element(s): ['B', 'H', 'N'] AFLOW prototype label: AB2C_tP48_96_ab_2a2b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6856', '3.0260834', '0.17779988', '0.66066265', '0.028537031', '0.5343919', '0.34873999', '0.54996561', '0.056166672', '0.34038246', '0.70782663', '0.10245675', '0.038919259', '0.37622247', '0.093295537', '0.17377591', '0.36841638', '0.054647208'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'N', 'N'] representative atom coordinates = [[0.17779988 0.17779988 0. ] [0.34873999 0.54996561 0.05616667] [0.66066265 0.66066265 0. ] [0.02853703 0.02853703 0. ] [0.34038246 0.70782663 0.10245675] [0.03891926 0.37622247 0.09329554] [0.5343919 0.5343919 0. ] [0.17377591 0.36841638 0.05464721]] spacegroup = 96 cell = [[5.6856, 0, 0], [0, 5.6856, 0], [0, 0, 17.2051]] ========================================= Step Time Energy fmax BFGS: 0 14:14:21 -228.046732 7.3030 BFGS: 1 14:14:21 -232.636750 5.7090 BFGS: 2 14:14:21 -233.233191 5.9010 BFGS: 3 14:14:21 -234.558969 4.2735 BFGS: 4 14:14:21 -231.968775 8.2404 BFGS: 5 14:14:21 -233.931997 6.1711 BFGS: 6 14:14:21 -233.508485 4.0882 BFGS: 7 14:14:21 -234.175433 2.7795 BFGS: 8 14:14:21 -233.544912 8.2193 BFGS: 9 14:14:21 -234.516857 5.3882 BFGS: 10 14:14:22 -234.544208 5.6490 BFGS: 11 14:14:22 -234.722721 0.7908 BFGS: 12 14:14:22 -234.727623 0.3472 BFGS: 13 14:14:22 -234.729010 0.1841 BFGS: 14 14:14:22 -234.730652 0.1955 BFGS: 15 14:14:22 -234.732191 0.2615 BFGS: 16 14:14:22 -234.740619 0.4250 BFGS: 17 14:14:22 -234.772718 1.0574 BFGS: 18 14:14:22 -234.746323 1.9258 BFGS: 19 14:14:22 -234.812175 1.4437 BFGS: 20 14:14:23 -234.837727 0.5659 BFGS: 21 14:14:23 -234.881298 0.9287 BFGS: 22 14:14:23 -234.941068 1.6132 BFGS: 23 14:14:23 -234.986972 1.1506 BFGS: 24 14:14:23 -235.009704 0.7116 BFGS: 25 14:14:24 -235.025948 0.6162 BFGS: 26 14:14:24 -235.051678 0.5570 BFGS: 27 14:14:24 -235.066005 0.4102 BFGS: 28 14:14:25 -235.082061 0.2825 BFGS: 29 14:14:26 -235.092975 0.1698 BFGS: 30 14:14:27 -235.098557 0.1309 BFGS: 31 14:14:27 -235.101841 0.2015 BFGS: 32 14:14:27 -235.104798 0.1682 BFGS: 33 14:14:27 -235.107011 0.1321 BFGS: 34 14:14:28 -235.107392 0.1217 BFGS: 35 14:14:28 -235.107824 0.1562 BFGS: 36 14:14:28 -235.108367 0.1784 BFGS: 37 14:14:28 -235.109091 0.1766 BFGS: 38 14:14:29 -235.109605 0.1423 BFGS: 39 14:14:29 -235.109949 0.1097 BFGS: 40 14:14:30 -235.110358 0.1257 BFGS: 41 14:14:30 -235.111130 0.1655 BFGS: 42 14:14:30 -235.112882 0.2483 BFGS: 43 14:14:31 -235.116579 0.3769 BFGS: 44 14:14:31 -235.121032 0.4519 BFGS: 45 14:14:31 -235.125610 0.4611 BFGS: 46 14:14:32 -235.130111 0.4095 BFGS: 47 14:14:32 -235.133726 0.3011 BFGS: 48 14:14:33 -235.135460 0.1708 BFGS: 49 14:14:33 -235.135732 0.1650 BFGS: 50 14:14:33 -235.136377 0.1665 BFGS: 51 14:14:34 -235.137467 0.1594 BFGS: 52 14:14:34 -235.139151 0.1705 BFGS: 53 14:14:35 -235.141299 0.1973 BFGS: 54 14:14:35 -235.143662 0.2128 BFGS: 55 14:14:35 -235.146414 0.2268 BFGS: 56 14:14:35 -235.149187 0.2333 BFGS: 57 14:14:35 -235.152308 0.2403 BFGS: 58 14:14:35 -235.155333 0.2424 BFGS: 59 14:14:36 -235.158635 0.2441 BFGS: 60 14:14:36 -235.161839 0.2433 BFGS: 61 14:14:36 -235.165232 0.2409 BFGS: 62 14:14:37 -235.168520 0.2374 BFGS: 63 14:14:37 -235.171950 0.2315 BFGS: 64 14:14:38 -235.175238 0.2256 BFGS: 65 14:14:38 -235.178667 0.2165 BFGS: 66 14:14:38 -235.181879 0.2091 BFGS: 67 14:14:39 -235.185279 0.1971 BFGS: 68 14:14:39 -235.188358 0.1896 BFGS: 69 14:14:40 -235.191685 0.1759 BFGS: 70 14:14:40 -235.194628 0.1697 BFGS: 71 14:14:41 -235.197814 0.1592 BFGS: 72 14:14:41 -235.200664 0.1568 BFGS: 73 14:14:42 -235.203709 0.1562 BFGS: 74 14:14:42 -235.206501 0.1622 BFGS: 75 14:14:43 -235.209492 0.1783 BFGS: 76 14:14:43 -235.212309 0.1954 BFGS: 77 14:14:44 -235.215489 0.2369 BFGS: 78 14:14:44 -235.218636 0.2585 BFGS: 79 14:14:44 -235.221196 0.3084 BFGS: 80 14:14:45 -235.222287 0.2096 BFGS: 81 14:14:45 -235.223035 0.2368 BFGS: 82 14:14:46 -235.223705 0.2134 BFGS: 83 14:14:46 -235.224301 0.1913 BFGS: 84 14:14:47 -235.224701 0.1774 BFGS: 85 14:14:47 -235.225645 0.2286 BFGS: 86 14:14:48 -235.227917 0.3432 BFGS: 87 14:14:48 -235.231383 0.4651 BFGS: 88 14:14:48 -235.234608 0.5345 BFGS: 89 14:14:49 -235.237918 0.5802 BFGS: 90 14:14:49 -235.241296 0.6110 BFGS: 91 14:14:49 -235.244736 0.6316 BFGS: 92 14:14:49 -235.248219 0.6451 BFGS: 93 14:14:50 -235.252074 0.6531 BFGS: 94 14:14:50 -235.255666 0.6577 BFGS: 95 14:14:50 -235.259244 0.6589 BFGS: 96 14:14:51 -235.262853 0.6579 BFGS: 97 14:14:52 -235.266472 0.6549 BFGS: 98 14:14:53 -235.270091 0.6497 BFGS: 99 14:14:53 -235.273723 0.6435 BFGS: 100 14:14:54 -235.277334 0.6358 BFGS: 101 14:14:54 -235.280964 0.6275 BFGS: 102 14:14:55 -235.284549 0.6179 BFGS: 103 14:14:55 -235.288175 0.6085 BFGS: 104 14:14:56 -235.291709 0.5972 BFGS: 105 14:14:56 -235.295346 0.5875 BFGS: 106 14:14:57 -235.298766 0.5744 BFGS: 107 14:14:58 -235.302652 0.5625 BFGS: 108 14:14:58 -235.306116 0.5465 BFGS: 109 14:14:59 -235.309672 0.5353 BFGS: 110 14:15:00 -235.313125 0.5215 BFGS: 111 14:15:00 -235.316577 0.5090 BFGS: 112 14:15:01 -235.320001 0.4956 BFGS: 113 14:15:01 -235.323394 0.4824 BFGS: 114 14:15:02 -235.326787 0.4690 BFGS: 115 14:15:02 -235.330123 0.4555 BFGS: 116 14:15:02 -235.333495 0.4421 BFGS: 117 14:15:03 -235.336761 0.4281 BFGS: 118 14:15:03 -235.340132 0.4151 BFGS: 119 14:15:04 -235.343316 0.4004 BFGS: 120 14:15:05 -235.346665 0.3877 BFGS: 121 14:15:05 -235.349819 0.3728 BFGS: 122 14:15:06 -235.353097 0.3600 BFGS: 123 14:15:07 -235.356241 0.3453 BFGS: 124 14:15:07 -235.359469 0.3326 BFGS: 125 14:15:08 -235.362579 0.3175 BFGS: 126 14:15:09 -235.365786 0.3057 BFGS: 127 14:15:10 -235.368841 0.2895 BFGS: 128 14:15:10 -235.372044 0.2792 BFGS: 129 14:15:11 -235.374938 0.2626 BFGS: 130 14:15:12 -235.378128 0.2440 BFGS: 131 14:15:12 -235.381533 0.2348 BFGS: 132 14:15:13 -235.384714 0.2182 BFGS: 133 14:15:13 -235.388057 0.2054 BFGS: 134 14:15:14 -235.391322 0.1881 BFGS: 135 14:15:15 -235.394586 0.1825 BFGS: 136 14:15:15 -235.397736 0.1790 BFGS: 137 14:15:16 -235.400924 0.1732 BFGS: 138 14:15:17 -235.404010 0.1705 BFGS: 139 14:15:18 -235.407165 0.1689 BFGS: 140 14:15:18 -235.410205 0.1757 BFGS: 141 14:15:19 -235.413358 0.1734 BFGS: 142 14:15:20 -235.416366 0.1815 BFGS: 143 14:15:20 -235.419532 0.1770 BFGS: 144 14:15:21 -235.422535 0.1857 BFGS: 145 14:15:22 -235.425709 0.1805 BFGS: 146 14:15:22 -235.428748 0.1878 BFGS: 147 14:15:23 -235.431929 0.1836 BFGS: 148 14:15:23 -235.435026 0.1887 BFGS: 149 14:15:24 -235.438234 0.1853 BFGS: 150 14:15:24 -235.441396 0.1887 BFGS: 151 14:15:25 -235.444652 0.1855 BFGS: 152 14:15:26 -235.447884 0.1879 BFGS: 153 14:15:27 -235.451386 0.1845 BFGS: 154 14:15:27 -235.454614 0.1900 BFGS: 155 14:15:28 -235.457961 0.1820 BFGS: 156 14:15:28 -235.461274 0.1851 BFGS: 157 14:15:29 -235.464714 0.1924 BFGS: 158 14:15:29 -235.468124 0.2039 BFGS: 159 14:15:30 -235.471656 0.2105 BFGS: 160 14:15:31 -235.475165 0.2210 BFGS: 161 14:15:31 -235.478786 0.2271 BFGS: 162 14:15:32 -235.482389 0.2368 BFGS: 163 14:15:32 -235.486099 0.2422 BFGS: 164 14:15:33 -235.489791 0.2511 BFGS: 165 14:15:34 -235.493589 0.2557 BFGS: 166 14:15:34 -235.497365 0.2639 BFGS: 167 14:15:35 -235.501249 0.2678 BFGS: 168 14:15:36 -235.505105 0.2753 BFGS: 169 14:15:36 -235.509071 0.2783 BFGS: 170 14:15:37 -235.513003 0.2851 BFGS: 171 14:15:37 -235.517044 0.2873 BFGS: 172 14:15:38 -235.521050 0.2933 BFGS: 173 14:15:39 -235.525086 0.2951 BFGS: 174 14:15:39 -235.529091 0.3002 BFGS: 175 14:15:39 -235.533235 0.3000 BFGS: 176 14:15:39 -235.537312 0.3045 BFGS: 177 14:15:40 -235.541486 0.3049 BFGS: 178 14:15:40 -235.545640 0.3079 BFGS: 179 14:15:40 -235.549857 0.3083 BFGS: 180 14:15:40 -235.554071 0.3101 BFGS: 181 14:15:40 -235.558331 0.3102 BFGS: 182 14:15:40 -235.562595 0.3110 BFGS: 183 14:15:41 -235.566898 0.3105 BFGS: 184 14:15:42 -235.571205 0.3137 BFGS: 185 14:15:42 -235.575547 0.3204 BFGS: 186 14:15:42 -235.579891 0.3262 BFGS: 187 14:15:43 -235.584271 0.3330 BFGS: 188 14:15:43 -235.588648 0.3385 BFGS: 189 14:15:43 -235.593065 0.3457 BFGS: 190 14:15:44 -235.597469 0.3506 BFGS: 191 14:15:45 -235.601924 0.3585 BFGS: 192 14:15:46 -235.606346 0.3621 BFGS: 193 14:15:46 -235.610868 0.3709 BFGS: 194 14:15:47 -235.615364 0.3739 BFGS: 195 14:15:48 -235.619909 0.3839 BFGS: 196 14:15:48 -235.624404 0.3841 BFGS: 197 14:15:49 -235.629007 0.3985 BFGS: 198 14:15:49 -235.633465 0.3916 BFGS: 199 14:15:50 -235.638191 0.4178 BFGS: 200 14:15:51 -235.642568 0.4000 BFGS: 201 14:15:52 -235.647363 0.4320 BFGS: 202 14:15:52 -235.651806 0.4214 BFGS: 203 14:15:53 -235.656523 0.4386 BFGS: 204 14:15:54 -235.661097 0.4391 BFGS: 205 14:15:55 -235.665811 0.4473 BFGS: 206 14:15:55 -235.670295 0.4536 BFGS: 207 14:15:56 -235.675183 0.4605 BFGS: 208 14:15:57 -235.680101 0.4657 BFGS: 209 14:15:58 -235.685036 0.4664 BFGS: 210 14:15:58 -235.690015 0.4776 BFGS: 211 14:15:59 -235.695023 0.4716 BFGS: 212 14:15:59 -235.699872 0.4888 BFGS: 213 14:16:00 -235.704281 0.4695 BFGS: 214 14:16:01 -235.708475 0.4870 BFGS: 215 14:16:02 -235.712803 0.4863 BFGS: 216 14:16:02 -235.717308 0.5048 BFGS: 217 14:16:03 -235.721960 0.4983 BFGS: 218 14:16:03 -235.726499 0.5264 BFGS: 219 14:16:04 -235.731393 0.4948 BFGS: 220 14:16:05 -235.736747 0.5331 BFGS: 221 14:16:05 -235.742095 0.5161 BFGS: 222 14:16:06 -235.747955 0.5412 BFGS: 223 14:16:06 -235.753818 0.5332 BFGS: 224 14:16:07 -235.760333 0.5525 BFGS: 225 14:16:08 -235.766855 0.5464 BFGS: 226 14:16:09 -235.773936 0.5656 BFGS: 227 14:16:09 -235.781093 0.5562 BFGS: 228 14:16:10 -235.788969 0.6287 BFGS: 229 14:16:10 -235.796855 0.6153 BFGS: 230 14:16:11 -235.805452 0.6334 BFGS: 231 14:16:12 -235.814269 0.6448 BFGS: 232 14:16:12 -235.823408 0.6506 BFGS: 233 14:16:13 -235.832881 0.6675 BFGS: 234 14:16:14 -235.842524 0.6642 BFGS: 235 14:16:14 -235.852515 0.6863 BFGS: 236 14:16:15 -235.862504 0.6706 BFGS: 237 14:16:16 -235.872822 0.6997 BFGS: 238 14:16:17 -235.882937 0.6662 BFGS: 239 14:16:18 -235.893317 0.7028 BFGS: 240 14:16:19 -235.903301 0.6462 BFGS: 241 14:16:19 -235.913376 0.6883 BFGS: 242 14:16:20 -235.922815 0.5913 BFGS: 243 14:16:20 -235.932576 0.6619 BFGS: 244 14:16:21 -235.941013 0.3556 BFGS: 245 14:16:21 -235.944474 0.7369 BFGS: 246 14:16:22 -235.946738 0.1642 BFGS: 247 14:16:22 -235.949296 0.2807 BFGS: 248 14:16:23 -235.951824 0.2878 BFGS: 249 14:16:23 -235.954509 0.3181 BFGS: 250 14:16:24 -235.957372 0.3207 BFGS: 251 14:16:24 -235.960406 0.3180 BFGS: 252 14:16:25 -235.963550 0.3010 BFGS: 253 14:16:25 -235.966594 0.2693 BFGS: 254 14:16:26 -235.969066 0.2480 BFGS: 255 14:16:27 -235.970998 0.2534 BFGS: 256 14:16:27 -235.973360 0.2561 BFGS: 257 14:16:28 -235.975417 0.2530 BFGS: 258 14:16:29 -235.977336 0.2439 BFGS: 259 14:16:30 -235.979147 0.2319 BFGS: 260 14:16:30 -235.980960 0.2266 BFGS: 261 14:16:31 -235.982644 0.2472 BFGS: 262 14:16:31 -235.984360 0.2464 BFGS: 263 14:16:32 -235.986025 0.2602 BFGS: 264 14:16:32 -235.987833 0.2448 BFGS: 265 14:16:33 -235.989082 0.2548 BFGS: 266 14:16:34 -235.989873 0.1742 BFGS: 267 14:16:34 -235.990347 0.2015 BFGS: 268 14:16:35 -235.990886 0.1831 BFGS: 269 14:16:36 -235.991270 0.1485 BFGS: 270 14:16:37 -235.991628 0.1690 BFGS: 271 14:16:38 -235.992020 0.1818 BFGS: 272 14:16:38 -235.993007 0.1853 BFGS: 273 14:16:39 -235.993925 0.1665 BFGS: 274 14:16:39 -235.994780 0.1217 BFGS: 275 14:16:40 -235.995254 0.0981 BFGS: 276 14:16:40 -235.995534 0.1051 BFGS: 277 14:16:41 -235.995736 0.1115 BFGS: 278 14:16:42 -235.995910 0.1162 BFGS: 279 14:16:42 -235.996070 0.1152 BFGS: 280 14:16:43 -235.996241 0.1133 BFGS: 281 14:16:44 -235.996551 0.1071 BFGS: 282 14:16:44 -235.997349 0.0989 BFGS: 283 14:16:45 -235.998515 0.1240 BFGS: 284 14:16:46 -235.999964 0.1539 BFGS: 285 14:16:46 -236.001649 0.1770 BFGS: 286 14:16:47 -236.003524 0.1962 BFGS: 287 14:16:47 -236.005554 0.2126 BFGS: 288 14:16:48 -236.007711 0.2271 BFGS: 289 14:16:48 -236.009976 0.2399 BFGS: 290 14:16:49 -236.012334 0.2513 BFGS: 291 14:16:50 -236.014771 0.2616 BFGS: 292 14:16:50 -236.017279 0.2709 BFGS: 293 14:16:51 -236.019850 0.2794 BFGS: 294 14:16:51 -236.022476 0.2871 BFGS: 295 14:16:52 -236.025152 0.2941 BFGS: 296 14:16:53 -236.027873 0.3005 BFGS: 297 14:16:54 -236.030635 0.3063 BFGS: 298 14:16:54 -236.033434 0.3117 BFGS: 299 14:16:55 -236.036268 0.3166 BFGS: 300 14:16:56 -236.039134 0.3211 BFGS: 301 14:16:56 -236.042028 0.3254 BFGS: 302 14:16:57 -236.044951 0.3288 BFGS: 303 14:16:58 -236.047896 0.3333 BFGS: 304 14:16:58 -236.050877 0.3335 BFGS: 305 14:16:59 -236.053845 0.3461 BFGS: 306 14:17:00 -236.056928 0.3215 BFGS: 307 14:17:00 -236.059859 0.3579 BFGS: 308 14:17:01 -236.062922 0.3491 BFGS: 309 14:17:02 -236.065959 0.3568 BFGS: 310 14:17:02 -236.069039 0.3581 BFGS: 311 14:17:03 -236.072133 0.3618 BFGS: 312 14:17:03 -236.075254 0.3639 BFGS: 313 14:17:04 -236.078379 0.3667 BFGS: 314 14:17:04 -236.081674 0.3617 BFGS: 315 14:17:05 -236.084844 0.3683 BFGS: 316 14:17:05 -236.088087 0.3656 BFGS: 317 14:17:06 -236.091311 0.3705 BFGS: 318 14:17:06 -236.094583 0.3679 BFGS: 319 14:17:07 -236.097852 0.3723 BFGS: 320 14:17:08 -236.101167 0.3686 BFGS: 321 14:17:08 -236.104477 0.3738 BFGS: 322 14:17:09 -236.107841 0.3674 BFGS: 323 14:17:09 -236.111187 0.3755 BFGS: 324 14:17:10 -236.114608 0.3639 BFGS: 325 14:17:11 -236.117982 0.3772 BFGS: 326 14:17:11 -236.121459 0.3595 BFGS: 327 14:17:11 -236.124868 0.3750 BFGS: 328 14:17:11 -236.128380 0.3584 BFGS: 329 14:17:11 -236.131846 0.3686 BFGS: 330 14:17:12 -236.135364 0.3536 BFGS: 331 14:17:12 -236.139152 0.3365 BFGS: 332 14:17:13 -236.143185 0.3476 BFGS: 333 14:17:14 -236.146845 0.3378 BFGS: 334 14:17:14 -236.150539 0.3393 BFGS: 335 14:17:15 -236.154130 0.3307 BFGS: 336 14:17:15 -236.157818 0.3279 BFGS: 337 14:17:16 -236.161465 0.3195 BFGS: 338 14:17:17 -236.165180 0.3137 BFGS: 339 14:17:17 -236.168881 0.3049 BFGS: 340 14:17:18 -236.172635 0.2964 BFGS: 341 14:17:18 -236.176373 0.2873 BFGS: 342 14:17:19 -236.180101 0.2832 BFGS: 343 14:17:19 -236.183925 0.2571 BFGS: 344 14:17:20 -236.187640 0.2715 BFGS: 345 14:17:21 -236.191322 0.2113 BFGS: 346 14:17:21 -236.194857 0.2696 BFGS: 347 14:17:22 -236.198368 0.2131 BFGS: 348 14:17:22 -236.201915 0.2147 BFGS: 349 14:17:23 -236.205350 0.2124 BFGS: 350 14:17:24 -236.208776 0.2111 BFGS: 351 14:17:24 -236.212165 0.2063 BFGS: 352 14:17:25 -236.215553 0.2024 BFGS: 353 14:17:26 -236.218970 0.1934 BFGS: 354 14:17:26 -236.222422 0.1869 BFGS: 355 14:17:27 -236.226018 0.1693 BFGS: 356 14:17:27 -236.229658 0.1626 BFGS: 357 14:17:28 -236.233690 0.1233 BFGS: 358 14:17:28 -236.237479 0.1342 BFGS: 359 14:17:29 -236.242269 0.0850 BFGS: 360 14:17:30 -236.244531 0.2032 BFGS: 361 14:17:30 -236.245724 0.1713 BFGS: 362 14:17:31 -236.246583 0.1576 BFGS: 363 14:17:31 -236.247094 0.1453 BFGS: 364 14:17:32 -236.247336 0.1821 BFGS: 365 14:17:33 -236.247565 0.1696 BFGS: 366 14:17:33 -236.248127 0.1779 BFGS: 367 14:17:34 -236.249066 0.0864 BFGS: 368 14:17:34 -236.250261 0.1545 BFGS: 369 14:17:35 -236.251618 0.0950 BFGS: 370 14:17:35 -236.252634 0.0290 BFGS: 371 14:17:36 -236.252803 0.0565 BFGS: 372 14:17:37 -236.252898 0.0478 BFGS: 373 14:17:37 -236.252922 0.0473 BFGS: 374 14:17:38 -236.252944 0.0533 BFGS: 375 14:17:38 -236.252976 0.0359 BFGS: 376 14:17:39 -236.253032 0.0324 BFGS: 377 14:17:39 -236.253106 0.0272 BFGS: 378 14:17:39 -236.253283 0.0554 BFGS: 379 14:17:40 -236.253601 0.0854 BFGS: 380 14:17:40 -236.255041 0.1632 BFGS: 381 14:17:41 -236.256312 0.1671 BFGS: 382 14:17:41 -236.257388 0.1044 BFGS: 383 14:17:42 -236.257834 0.0348 BFGS: 384 14:17:43 -236.258102 0.0270 BFGS: 385 14:17:43 -236.258342 0.0596 BFGS: 386 14:17:44 -236.258616 0.0629 BFGS: 387 14:17:44 -236.258801 0.0378 BFGS: 388 14:17:44 -236.258853 0.0242 BFGS: 389 14:17:44 -236.258859 0.0220 BFGS: 390 14:17:45 -236.258860 0.0215 BFGS: 391 14:17:45 -236.258860 0.0210 BFGS: 392 14:17:46 -236.258861 0.0208 BFGS: 393 14:17:46 -236.258862 0.0207 BFGS: 394 14:17:47 -236.258863 0.0208 BFGS: 395 14:17:47 -236.258863 0.0209 BFGS: 396 14:17:48 -236.258863 0.0209 BFGS: 397 14:17:48 -236.258864 0.0210 BFGS: 398 14:17:49 -236.258864 0.0212 BFGS: 399 14:17:49 -236.258864 0.0214 BFGS: 400 14:17:50 -236.258865 0.0217 BFGS: 401 14:17:50 -236.258867 0.0223 BFGS: 402 14:17:51 -236.258870 0.0232 BFGS: 403 14:17:51 -236.258878 0.0246 BFGS: 404 14:17:52 -236.258897 0.0269 BFGS: 405 14:17:52 -236.258943 0.0307 BFGS: 406 14:17:53 -236.259054 0.0417 BFGS: 407 14:17:53 -236.259327 0.0670 BFGS: 408 14:17:54 -236.259808 0.0948 BFGS: 409 14:17:55 -236.260413 0.1134 BFGS: 410 14:17:55 -236.261130 0.1206 BFGS: 411 14:17:55 -236.261879 0.1192 BFGS: 412 14:17:56 -236.262575 0.1126 BFGS: 413 14:17:57 -236.263222 0.1035 BFGS: 414 14:17:57 -236.263815 0.0927 BFGS: 415 14:17:58 -236.264347 0.0818 BFGS: 416 14:17:58 -236.264811 0.0696 BFGS: 417 14:17:59 -236.265201 0.0572 BFGS: 418 14:18:00 -236.265510 0.0429 BFGS: 419 14:18:00 -236.265733 0.0351 BFGS: 420 14:18:01 -236.265858 0.0216 BFGS: 421 14:18:01 -236.265817 0.0884 BFGS: 422 14:18:01 -236.265893 0.0063 BFGS: 423 14:18:02 -236.265893 0.0018 BFGS: 424 14:18:03 -236.265893 0.0017 BFGS: 425 14:18:03 -236.265893 0.0002 BFGS: 426 14:18:04 -236.265893 0.0002 BFGS: 427 14:18:04 -236.265893 0.0003 BFGS: 428 14:18:05 -236.265893 0.0002 BFGS: 429 14:18:05 -236.265893 0.0001 BFGS: 430 14:18:06 -236.265893 0.0000 BFGS: 431 14:18:06 -236.265893 0.0000 BFGS: 432 14:18:07 -236.265893 0.0000 BFGS: 433 14:18:07 -236.265893 0.0000 BFGS: 434 14:18:08 -236.265893 0.0000 BFGS: 435 14:18:09 -236.265893 0.0000 BFGS: 436 14:18:09 -236.265893 0.0000 Minimization converged after 436 steps. Maximum force component: 7.773908165411838e-09 eV/Angstrom Maximum stress component: 1.6193561346537378e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.08465472e-01 1.08465472e-01 4.22153476e-32] [8.91534528e-01 8.91534528e-01 5.00000000e-01] [3.91534528e-01 6.08465472e-01 7.50000000e-01] [6.08465472e-01 3.91534528e-01 2.50000000e-01] [2.55912905e-01 5.37159723e-01 5.38208669e-02] [7.44087095e-01 4.62840277e-01 5.53820867e-01] [9.62840277e-01 7.55912905e-01 8.03820867e-01] [3.71597228e-02 2.44087095e-01 3.03820867e-01] [2.44087095e-01 3.71597228e-02 6.96179133e-01] [7.55912905e-01 9.62840277e-01 1.96179133e-01] [5.37159723e-01 2.55912905e-01 9.46179133e-01] [4.62840277e-01 7.44087095e-01 4.46179133e-01] [6.01032328e-01 6.01032328e-01 4.39234830e-32] [3.98967672e-01 3.98967672e-01 5.00000000e-01] [8.98967672e-01 1.01032328e-01 7.50000000e-01] [1.01032328e-01 8.98967672e-01 2.50000000e-01] [9.54703196e-01 9.54703196e-01 0.00000000e+00] [4.52968036e-02 4.52968036e-02 5.00000000e-01] [5.45296804e-01 4.54703196e-01 7.50000000e-01] [4.54703196e-01 5.45296804e-01 2.50000000e-01] [2.43639957e-01 7.03426480e-01 1.13154316e-01] [7.56360043e-01 2.96573520e-01 6.13154316e-01] [7.96573520e-01 7.43639957e-01 8.63154316e-01] [2.03426480e-01 2.56360043e-01 3.63154316e-01] [2.56360043e-01 2.03426480e-01 6.36845684e-01] [7.43639957e-01 7.96573520e-01 1.36845684e-01] [7.03426480e-01 2.43639957e-01 8.86845684e-01] [2.96573520e-01 7.56360043e-01 3.86845684e-01] [9.72749546e-01 3.10109283e-01 1.08635914e-01] [2.72504544e-02 6.89890717e-01 6.08635914e-01] [1.89890717e-01 4.72749546e-01 8.58635914e-01] [8.10109283e-01 5.27250454e-01 3.58635914e-01] [5.27250454e-01 8.10109283e-01 6.41364086e-01] [4.72749546e-01 1.89890717e-01 1.41364086e-01] [3.10109283e-01 9.72749546e-01 8.91364086e-01] [6.89890717e-01 2.72504544e-02 3.91364086e-01] [4.87771753e-01 4.87771753e-01 5.66124892e-32] [5.12228247e-01 5.12228247e-01 5.00000000e-01] [1.22282468e-02 9.87771753e-01 7.50000000e-01] [9.87771753e-01 1.22282468e-02 2.50000000e-01] [7.52369589e-02 3.42538637e-01 5.60930862e-02] [9.24763041e-01 6.57461363e-01 5.56093086e-01] [1.57461363e-01 5.75236959e-01 8.06093086e-01] [8.42538637e-01 4.24763041e-01 3.06093086e-01] [4.24763041e-01 8.42538637e-01 6.93906914e-01] [5.75236959e-01 1.57461363e-01 1.93906914e-01] [3.42538637e-01 7.52369589e-02 9.43906914e-01] [6.57461363e-01 9.24763041e-01 4.43906914e-01]] cellpar = Cell([[5.456492373690348, 1.2324365370765145e-37, -6.220500633529944e-36], [3.2344555600243004e-36, 5.456492373690345, 1.349702255495099e-16], [1.632025864866418e-36, 4.370861908830689e-16, 12.628047361268932]]) forces = [[-3.88580546e-10 -3.88580546e-10 -9.57695038e-27] [ 3.88580546e-10 3.88580546e-10 9.61181658e-27] [ 3.88580546e-10 -3.88580546e-10 -9.51219886e-27] [-3.88580546e-10 3.88580546e-10 9.61181658e-27] [-7.77390817e-09 2.55031413e-09 4.14903353e-09] [ 7.77390817e-09 -2.55031413e-09 4.14903353e-09] [-2.55031413e-09 -7.77390817e-09 4.14903353e-09] [ 2.55031413e-09 7.77390817e-09 4.14903353e-09] [ 7.77390817e-09 2.55031413e-09 -4.14903353e-09] [-7.77390817e-09 -2.55031413e-09 -4.14903353e-09] [ 2.55031413e-09 -7.77390817e-09 -4.14903353e-09] [-2.55031413e-09 7.77390817e-09 -4.14903353e-09] [ 3.63130333e-10 3.63130333e-10 8.98228743e-27] [-3.63130333e-10 -3.63130333e-10 -8.98228743e-27] [-3.63130333e-10 3.63130333e-10 8.98259874e-27] [ 3.63130333e-10 -3.63130333e-10 -8.98228743e-27] [ 6.34720183e-12 6.34720183e-12 1.57002558e-28] [-6.34720183e-12 -6.34720183e-12 -1.57002558e-28] [-6.34720183e-12 6.34720183e-12 1.56691253e-28] [ 6.34720183e-12 -6.34720183e-12 -1.57002558e-28] [-5.56665907e-11 2.22261189e-10 1.94770887e-10] [ 5.56665907e-11 -2.22261189e-10 1.94770887e-10] [-2.22261189e-10 -5.56665907e-11 1.94770887e-10] [ 2.22261189e-10 5.56665907e-11 1.94770887e-10] [ 5.56665907e-11 2.22261189e-10 -1.94770887e-10] [-5.56665907e-11 -2.22261189e-10 -1.94770887e-10] [ 2.22261189e-10 -5.56665907e-11 -1.94770887e-10] [-2.22261189e-10 5.56665907e-11 -1.94770887e-10] [-4.97805217e-10 4.47946092e-10 8.11882464e-10] [ 4.97805217e-10 -4.47946092e-10 8.11882464e-10] [-4.47946092e-10 -4.97805217e-10 8.11882464e-10] [ 4.47946092e-10 4.97805217e-10 8.11882464e-10] [ 4.97805217e-10 4.47946092e-10 -8.11882464e-10] [-4.97805217e-10 -4.47946092e-10 -8.11882464e-10] [ 4.47946092e-10 -4.97805217e-10 -8.11882464e-10] [-4.47946092e-10 4.97805217e-10 -8.11882464e-10] [ 7.32989620e-09 7.32989620e-09 1.81312694e-25] [-7.32989620e-09 -7.32989620e-09 -1.81310204e-25] [-7.32989620e-09 7.32989620e-09 1.81310204e-25] [ 7.32989620e-09 -7.32989620e-09 -1.81310204e-25] [-4.40658837e-10 -1.85402617e-09 -3.87297319e-10] [ 4.40658837e-10 1.85402617e-09 -3.87297319e-10] [ 1.85402617e-09 -4.40658837e-10 -3.87297319e-10] [-1.85402617e-09 4.40658837e-10 -3.87297319e-10] [ 4.40658837e-10 -1.85402617e-09 3.87297319e-10] [-4.40658837e-10 1.85402617e-09 3.87297319e-10] [-1.85402617e-09 -4.40658837e-10 3.87297319e-10] [ 1.85402617e-09 4.40658837e-10 3.87297319e-10]] stress = [-1.61935613e-10 -1.61935613e-10 -8.53224795e-11 1.79784647e-26 -3.81325736e-47 1.93070606e-62] energy per atom = -4.894366337222277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0