994 0.2030 BFGS: 19 14:15:14 -1597.186850 0.2052 BFGS: 20 14:15:16 -1597.209162 0.2071 BFGS: 21 14:15:17 -1597.231841 0.2090 BFGS: 22 14:15:18 -1597.254819 0.2107 BFGS: 23 14:15:20 -1597.278045 0.2123 BFGS: 24 14:15:21 -1597.301477 0.2138 BFGS: 25 14:15:23 -1597.325080 0.2153 BFGS: 26 14:15:25 -1597.348824 0.2168 BFGS: 27 14:15:26 -1597.372681 0.2182 BFGS: 28 14:15:27 -1597.396626 0.2196 BFGS: 29 14:15:29 -1597.420631 0.2210 BFGS: 30 14:15:31 -1597.444662 0.2224 BFGS: 31 14:15:32 -1597.468789 0.2238 BFGS: 32 14:15:33 -1597.493075 0.2251 BFGS: 33 14:15:35 -1597.517574 0.2264 BFGS: 34 14:15:36 -1597.542330 0.2277 BFGS: 35 14:15:37 -1597.567376 0.2289 BFGS: 36 14:15:39 -1597.592736 0.2301 BFGS: 37 14:15:40 -1597.618427 0.2313 BFGS: 38 14:15:42 -1597.644457 0.2324 BFGS: 39 14:15:43 -1597.670826 0.2334 BFGS: 40 14:15:44 -1597.697531 0.2344 BFGS: 41 14:15:45 -1597.724564 0.2353 BFGS: 42 14:15:47 -1597.751915 0.2362 BFGS: 43 14:15:48 -1597.779572 0.2371 BFGS: 44 14:15:50 -1597.807520 0.2379 BFGS: 45 14:15:51 -1597.835748 0.2387 BFGS: 46 14:15:52 -1597.864240 0.2395 BFGS: 47 14:15:54 -1597.892983 0.2403 BFGS: 48 14:15:55 -1597.921964 0.2410 BFGS: 49 14:15:55 -1597.951171 0.2417 BFGS: 50 14:15:57 -1597.980592 0.2424 BFGS: 51 14:15:58 -1598.010216 0.2430 BFGS: 52 14:15:59 -1598.040034 0.2437 BFGS: 53 14:16:01 -1598.070035 0.2443 BFGS: 54 14:16:01 -1598.100213 0.2449 BFGS: 55 14:16:03 -1598.130558 0.2455 BFGS: 56 14:16:04 -1598.161064 0.2461 BFGS: 57 14:16:05 -1598.191724 0.2467 BFGS: 58 14:16:07 -1598.222532 0.2473 BFGS: 59 14:16:09 -1598.253484 0.2478 BFGS: 60 14:16:11 -1598.284574 0.2484 BFGS: 61 14:16:14 -1598.315798 0.2490 BFGS: 62 14:16:15 -1598.347153 0.2495 BFGS: 63 14:16:16 -1598.378634 0.2501 BFGS: 64 14:16:17 -1598.410238 0.2506 BFGS: 65 14:16:18 -1598.441963 0.2512 BFGS: 66 14:16:19 -1598.473806 0.2517 BFGS: 67 14:16:20 -1598.505766 0.2522 BFGS: 68 14:16:21 -1598.537838 0.2528 BFGS: 69 14:16:23 -1598.570023 0.2533 BFGS: 70 14:16:24 -1598.602319 0.2539 BFGS: 71 14:16:25 -1598.634723 0.2544 BFGS: 72 14:16:27 -1598.667235 0.2549 BFGS: 73 14:16:29 -1598.699853 0.2555 BFGS: 74 14:16:30 -1598.732578 0.2560 BFGS: 75 14:16:32 -1598.765407 0.2565 BFGS: 76 14:16:33 -1598.798340 0.2571 BFGS: 77 14:16:35 -1598.831377 0.2576 BFGS: 78 14:16:36 -1598.864517 0.2582 BFGS: 79 14:16:37 -1598.897759 0.2587 BFGS: 80 14:16:38 -1598.931103 0.2592 BFGS: 81 14:16:39 -1598.964549 0.2598 BFGS: 82 14:16:41 -1598.998097 0.2603 BFGS: 83 14:16:42 -1599.031747 0.2609 BFGS: 84 14:16:43 -1599.065497 0.2614 BFGS: 85 14:16:44 -1599.099349 0.2620 BFGS: 86 14:16:45 -1599.133303 0.2625 BFGS: 87 14:16:46 -1599.167357 0.2631 BFGS: 88 14:16:47 -1599.201513 0.2636 BFGS: 89 14:16:48 -1599.235770 0.2642 BFGS: 90 14:16:49 -1599.270129 0.2647 BFGS: 91 14:16:50 -1599.304590 0.2653 BFGS: 92 14:16:52 -1599.339152 0.2659 BFGS: 93 14:16:53 -1599.373817 0.2664 BFGS: 94 14:16:55 -1599.408583 0.2670 BFGS: 95 14:16:56 -1599.443453 0.2676 BFGS: 96 14:16:57 -1599.478425 0.2682 BFGS: 97 14:16:59 -1599.513500 0.2687 BFGS: 98 14:17:00 -1599.548678 0.2693 BFGS: 99 14:17:01 -1599.583960 0.2699 BFGS: 100 14:17:02 -1599.619347 0.2705 BFGS: 101 14:17:03 -1599.654837 0.2711 BFGS: 102 14:17:05 -1599.690432 0.2717 BFGS: 103 14:17:06 -1599.726132 0.2722 BFGS: 104 14:17:07 -1599.761938 0.2728 BFGS: 105 14:17:08 -1599.797849 0.2734 BFGS: 106 14:17:09 -1599.833866 0.2740 BFGS: 107 14:17:10 -1599.869990 0.2746 BFGS: 108 14:17:11 -1599.906221 0.2752 BFGS: 109 14:17:12 -1599.942559 0.2759 BFGS: 110 14:17:13 -1599.979004 0.2765 BFGS: 111 14:17:15 -1600.015558 0.2771 BFGS: 112 14:17:15 -1600.052221 0.2777 BFGS: 113 14:17:17 -1600.088992 0.2783 BFGS: 114 14:17:18 -1600.125873 0.2789 BFGS: 115 14:17:18 -1600.162863 0.2796 BFGS: 116 14:17:19 -1600.199964 0.2802 BFGS: 117 14:17:20 -1600.237176 0.2808 BFGS: 118 14:17:21 -1600.274499 0.2815 BFGS: 119 14:17:22 -1600.311933 0.2821 BFGS: 120 14:17:23 -1600.349480 0.2827 BFGS: 121 14:17:24 -1600.387139 0.2834 BFGS: 122 14:17:26 -1600.424911 0.2840 BFGS: 123 14:17:27 -1600.462797 0.2847 BFGS: 124 14:17:27 -1600.500796 0.2853 BFGS: 125 14:17:28 -1600.538911 0.2860 BFGS: 126 14:17:29 -1600.577140 0.2867 BFGS: 127 14:17:30 -1600.615484 0.2873 BFGS: 128 14:17:32 -1600.653945 0.2880 BFGS: 129 14:17:32 -1600.692522 0.2887 BFGS: 130 14:17:33 -1600.731216 0.2893 BFGS: 131 14:17:34 -1600.770027 0.2900 BFGS: 132 14:17:35 -1600.808957 0.2907 BFGS: 133 14:17:36 -1600.848005 0.2914 BFGS: 134 14:17:37 -1600.887171 0.2921 BFGS: 135 14:17:38 -1600.926458 0.2928 BFGS: 136 14:17:39 -1600.965864 0.2934 BFGS: 137 14:17:40 -1601.005391 0.2941 BFGS: 138 14:17:41 -1601.045039 0.2948 BFGS: 139 14:17:42 -1601.084809 0.2956 BFGS: 140 14:17:43 -1601.124700 0.2963 BFGS: 141 14:17:44 -1601.164715 0.2970 BFGS: 142 14:17:46 -1601.204853 0.2977 BFGS: 143 14:17:47 -1601.245114 0.2984 BFGS: 144 14:17:48 -1601.285500 0.2991 BFGS: 145 14:17:50 -1601.326011 0.2998 BFGS: 146 14:17:51 -1601.366647 0.3006 BFGS: 147 14:17:53 -1601.407409 0.3013 BFGS: 148 14:17:54 -1601.448298 0.3020 BFGS: 149 14:17:57 -1601.489314 0.3028 BFGS: 150 14:17:59 -1601.530457 0.3035 BFGS: 151 14:18:00 -1601.571729 0.3043 BFGS: 152 14:18:01 -1601.613130 0.3050 BFGS: 153 14:18:02 -1601.654660 0.3058 BFGS: 154 14:18:03 -1601.696320 0.3065 BFGS: 155 14:18:03 -1601.738111 0.3073 BFGS: 156 14:18:04 -1601.780034 0.3081 BFGS: 157 14:18:05 -1601.822088 0.3088 BFGS: 158 14:18:06 -1601.864274 0.3096 BFGS: 159 14:18:07 -1601.906594 0.3104 BFGS: 160 14:18:09 -1601.949047 0.3112 BFGS: 161 14:18:10 -1601.991634 0.3120 BFGS: 162 14:18:12 -1602.034357 0.3127 BFGS: 163 14:18:14 -1602.077215 0.3135 BFGS: 164 14:18:15 -1602.120209 0.3143 BFGS: 165 14:18:17 -1602.163340 0.3151 BFGS: 166 14:18:19 -1602.206608 0.3159 BFGS: 167 14:18:20 -1602.250015 0.3168 BFGS: 168 14:18:22 -1602.293560 0.3176 BFGS: 169 14:18:25 -1602.337245 0.3184 BFGS: 170 14:18:27 -1602.381070 0.3192 BFGS: 171 14:18:28 -1602.425035 0.3200 BFGS: 172 14:18:29 -1602.469142 0.3209 BFGS: 173 14:18:30 -1602.513391 0.3217 BFGS: 174 14:18:32 -1602.557782 0.3225 BFGS: 175 14:18:33 -1602.602318 0.3234 BFGS: 176 14:18:36 -1602.646997 0.3242 BFGS: 177 14:18:38 -1602.691821 0.3251 BFGS: 178 14:18:39 -1602.736790 0.3259 BFGS: 179 14:18:41 -1602.781906 0.3268 BFGS: 180 14:18:42 -1602.827168 0.3277 BFGS: 181 14:18:44 -1602.872578 0.3285 BFGS: 182 14:18:45 -1602.918137 0.3294 BFGS: 183 14:18:46 -1602.963845 0.3303 BFGS: 184 14:18:48 -1603.009702 0.3312 BFGS: 185 14:18:49 -1603.055710 0.3321 BFGS: 186 14:18:50 -1603.101869 0.3330 BFGS: 187 14:18:51 -1603.148180 0.3339 BFGS: 188 14:18:52 -1603.194644 0.3348 BFGS: 189 14:18:53 -1603.241261 0.3357 BFGS: 190 14:18:54 -1603.288033 0.3366 BFGS: 191 14:18:55 -1603.334960 0.3375 BFGS: 192 14:18:56 -1603.382042 0.3384 BFGS: 193 14:18:57 -1603.429282 0.3394 BFGS: 194 14:18:58 -1603.476678 0.3403 BFGS: 195 14:18:59 -1603.524233 0.3412 BFGS: 196 14:18:59 -1603.571947 0.3422 BFGS: 197 14:19:00 -1603.619820 0.3431 BFGS: 198 14:19:01 -1603.667854 0.3441 BFGS: 199 14:19:02 -1603.716050 0.3450 BFGS: 200 14:19:03 -1603.764408 0.3460 BFGS: 201 14:19:04 -1603.812929 0.3470 BFGS: 202 14:19:05 -1603.861614 0.3479 BFGS: 203 14:19:06 -1603.910463 0.3489 BFGS: 204 14:19:06 -1603.959478 0.3499 BFGS: 205 14:19:07 -1604.008660 0.3509 BFGS: 206 14:19:08 -1604.058009 0.3519 BFGS: 207 14:19:09 -1604.107526 0.3529 BFGS: 208 14:19:10 -1604.157213 0.3539 BFGS: 209 14:19:11 -1604.207069 0.3549 BFGS: 210 14:19:12 -1604.257096 0.3559 BFGS: 211 14:19:13 -1604.307295 0.3569 BFGS: 212 14:19:14 -1604.357667 0.3580 BFGS: 213 14:19:15 -1604.408212 0.3590 BFGS: 214 14:19:16 -1604.458932 0.3600 BFGS: 215 14:19:17 -1604.509828 0.3611 BFGS: 216 14:19:18 -1604.560900 0.3621 BFGS: 217 14:19:18 -1604.612149 0.3632 BFGS: 218 14:19:19 -1604.663576 0.3643 BFGS: 219 14:19:20 -1604.715183 0.3653 BFGS: 220 14:19:21 -1604.766970 0.3664 BFGS: 221 14:19:22 -1604.818939 0.3675 BFGS: 222 14:19:23 -1604.871090 0.3686 BFGS: 223 14:19:24 -1604.923424 0.3697 BFGS: 224 14:19:25 -1604.975942 0.3708 BFGS: 225 14:19:26 -1605.028645 0.3719 BFGS: 226 14:19:27 -1605.081535 0.3730 BFGS: 227 14:19:29 -1605.134613 0.3741 BFGS: 228 14:19:30 -1605.187878 0.3752 BFGS: 229 14:19:32 -1605.241334 0.3764 BFGS: 230 14:19:33 -1605.294979 0.3775 BFGS: 231 14:19:34 -1605.348817 0.3786 BFGS: 232 14:19:35 -1605.402847 0.3798 BFGS: 233 14:19:36 -1605.457071 0.3809 BFGS: 234 14:19:37 -1605.511490 0.3821 BFGS: 235 14:19:38 -1605.566105 0.3833 BFGS: 236 14:19:39 -1605.620917 0.3845 BFGS: 237 14:19:40 -1605.675928 0.3856 BFGS: 238 14:19:41 -1605.731138 0.3868 BFGS: 239 14:19:42 -1605.786548 0.3880 BFGS: 240 14:19:43 -1605.842161 0.3892 BFGS: 241 14:19:45 -1605.897976 0.3905 BFGS: 242 14:19:46 -1605.953996 0.3917 BFGS: 243 14:19:47 -1606.010221 0.3929 BFGS: 244 14:19:49 -1606.066653 0.3941 BFGS: 245 14:19:52 -1606.123293 0.3954 BFGS: 246 14:19:53 -1606.180142 0.3966 BFGS: 247 14:19:55 -1606.237201 0.3979 BFGS: 248 14:19:56 -1606.294472 0.3992 BFGS: 249 14:19:57 -1606.351956 0.4004 BFGS: 250 14:19:59 -1606.409655 0.4017 BFGS: 251 14:20:00 -1606.467569 0.4030 BFGS: 252 14:20:01 -1606.525699 0.4043 BFGS: 253 14:20:03 -1606.584048 0.4056 BFGS: 254 14:20:04 -1606.642617 0.4069 BFGS: 255 14:20:06 -1606.701407 0.4083 BFGS: 256 14:20:07 -1606.760419 0.4096 BFGS: 257 14:20:09 -1606.819655 0.4109 BFGS: 258 14:20:10 -1606.879116 0.4123 BFGS: 259 14:20:12 -1606.938804 0.4136 BFGS: 260 14:20:13 -1606.998719 0.4150 BFGS: 261 14:20:14 -1607.058865 0.4164 BFGS: 262 14:20:15 -1607.119241 0.4178 BFGS: 263 14:20:16 -1607.179850 0.4191 BFGS: 264 14:20:18 -1607.240693 0.4205 BFGS: 265 14:20:21 -1607.301771 0.4220 BFGS: 266 14:20:22 -1607.363086 0.4234 BFGS: 267 14:20:23 -1607.424641 0.4248 BFGS: 268 14:20:24 -1607.486435 0.4262 BFGS: 269 14:20:27 -1607.548471 0.4277 BFGS: 270 14:20:28 -1607.610751 0.4291 BFGS: 271 14:20:30 -1607.673276 0.4306 BFGS: 272 14:20:31 -1607.736048 0.4321 BFGS: 273 14:20:32 -1607.799068 0.4336 BFGS: 274 14:20:34 -1607.862338 0.4351 BFGS: 275 14:20:35 -1607.925860 0.4366 BFGS: 276 14:20:36 -1607.989636 0.4381 BFGS: 277 14:20:37 -1608.053667 0.4396 BFGS: 278 14:20:39 -1608.117955 0.4411 BFGS: 279 14:20:40 -1608.182502 0.4427 BFGS: 280 14:20:42 -1608.247310 0.4443 BFGS: 281 14:20:44 -1608.312381 0.4458 BFGS: 282 14:20:45 -1608.377716 0.4474 BFGS: 283 14:20:48 -1608.443317 0.4490 BFGS: 284 14:20:50 -1608.509187 0.4506 BFGS: 285 14:20:52 -1608.575327 0.4522 BFGS: 286 14:20:53 -1608.641739 0.4538 BFGS: 287 14:20:54 -1608.708426 0.4555 BFGS: 288 14:20:55 -1608.775389 0.4571 BFGS: 289 14:20:57 -1608.842630 0.4588 BFGS: 290 14:20:58 -1608.910151 0.4604 BFGS: 291 14:21:00 -1608.977955 0.4621 BFGS: 292 14:21:01 -1609.046044 0.4638 BFGS: 293 14:21:03 -1609.114419 0.4655 BFGS: 294 14:21:05 -1609.183083 0.4672 BFGS: 295 14:21:07 -1609.252039 0.4690 BFGS: 296 14:21:08 -1609.321287 0.4707 BFGS: 297 14:21:11 -1609.390832 0.4725 BFGS: 298 14:21:12 -1609.460675 0.4743 BFGS: 299 14:21:13 -1609.530818 0.4760 BFGS: 300 14:21:14 -1609.601264 0.4778 BFGS: 301 14:21:16 -1609.672015 0.4796 BFGS: 302 14:21:17 -1609.743073 0.4815 BFGS: 303 14:21:18 -1609.814442 0.4833 BFGS: 304 14:21:19 -1609.886123 0.4852 BFGS: 305 14:21:22 -1609.958120 0.4870 BFGS: 306 14:21:24 -1610.030434 0.4889 BFGS: 307 14:21:24 -1610.103069 0.4908 BFGS: 308 14:21:26 -1610.176027 0.4927 BFGS: 309 14:21:27 -1610.249311 0.4946 BFGS: 310 14:21:28 -1610.322924 0.4966 BFGS: 311 14:21:30 -1610.396868 0.4985 BFGS: 312 14:21:31 -1610.471146 0.5005 BFGS: 313 14:21:32 -1610.545762 0.5025 BFGS: 314 14:21:33 -1610.620718 0.5045 BFGS: 315 14:21:34 -1610.696016 0.5065 BFGS: 316 14:21:35 -1610.771661 0.5086 BFGS: 317 14:21:37 -1610.847656 0.5106 BFGS: 318 14:21:37 -1610.924002 0.5127 BFGS: 319 14:21:38 -1611.000705 0.5148 BFGS: 320 14:21:39 -1611.077766 0.5169 BFGS: 321 14:21:40 -1611.155189 0.5190 BFGS: 322 14:21:42 -1611.232978 0.5212 BFGS: 323 14:21:43 -1611.311136 0.5233 BFGS: 324 14:21:44 -1611.389666 0.5255 BFGS: 325 14:21:45 -1611.468572 0.5277 BFGS: 326 14:21:46 -1611.547858 0.5299 BFGS: 327 14:21:47 -1611.627528 0.5321 BFGS: 328 14:21:48 -1611.707584 0.5344 BFGS: 329 14:21:49 -1611.788031 0.5367 BFGS: 330 14:21:50 -1611.868873 0.5390 BFGS: 331 14:21:51 -1611.950113 0.5413 BFGS: 332 14:21:52 -1612.031757 0.5436 BFGS: 333 14:21:53 -1612.113807 0.5460 BFGS: 334 14:21:54 -1612.196268 0.5484 BFGS: 335 14:21:55 -1612.279144 0.5508 BFGS: 336 14:21:56 -1612.362440 0.5532 BFGS: 337 14:21:56 -1612.446161 0.5556 BFGS: 338 14:21:58 -1612.530310 0.5581 BFGS: 339 14:21:59 -1612.614892 0.5606 BFGS: 340 14:22:00 -1612.699912 0.5631 BFGS: 341 14:22:01 -1612.785375 0.5657 BFGS: 342 14:22:02 -1612.871286 0.5682 BFGS: 343 14:22:03 -1612.957650 0.5708 BFGS: 344 14:22:04 -1613.044472 0.5734 BFGS: 345 14:22:06 -1613.131757 0.5761 BFGS: 346 14:22:06 -1613.219511 0.5788 BFGS: 347 14:22:08 -1613.307739 0.5814 BFGS: 348 14:22:09 -1613.396446 0.5842 BFGS: 349 14:22:10 -1613.485640 0.5869 BFGS: 350 14:22:11 -1613.575324 0.5897 BFGS: 351 14:22:12 -1613.665507 0.5925 BFGS: 352 14:22:13 -1613.756193 0.5953 BFGS: 353 14:22:15 -1613.847388 0.5982 BFGS: 354 14:22:16 -1613.939101 0.6011 BFGS: 355 14:22:17 -1614.031337 0.6040 BFGS: 356 14:22:18 -1614.124102 0.6070 BFGS: 357 14:22:20 -1614.217405 0.6100 BFGS: 358 14:22:22 -1614.311252 0.6130 BFGS: 359 14:22:23 -1614.405650 0.6161 BFGS: 360 14:22:24 -1614.500608 0.6192 BFGS: 361 14:22:25 -1614.596132 0.6223 BFGS: 362 14:22:26 -1614.692232 0.6255 BFGS: 363 14:22:28 -1614.788915 0.6287 BFGS: 364 14:22:29 -1614.886189 0.6319 BFGS: 365 14:22:30 -1614.984064 0.6352 BFGS: 366 14:22:31 -1615.082548 0.6385 BFGS: 367 14:22:32 -1615.181650 0.6418 BFGS: 368 14:22:33 -1615.281381 0.6452 BFGS: 369 14:22:34 -1615.381749 0.6487 BFGS: 370 14:22:35 -1615.482766 0.6522 BFGS: 371 14:22:36 -1615.584440 0.6557 BFGS: 372 14:22:38 -1615.686784 0.6592 BFGS: 373 14:22:39 -1615.789809 0.6629 BFGS: 374 14:22:40 -1615.893525 0.6665 BFGS: 375 14:22:40 -1615.997944 0.6702 BFGS: 376 14:22:41 -1616.103080 0.6740 BFGS: 377 14:22:42 -1616.208944 0.6778 BFGS: 378 14:22:43 -1616.315550 0.6816 BFGS: 379 14:22:44 -1616.422911 0.6855 BFGS: 380 14:22:45 -1616.531042 0.6895 BFGS: 381 14:22:47 -1616.639958 0.6935 BFGS: 382 14:22:47 -1616.749673 0.6976 BFGS: 383 14:22:48 -1616.860203 0.7017 BFGS: 384 14:22:49 -1616.971565 0.7059 BFGS: 385 14:22:50 -1617.083777 0.7101 BFGS: 386 14:22:51 -1617.196855 0.7144 BFGS: 387 14:22:52 -1617.310819 0.7188 BFGS: 388 14:22:53 -1617.425687 0.7232 BFGS: 389 14:22:54 -1617.541481 0.7278 BFGS: 390 14:22:56 -1617.658221 0.7323 BFGS: 391 14:22:57 -1617.775929 0.7370 BFGS: 392 14:22:58 -1617.894629 0.7417 BFGS: 393 14:22:59 -1618.014344 0.7465 BFGS: 394 14:23:00 -1618.135101 0.7514 BFGS: 395 14:23:01 -1618.256925 0.7563 BFGS: 396 14:23:02 -1618.379845 0.7614 BFGS: 397 14:23:03 -1618.503890 0.7665 BFGS: 398 14:23:04 -1618.629091 0.7717 BFGS: 399 14:23:05 -1618.755480 0.7770 BFGS: 400 14:23:06 -1618.883092 0.7824 BFGS: 401 14:23:07 -1619.011963 0.7879 BFGS: 402 14:23:09 -1619.142132 0.7935 BFGS: 403 14:23:10 -1619.273638 0.7992 BFGS: 404 14:23:11 -1619.406525 0.8049 BFGS: 405 14:23:12 -1619.540839 0.8109 BFGS: 406 14:23:13 -1619.676627 0.8169 BFGS: 407 14:23:14 -1619.813941 0.8230 BFGS: 408 14:23:16 -1619.952835 0.8293 BFGS: 409 14:23:17 -1620.093368 0.8356 BFGS: 410 14:23:18 -1620.235603 0.8422 BFGS: 411 14:23:20 -1620.379604 0.8488 BFGS: 412 14:23:21 -1620.525444 0.8556 BFGS: 413 14:23:22 -1620.673197 0.8625 BFGS: 414 14:23:23 -1620.822947 0.8696 BFGS: 415 14:23:24 -1620.974780 0.8768 BFGS: 416 14:23:26 -1621.128790 0.8842 BFGS: 417 14:23:27 -1621.285079 0.8917 BFGS: 418 14:23:28 -1621.443756 0.8994 BFGS: 419 14:23:29 -1621.604938 0.9073 BFGS: 420 14:23:30 -1621.768753 0.9154 BFGS: 421 14:23:31 -1621.935338 0.9236 BFGS: 422 14:23:32 -1622.104843 0.9321 BFGS: 423 14:23:33 -1622.277427 0.9407 BFGS: 424 14:23:34 -1622.453267 0.9495 BFGS: 425 14:23:35 -1622.632550 0.9586 BFGS: 426 14:23:36 -1622.815481 0.9678 BFGS: 427 14:23:37 -1623.002283 0.9773 BFGS: 428 14:23:38 -1623.193195 0.9870 BFGS: 429 14:23:39 -1623.388479 0.9969 BFGS: 430 14:23:40 -1623.588413 1.0070 BFGS: 431 14:23:41 -1623.793301 1.0174 BFGS: 432 14:23:42 -1624.003466 1.0280 BFGS: 433 14:23:43 -1624.219255 1.0387 BFGS: 434 14:23:44 -1624.441038 1.0497 BFGS: 435 14:23:45 -1624.669202 1.0609 BFGS: 436 14:23:46 -1624.904156 1.0722 BFGS: 437 14:23:47 -1625.146319 1.0837 BFGS: 438 14:23:48 -1625.396119 1.0953 BFGS: 439 14:23:49 -1625.653980 1.1069 BFGS: 440 14:23:51 -1625.920313 1.1187 BFGS: 441 14:23:52 -1626.195496 1.1304 BFGS: 442 14:23:53 -1626.479856 1.1420 BFGS: 443 14:23:54 -1626.773636 1.1535 BFGS: 444 14:23:55 -1627.076970 1.1647 BFGS: 445 14:23:56 -1627.389836 1.1756 BFGS: 446 14:23:57 -1627.712014 1.1860 BFGS: 447 14:23:58 -1628.043039 1.1959 BFGS: 448 14:23:59 -1628.382146 1.2051 BFGS: 449 14:24:00 -1628.728229 1.2134 BFGS: 450 14:24:01 -1629.079801 1.2208 BFGS: 451 14:24:02 -1629.434988 1.2271 BFGS: 452 14:24:03 -1629.791543 1.2322 BFGS: 453 14:24:04 -1630.146868 1.2359 BFGS: 454 14:24:05 -1630.496788 1.2381 BFGS: 455 14:24:06 -1630.840518 1.2390 BFGS: 456 14:24:06 -1631.176121 1.2387 BFGS: 457 14:24:07 -1631.502260 1.2372 BFGS: 458 14:24:08 -1631.818076 1.2348 BFGS: 459 14:24:09 -1632.123106 1.2315 BFGS: 460 14:24:10 -1632.417207 1.2275 BFGS: 461 14:24:11 -1632.700487 1.2229 BFGS: 462 14:24:12 -1632.973244 1.2177 BFGS: 463 14:24:13 -1633.235910 1.2122 BFGS: 464 14:24:14 -1633.489009 1.2063 BFGS: 465 14:24:15 -1633.733120 1.2002 BFGS: 466 14:24:17 -1633.968848 1.1938 BFGS: 467 14:24:18 -1634.196802 1.1873 BFGS: 468 14:24:21 -1634.417582 1.1806 BFGS: 469 14:24:23 -1634.631761 1.1739 BFGS: 470 14:24:24 -1634.839884 1.1670 BFGS: 471 14:24:26 -1635.042461 1.1602 BFGS: 472 14:24:28 -1635.239964 1.1533 BFGS: 473 14:24:29 -1635.432827 1.1463 BFGS: 474 14:24:30 -1635.621447 1.1394 BFGS: 475 14:24:32 -1635.806185 1.1324 BFGS: 476 14:24:33 -1635.987368 1.1255 BFGS: 477 14:24:35 -1636.165292 1.1186 BFGS: 478 14:24:36 -1636.340224 1.1117 BFGS: 479 14:24:37 -1636.512403 1.1048 BFGS: 480 14:24:38 -1636.682045 1.0980 BFGS: 481 14:24:39 -1636.849344 1.0911 BFGS: 482 14:24:41 -1637.014473 1.0843 BFGS: 483 14:24:42 -1637.177587 1.0776 BFGS: 484 14:24:43 -1637.338827 1.0708 BFGS: 485 14:24:44 -1637.498316 1.0641 BFGS: 486 14:24:45 -1637.656168 1.0574 BFGS: 487 14:24:46 -1637.812483 1.0507 BFGS: 488 14:24:48 -1637.967349 1.0441 BFGS: 489 14:24:49 -1638.120848 1.0375 BFGS: 490 14:24:50 -1638.273051 1.0309 BFGS: 491 14:24:52 -1638.424022 1.0243 BFGS: 492 14:24:53 -1638.573820 1.0178 BFGS: 493 14:24:54 -1638.722496 1.0113 BFGS: 494 14:24:55 -1638.870095 1.0048 BFGS: 495 14:24:56 -1639.016658 0.9983 BFGS: 496 14:24:58 -1639.162221 0.9918 BFGS: 497 14:24:58 -1639.306818 0.9854 BFGS: 498 14:25:00 -1639.450476 0.9790 BFGS: 499 14:25:01 -1639.593222 0.9726 BFGS: 500 14:25:03 -1639.735077 0.9662 BFGS: 501 14:25:04 -1639.876061 0.9598 BFGS: 502 14:25:05 -1640.016192 0.9535 BFGS: 503 14:25:06 -1640.155484 0.9471 BFGS: 504 14:25:08 -1640.293950 0.9408 BFGS: 505 14:25:08 -1640.431602 0.9345 BFGS: 506 14:25:10 -1640.568449 0.9282 BFGS: 507 14:25:11 -1640.704499 0.9219 BFGS: 508 14:25:12 -1640.839758 0.9156 BFGS: 509 14:25:14 -1640.974232 0.9093 BFGS: 510 14:25:16 -1641.107926 0.9031 BFGS: 511 14:25:17 -1641.240841 0.8968 BFGS: 512 14:25:18 -1641.372981 0.8906 BFGS: 513 14:25:20 -1641.504347 0.8843 BFGS: 514 14:25:21 -1641.634939 0.8781 BFGS: 515 14:25:22 -1641.764758 0.8719 BFGS: 516 14:25:23 -1641.893802 0.8656 BFGS: 517 14:25:25 -1642.022071 0.8594 BFGS: 518 14:25:26 -1642.149563 0.8532 BFGS: 519 14:25:27 -1642.276275 0.8470 BFGS: 520 14:25:28 -1642.402204 0.8408 BFGS: 521 14:25:29 -1642.527349 0.8346 BFGS: 522 14:25:30 -1642.651705 0.8283 BFGS: 523 14:25:31 -1642.775269 0.8221 BFGS: 524 14:25:32 -1642.898037 0.8159 BFGS: 525 14:25:33 -1643.020005 0.8097 BFGS: 526 14:25:34 -1643.141169 0.8035 BFGS: 527 14:25:35 -1643.261524 0.7973 BFGS: 528 14:25:36 -1643.381065 0.7911 BFGS: 529 14:25:37 -1643.499789 0.7849 BFGS: 530 14:25:39 -1643.617690 0.7786 BFGS: 531 14:25:40 -1643.734763 0.7724 BFGS: 532 14:25:42 -1643.851003 0.7662 BFGS: 533 14:25:43 -1643.966406 0.7600 BFGS: 534 14:25:44 -1644.080967 0.7537 BFGS: 535 14:25:45 -1644.194679 0.7475 BFGS: 536 14:25:46 -1644.307539 0.7412 BFGS: 537 14:25:48 -1644.419542 0.7350 BFGS: 538 14:25:49 -1644.530682 0.7287 BFGS: 539 14:25:50 -1644.640954 0.7225 BFGS: 540 14:25:51 -1644.750353 0.7162 BFGS: 541 14:25:52 -1644.858875 0.7100 BFGS: 542 14:25:54 -1644.966514 0.7037 BFGS: 543 14:25:55 -1645.073266 0.6974 BFGS: 544 14:25:56 -1645.179126 0.6911 BFGS: 545 14:25:57 -1645.284089 0.6848 BFGS: 546 14:25:58 -1645.388150 0.6785 BFGS: 547 14:25:58 -1645.491305 0.6722 BFGS: 548 14:25:59 -1645.593550 0.6659 BFGS: 549 14:26:00 -1645.694879 0.6596 BFGS: 550 14:26:01 -1645.795289 0.6532 BFGS: 551 14:26:02 -1645.894775 0.6469 BFGS: 552 14:26:03 -1645.993333 0.6405 BFGS: 553 14:26:04 -1646.090958 0.6342 BFGS: 554 14:26:05 -1646.187647 0.6278 BFGS: 555 14:26:06 -1646.283395 0.6214 BFGS: 556 14:26:07 -1646.378198 0.6151 BFGS: 557 14:26:08 -1646.472053 0.6087 BFGS: 558 14:26:10 -1646.564956 0.6023 BFGS: 559 14:26:11 -1646.656903 0.5958 BFGS: 560 14:26:12 -1646.747890 0.5894 BFGS: 561 14:26:13 -1646.837914 0.5830 BFGS: 562 14:26:14 -1646.926970 0.5765 BFGS: 563 14:26:15 -1647.015057 0.5701 BFGS: 564 14:26:16 -1647.102169 0.5636 BFGS: 565 14:26:17 -1647.188305 0.5572 BFGS: 566 14:26:18 -1647.273460 0.5507 BFGS: 567 14:26:19 -1647.357631 0.5442 BFGS: 568 14:26:20 -1647.440816 0.5377 BFGS: 569 14:26:21 -1647.523011 0.5312 BFGS: 570 14:26:22 -1647.604212 0.5246 BFGS: 571 14:26:23 -1647.684418 0.5181 BFGS: 572 14:26:24 -1647.763626 0.5116 BFGS: 573 14:26:25 -1647.841832 0.5050 BFGS: 574 14:26:27 -1647.919033 0.4984 BFGS: 575 14:26:27 -1647.995227 0.4919 BFGS: 576 14:26:29 -1648.070411 0.4853 BFGS: 577 14:26:29 -1648.144583 0.4787 BFGS: 578 14:26:31 -1648.217740 0.4721 BFGS: 579 14:26:32 -1648.289880 0.4654 BFGS: 580 14:26:32 -1648.360999 0.4588 BFGS: 581 14:26:34 -1648.431096 0.4522 BFGS: 582 14:26:35 -1648.500167 0.4455 BFGS: 583 14:26:37 -1648.568212 0.4388 BFGS: 584 14:26:38 -1648.635227 0.4322 BFGS: 585 14:26:39 -1648.701210 0.4255 BFGS: 586 14:26:40 -1648.766159 0.4188 BFGS: 587 14:26:42 -1648.830072 0.4121 BFGS: 588 14:26:42 -1648.892946 0.4053 BFGS: 589 14:26:44 -1648.954780 0.3986 BFGS: 590 14:26:44 -1649.015571 0.3919 BFGS: 591 14:26:45 -1649.075317 0.3851 BFGS: 592 14:26:47 -1649.134017 0.3783 BFGS: 593 14:26:48 -1649.191667 0.3715 BFGS: 594 14:26:49 -1649.248268 0.3647 BFGS: 595 14:26:51 -1649.303815 0.3579 BFGS: 596 14:26:52 -1649.358308 0.3511 BFGS: 597 14:26:53 -1649.411745 0.3443 BFGS: 598 14:26:55 -1649.464124 0.3375 BFGS: 599 14:26:56 -1649.515442 0.3306 BFGS: 600 14:26:57 -1649.565699 0.3237 BFGS: 601 14:26:58 -1649.614892 0.3169 BFGS: 602 14:26:59 -1649.663020 0.3100 BFGS: 603 14:27:00 -1649.710081 0.3031 BFGS: 604 14:27:01 -1649.756073 0.2962 BFGS: 605 14:27:03 -1649.800995 0.2893 BFGS: 606 14:27:03 -1649.844844 0.2823 BFGS: 607 14:27:05 -1649.887620 0.2754 BFGS: 608 14:27:06 -1649.929321 0.2684 BFGS: 609 14:27:08 -1649.969945 0.2615 BFGS: 610 14:27:09 -1650.009491 0.2545 BFGS: 611 14:27:11 -1650.047957 0.2475 BFGS: 612 14:27:12 -1650.085341 0.2405 BFGS: 613 14:27:13 -1650.121642 0.2335 BFGS: 614 14:27:15 -1650.156859 0.2265 BFGS: 615 14:27:16 -1650.190990 0.2194 BFGS: 616 14:27:18 -1650.224033 0.2124 BFGS: 617 14:27:19 -1650.255988 0.2053 BFGS: 618 14:27:21 -1650.286852 0.1983 BFGS: 619 14:27:22 -1650.316625 0.1912 BFGS: 620 14:27:23 -1650.345305 0.1841 BFGS: 621 14:27:24 -1650.372890 0.1770 BFGS: 622 14:27:25 -1650.399380 0.1699 BFGS: 623 14:27:26 -1650.424773 0.1627 BFGS: 624 14:27:27 -1650.449067 0.1556 BFGS: 625 14:27:28 -1650.472262 0.1484 BFGS: 626 14:27:30 -1650.494355 0.1413 BFGS: 627 14:27:31 -1650.515347 0.1341 BFGS: 628 14:27:32 -1650.535235 0.1269 BFGS: 629 14:27:33 -1650.554019 0.1197 BFGS: 630 14:27:34 -1650.571697 0.1125 BFGS: 631 14:27:36 -1650.588268 0.1053 BFGS: 632 14:27:37 -1650.603731 0.0981 BFGS: 633 14:27:39 -1650.618084 0.0908 BFGS: 634 14:27:40 -1650.631328 0.0836 BFGS: 635 14:27:42 -1650.643460 0.0763 BFGS: 636 14:27:43 -1650.654480 0.0691 BFGS: 637 14:27:45 -1650.664387 0.0618 BFGS: 638 14:27:46 -1650.673179 0.0545 BFGS: 639 14:27:48 -1650.680857 0.0472 BFGS: 640 14:27:49 -1650.687419 0.0398 BFGS: 641 14:27:51 -1650.692865 0.0325 BFGS: 642 14:27:53 -1650.697195 0.0252 BFGS: 643 14:27:55 -1650.700408 0.0178 BFGS: 644 14:27:56 -1650.702505 0.0105 BFGS: 645 14:27:57 -1650.703488 0.0031 BFGS: 646 14:27:59 -1650.703572 0.0021 BFGS: 647 14:28:00 -1650.703576 0.0020 BFGS: 648 14:28:01 -1650.703601 0.0004 BFGS: 649 14:28:02 -1650.703602 0.0003 BFGS: 650 14:28:03 -1650.703602 0.0002 BFGS: 651 14:28:05 -1650.703602 0.0001 BFGS: 652 14:28:06 -1650.703602 0.0001 BFGS: 653 14:28:07 -1650.703602 0.0001 BFGS: 654 14:28:09 -1650.703602 0.0000 BFGS: 655 14:28:11 -1650.703602 0.0000 BFGS: 656 14:28:12 -1650.703602 0.0000 BFGS: 657 14:28:13 -1650.703602 0.0000 BFGS: 658 14:28:14 -1650.703602 0.0000 BFGS: 659 14:28:16 -1650.703602 0.0000 BFGS: 660 14:28:17 -1650.703602 0.0000 BFGS: 661 14:28:18 -1650.703602 0.0000 BFGS: 662 14:28:19 -1650.703602 0.0000 BFGS: 663 14:28:21 -1650.703602 0.0000 Minimization converged after 663 steps. Maximum force component: 4.872884849967121e-09 eV/Angstrom Maximum stress component: 2.448625963517293e-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 5.36530437e-02 7.39306471e-01] [0.00000000e+00 9.46346956e-01 7.39306471e-01] [1.80236925e-36 5.36530437e-02 2.60693529e-01] [2.93128486e-37 9.46346956e-01 2.60693529e-01] [7.39306471e-01 1.00000000e+00 5.36530437e-02] [7.39306471e-01 1.00000000e+00 9.46346956e-01] [2.60693529e-01 1.00000000e+00 5.36530437e-02] [2.60693529e-01 1.00000000e+00 9.46346956e-01] [5.36530437e-02 7.39306471e-01 0.00000000e+00] [9.46346956e-01 7.39306471e-01 0.00000000e+00] [5.36530437e-02 2.60693529e-01 2.45014623e-36] [9.46346956e-01 2.60693529e-01 3.11350971e-37] [0.00000000e+00 5.53653044e-01 2.39306471e-01] [0.00000000e+00 4.46346956e-01 2.39306471e-01] [6.38526708e-36 5.53653044e-01 7.60693529e-01] [0.00000000e+00 4.46346956e-01 7.60693529e-01] [7.39306471e-01 5.00000000e-01 5.53653044e-01] [7.39306471e-01 5.00000000e-01 4.46346956e-01] [2.60693529e-01 5.00000000e-01 5.53653044e-01] [2.60693529e-01 5.00000000e-01 4.46346956e-01] [5.36530437e-02 2.39306471e-01 5.00000000e-01] [9.46346956e-01 2.39306471e-01 5.00000000e-01] [5.36530437e-02 7.60693529e-01 5.00000000e-01] [9.46346956e-01 7.60693529e-01 5.00000000e-01] [5.00000000e-01 5.36530437e-02 2.39306471e-01] [5.00000000e-01 9.46346956e-01 2.39306471e-01] [5.00000000e-01 5.36530437e-02 7.60693529e-01] [5.00000000e-01 9.46346956e-01 7.60693529e-01] [2.39306471e-01 1.00000000e+00 5.53653044e-01] [2.39306471e-01 1.00000000e+00 4.46346956e-01] [7.60693529e-01 1.00000000e+00 5.53653044e-01] [7.60693529e-01 1.00000000e+00 4.46346956e-01] [5.53653044e-01 7.39306471e-01 5.00000000e-01] [4.46346956e-01 7.39306471e-01 5.00000000e-01] 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3.04890434e-09] [-9.98191081e-48 1.77774247e-09 3.04890434e-09] [ 8.50585526e-31 -1.77774247e-09 -3.04890434e-09] [-8.50585526e-31 1.77774247e-09 -3.04890434e-09] [ 3.04890434e-09 5.85534877e-47 -1.77774247e-09] [ 3.04890434e-09 5.85534877e-47 1.77774247e-09] [-3.04890434e-09 8.50585526e-31 -1.77774247e-09] [-3.04890434e-09 -8.50585526e-31 1.77774247e-09] [-1.77774247e-09 3.04890434e-09 0.00000000e+00] [ 1.77774247e-09 3.04890434e-09 0.00000000e+00] [-1.77774247e-09 -3.04890434e-09 8.50585526e-31] [ 1.77774247e-09 -3.04890434e-09 -8.50585526e-31] [-4.25292763e-31 -1.77774247e-09 3.04890434e-09] [-9.98191081e-48 1.77774247e-09 3.04890434e-09] [ 8.50585526e-31 -1.77774247e-09 -3.04890434e-09] [-8.50585526e-31 1.77774247e-09 -3.04890434e-09] [ 3.04890434e-09 -8.50585526e-31 -1.77774247e-09] [ 3.04890434e-09 5.85534877e-47 1.77774247e-09] [-3.04890434e-09 8.50585526e-31 -1.77774247e-09] [-3.04890434e-09 -8.50585526e-31 1.77774247e-09] [-1.77774247e-09 3.04890434e-09 -8.50585526e-31] [ 1.77774247e-09 3.04890434e-09 0.00000000e+00] [-1.77774247e-09 -3.04890434e-09 4.25292763e-31] [ 1.77774247e-09 -3.04890434e-09 -4.25292763e-31] [-4.25292763e-31 -1.77774247e-09 3.04890434e-09] [-9.98191081e-48 1.77774247e-09 3.04890434e-09] [ 8.50585526e-31 -1.77774247e-09 -3.04890434e-09] [-8.50585526e-31 1.77774247e-09 -3.04890434e-09] [ 3.04890434e-09 -8.50585526e-31 -1.77774247e-09] [ 3.04890434e-09 5.85534877e-47 1.77774247e-09] [-3.04890434e-09 8.50585526e-31 -1.77774247e-09] [-3.04890434e-09 -8.50585526e-31 1.77774247e-09] [-1.77774247e-09 3.04890434e-09 0.00000000e+00] [ 1.77774247e-09 3.04890434e-09 0.00000000e+00] [-1.77774247e-09 -3.04890434e-09 8.50585526e-31] [ 1.77774247e-09 -3.04890434e-09 -8.50585526e-31] [-4.25292763e-31 -1.77774247e-09 3.04890434e-09] [-9.98191081e-48 1.77774247e-09 3.04890434e-09] [ 8.50585526e-31 -1.77774247e-09 -3.04890434e-09] [-8.50585526e-31 1.77774247e-09 -3.04890434e-09] [ 3.04890434e-09 5.85534877e-47 -1.77774247e-09] [ 3.04890434e-09 5.85534877e-47 1.77774247e-09] [-3.04890434e-09 8.50585526e-31 -1.77774247e-09] [-3.04890434e-09 -8.50585526e-31 1.77774247e-09] [-1.77774247e-09 3.04890434e-09 -8.50585526e-31] [ 1.77774247e-09 3.04890434e-09 0.00000000e+00] [-1.77774247e-09 -3.04890434e-09 4.25292763e-31] [ 1.77774247e-09 -3.04890434e-09 -4.25292763e-31] [-4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 2.86868958e-09] [-2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 4.10856852e-09] [ 4.87288485e-09 2.86868958e-09 -4.10856852e-09] [-4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 2.86868958e-09] [-2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 4.10856852e-09] [ 4.87288485e-09 2.86868958e-09 -4.10856852e-09] [-4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 2.86868958e-09] [-2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 4.10856852e-09] [ 4.87288485e-09 2.86868958e-09 -4.10856852e-09] [-4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 2.86868958e-09] [-2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 4.10856852e-09] [ 4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.10856852e-09 4.87288485e-09 2.86868958e-09] [-4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 4.87288485e-09 2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [-4.87288485e-09 -2.86868958e-09 4.10856852e-09] [ 4.10856852e-09 4.87288485e-09 2.86868958e-09] [-4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 4.87288485e-09 2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [-4.87288485e-09 -2.86868958e-09 4.10856852e-09] [ 4.10856852e-09 4.87288485e-09 2.86868958e-09] [-4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 4.87288485e-09 2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [-4.87288485e-09 -2.86868958e-09 4.10856852e-09] [ 4.10856852e-09 4.87288485e-09 2.86868958e-09] [-4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 4.87288485e-09 2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [-4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-6.58360069e-10 2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [ 2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.68917877e-11 2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 6.58360069e-10] [-2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-6.58360069e-10 2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [ 2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.68917877e-11 2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 6.58360069e-10] [-2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-6.58360069e-10 2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [ 2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.68917877e-11 2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 6.58360069e-10] [-2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-6.58360069e-10 2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [ 2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.68917877e-11 2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 6.58360069e-10] [-2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [ 6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 2.37079208e-10] [-2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.68917877e-11 -2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 -6.58360069e-10] [ 2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 2.37079208e-10] [-2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.68917877e-11 -2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 -6.58360069e-10] [ 2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 2.37079208e-10] [-2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.68917877e-11 -2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 -6.58360069e-10] [ 2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 2.37079208e-10] [-2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.68917877e-11 -2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 -6.58360069e-10] [ 2.68917877e-11 2.37079208e-10 6.58360069e-10]] stress = [ 2.44862596e-11 2.44862596e-11 2.44862596e-11 0.00000000e+00 0.00000000e+00 -8.37640532e-66] energy per atom = -6.877931676236629 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0