element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_mP32_4_2a_12a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1466', '0.7742283', '0.96860045', '95.8058', '0.75192886', '0.10608122', '0.91670524', '0.78234904', '0.59285649', '0.52881146', '0.63407828', '0.42048132', '0.065076607', '0.86805794', '0.41192568', '0.098019401', '0.76200552', '0.49835461', '0.88578987', '0.86757045', '0.098249581', '0.79783963', '0.59343613', '0.061635097', '0.83911678', '0.79720788', '0.96648424', '0.050007097', '0.59970264', '0.87879477', '0.38784425', '0.76334614', '0.98832712', '0.54770072', '0.81949191', '0.90364469', '0.33289045', '0.88707987', '0.61561803', '0.67815999', '0.85900414', '0.47343232', '0.41252627', '0.63390578', '0.49972065', '0.56086589', '0.7530768', '0.37736936', '0.99929385', '0.73792311', '0.85772481', '0.44165066'] 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] representative atom coordinates = [[8.3294760e-02 1.0608122e-01 7.5192886e-01] [4.7118854e-01 5.9285649e-01 7.8234904e-01] [9.3492339e-01 4.2048132e-01 6.3407828e-01] [9.0198060e-01 4.1192568e-01 8.6805794e-01] [1.1421013e-01 4.9835461e-01 7.6200552e-01] [2.0216037e-01 9.8249581e-02 8.6757045e-01] [1.6088322e-01 6.1635097e-02 5.9343613e-01] [9.4999290e-01 9.6648424e-01 7.9720788e-01] [6.1215575e-01 8.7879477e-01 5.9970264e-01] [4.5229928e-01 9.8832712e-01 7.6334614e-01] [6.6710955e-01 9.0364469e-01 8.1949191e-01] [3.2184001e-01 6.1561803e-01 8.8707987e-01] [5.8747373e-01 4.7343232e-01 8.5900414e-01] [4.3913411e-01 4.9972065e-01 6.3390578e-01] [7.0615000e-04 3.7736936e-01 7.5307680e-01] [5.5834934e-01 8.5772481e-01 7.3792311e-01]] spacegroup = 4 cell = [[6.9222, 0, 0], [0, 5.5331, 0], [0.72292867008816, 0, 7.1099413287287]] ========================================= Step Time Energy fmax BFGS: 0 11:01:55 -110.732144 5.6373 BFGS: 1 11:01:55 -112.851560 7.4277 BFGS: 2 11:01:55 -110.933119 20.7970 BFGS: 3 11:01:55 -113.603154 3.1231 BFGS: 4 11:01:55 -113.811582 2.1468 BFGS: 5 11:01:56 -113.864451 1.7577 BFGS: 6 11:01:56 -113.911145 1.3435 BFGS: 7 11:01:56 -113.922683 0.5137 BFGS: 8 11:01:56 -113.924838 0.6693 BFGS: 9 11:01:56 -113.931899 0.1836 BFGS: 10 11:01:56 -113.936844 0.2523 BFGS: 11 11:01:56 -113.946044 0.4977 BFGS: 12 11:01:56 -113.958852 0.7765 BFGS: 13 11:01:57 -113.974279 0.4752 BFGS: 14 11:01:57 -113.997062 0.8649 BFGS: 15 11:01:57 -114.006204 0.8998 BFGS: 16 11:01:58 -114.017898 0.7872 BFGS: 17 11:01:58 -114.028596 0.7201 BFGS: 18 11:01:58 -114.040599 0.6192 BFGS: 19 11:01:59 -114.051795 0.5242 BFGS: 20 11:01:59 -114.059731 0.5816 BFGS: 21 11:02:00 -114.079763 0.5800 BFGS: 22 11:02:00 -114.094287 0.5506 BFGS: 23 11:02:00 -114.116266 0.3152 BFGS: 24 11:02:01 -114.123942 0.5916 BFGS: 25 11:02:01 -114.128825 0.6271 BFGS: 26 11:02:02 -114.139891 0.3494 BFGS: 27 11:02:02 -114.146903 0.2578 BFGS: 28 11:02:03 -114.164134 0.2183 BFGS: 29 11:02:03 -114.170296 0.2476 BFGS: 30 11:02:04 -114.172442 0.2102 BFGS: 31 11:02:04 -114.174189 0.1628 BFGS: 32 11:02:04 -114.175909 0.1403 BFGS: 33 11:02:05 -114.178271 0.1069 BFGS: 34 11:02:05 -114.180803 0.0896 BFGS: 35 11:02:06 -114.183805 0.0919 BFGS: 36 11:02:06 -114.186745 0.1268 BFGS: 37 11:02:06 -114.189054 0.1033 BFGS: 38 11:02:07 -114.189639 0.5504 BFGS: 39 11:02:07 -114.192886 0.1301 BFGS: 40 11:02:07 -114.195816 0.0961 BFGS: 41 11:02:08 -114.204673 0.3976 BFGS: 42 11:02:08 -114.211308 0.4694 BFGS: 43 11:02:08 -114.219543 0.5632 BFGS: 44 11:02:09 -114.226261 0.2183 BFGS: 45 11:02:09 -114.229096 0.4079 BFGS: 46 11:02:09 -114.232841 0.1927 BFGS: 47 11:02:09 -114.235730 0.1104 BFGS: 48 11:02:09 -114.238847 0.0860 BFGS: 49 11:02:09 -114.240501 0.1841 BFGS: 50 11:02:09 -114.242213 0.1486 BFGS: 51 11:02:10 -114.245024 0.2736 BFGS: 52 11:02:10 -114.248336 0.1393 BFGS: 53 11:02:10 -114.254245 0.1606 BFGS: 54 11:02:10 -114.257247 0.1885 BFGS: 55 11:02:11 -114.260837 0.3273 BFGS: 56 11:02:11 -114.264579 0.2722 BFGS: 57 11:02:11 -114.271881 0.2870 BFGS: 58 11:02:12 -114.279383 0.2385 BFGS: 59 11:02:12 -114.285721 0.2188 BFGS: 60 11:02:13 -114.287078 0.1861 BFGS: 61 11:02:13 -114.288607 0.1577 BFGS: 62 11:02:14 -114.289420 0.1112 BFGS: 63 11:02:14 -114.290060 0.0541 BFGS: 64 11:02:15 -114.290945 0.0783 BFGS: 65 11:02:15 -114.293661 0.2444 BFGS: 66 11:02:16 -114.296125 0.2669 BFGS: 67 11:02:16 -114.300300 0.2238 BFGS: 68 11:02:16 -114.302819 0.2676 BFGS: 69 11:02:16 -114.303510 0.0926 BFGS: 70 11:02:17 -114.304970 0.1469 BFGS: 71 11:02:17 -114.306266 0.1490 BFGS: 72 11:02:18 -114.307544 0.0560 BFGS: 73 11:02:18 -114.308062 0.0536 BFGS: 74 11:02:18 -114.309202 0.0920 BFGS: 75 11:02:19 -114.310179 0.1365 BFGS: 76 11:02:19 -114.311252 0.1079 BFGS: 77 11:02:20 -114.311984 0.0412 BFGS: 78 11:02:21 -114.312744 0.1164 BFGS: 79 11:02:21 -114.313985 0.2296 BFGS: 80 11:02:21 -114.316089 0.3190 BFGS: 81 11:02:22 -114.318152 0.3600 BFGS: 82 11:02:22 -114.321153 0.3581 BFGS: 83 11:02:23 -114.324364 0.3637 BFGS: 84 11:02:23 -114.328022 0.3685 BFGS: 85 11:02:24 -114.331472 0.3055 BFGS: 86 11:02:24 -114.335156 0.1840 BFGS: 87 11:02:25 -114.336781 0.1135 BFGS: 88 11:02:25 -114.337860 0.1170 BFGS: 89 11:02:26 -114.340231 0.1781 BFGS: 90 11:02:26 -114.345715 0.2589 BFGS: 91 11:02:27 -114.349970 0.2800 BFGS: 92 11:02:27 -114.353744 0.2896 BFGS: 93 11:02:28 -114.357313 0.2699 BFGS: 94 11:02:28 -114.360695 0.2561 BFGS: 95 11:02:28 -114.363833 0.2271 BFGS: 96 11:02:29 -114.366386 0.2044 BFGS: 97 11:02:29 -114.369301 0.1625 BFGS: 98 11:02:31 -114.371778 0.1408 BFGS: 99 11:02:31 -114.374296 0.1029 BFGS: 100 11:02:32 -114.376588 0.1134 BFGS: 101 11:02:33 -114.378801 0.0712 BFGS: 102 11:02:33 -114.380862 0.1435 BFGS: 103 11:02:34 -114.382677 0.0796 BFGS: 104 11:02:35 -114.384681 0.1439 BFGS: 105 11:02:36 -114.386633 0.1106 BFGS: 106 11:02:36 -114.388119 0.1282 BFGS: 107 11:02:37 -114.390192 0.0862 BFGS: 108 11:02:38 -114.391645 0.1730 BFGS: 109 11:02:39 -114.392561 0.1698 BFGS: 110 11:02:40 -114.393287 0.0957 BFGS: 111 11:02:41 -114.394427 0.0753 BFGS: 112 11:02:41 -114.395471 0.1235 BFGS: 113 11:02:42 -114.396729 0.0581 BFGS: 114 11:02:42 -114.397634 0.0591 BFGS: 115 11:02:43 -114.398442 0.1072 BFGS: 116 11:02:44 -114.399273 0.1190 BFGS: 117 11:02:44 -114.399986 0.1212 BFGS: 118 11:02:44 -114.400500 0.0793 BFGS: 119 11:02:45 -114.401058 0.0449 BFGS: 120 11:02:45 -114.401427 0.0405 BFGS: 121 11:02:46 -114.402051 0.0403 BFGS: 122 11:02:47 -114.402686 0.0494 BFGS: 123 11:02:48 -114.403560 0.0795 BFGS: 124 11:02:48 -114.404615 0.1153 BFGS: 125 11:02:49 -114.405891 0.0999 BFGS: 126 11:02:50 -114.407136 0.1246 BFGS: 127 11:02:51 -114.408073 0.0589 BFGS: 128 11:02:52 -114.408823 0.1671 BFGS: 129 11:02:53 -114.409606 0.0984 BFGS: 130 11:02:54 -114.410490 0.0777 BFGS: 131 11:02:54 -114.411134 0.0647 BFGS: 132 11:02:55 -114.411936 0.0668 BFGS: 133 11:02:56 -114.412478 0.0517 BFGS: 134 11:02:57 -114.413196 0.0490 BFGS: 135 11:02:58 -114.413828 0.0733 BFGS: 136 11:02:58 -114.414463 0.1098 BFGS: 137 11:02:59 -114.415233 0.1369 BFGS: 138 11:03:00 -114.416133 0.1347 BFGS: 139 11:03:00 -114.417998 0.1027 BFGS: 140 11:03:01 -114.419653 0.1291 BFGS: 141 11:03:02 -114.421374 0.1061 BFGS: 142 11:03:02 -114.422485 0.1572 BFGS: 143 11:03:03 -114.423216 0.1076 BFGS: 144 11:03:04 -114.423715 0.0541 BFGS: 145 11:03:04 -114.424604 0.1006 BFGS: 146 11:03:05 -114.425643 0.0945 BFGS: 147 11:03:05 -114.426976 0.1091 BFGS: 148 11:03:06 -114.428630 0.1279 BFGS: 149 11:03:07 -114.430079 0.1420 BFGS: 150 11:03:07 -114.431752 0.1439 BFGS: 151 11:03:08 -114.433265 0.1340 BFGS: 152 11:03:08 -114.434909 0.1365 BFGS: 153 11:03:09 -114.436243 0.1314 BFGS: 154 11:03:10 -114.437825 0.1469 BFGS: 155 11:03:11 -114.438943 0.1611 BFGS: 156 11:03:11 -114.440353 0.0983 BFGS: 157 11:03:12 -114.441243 0.1271 BFGS: 158 11:03:12 -114.442464 0.1088 BFGS: 159 11:03:13 -114.443694 0.1200 BFGS: 160 11:03:14 -114.445286 0.1843 BFGS: 161 11:03:15 -114.446287 0.1582 BFGS: 162 11:03:15 -114.447998 0.2901 BFGS: 163 11:03:16 -114.449633 0.3286 BFGS: 164 11:03:16 -114.452304 0.2081 BFGS: 165 11:03:17 -114.455477 0.2490 BFGS: 166 11:03:18 -114.461728 0.1485 BFGS: 167 11:03:19 -114.465296 0.2866 BFGS: 168 11:03:19 -114.468297 0.2275 BFGS: 169 11:03:20 -114.471623 0.3397 BFGS: 170 11:03:20 -114.475372 0.3585 BFGS: 171 11:03:21 -114.481503 0.1400 BFGS: 172 11:03:21 -114.483515 0.1352 BFGS: 173 11:03:22 -114.484719 0.2697 BFGS: 174 11:03:23 -114.486427 0.2081 BFGS: 175 11:03:23 -114.488117 0.2695 BFGS: 176 11:03:24 -114.489898 0.1698 BFGS: 177 11:03:25 -114.492229 0.1944 BFGS: 178 11:03:25 -114.494377 0.2259 BFGS: 179 11:03:26 -114.499466 0.2142 BFGS: 180 11:03:26 -114.505497 0.2851 BFGS: 181 11:03:27 -114.512082 0.3493 BFGS: 182 11:03:27 -114.517009 0.3463 BFGS: 183 11:03:28 -114.520573 0.1583 BFGS: 184 11:03:29 -114.523981 0.3629 BFGS: 185 11:03:30 -114.530656 0.5529 BFGS: 186 11:03:30 -114.537477 0.8191 BFGS: 187 11:03:31 -114.545976 1.1408 BFGS: 188 11:03:32 -114.558003 1.4386 BFGS: 189 11:03:32 -114.577203 1.7055 BFGS: 190 11:03:33 -114.605142 1.8227 BFGS: 191 11:03:34 -114.637054 1.7779 BFGS: 192 11:03:35 -114.662998 2.0155 BFGS: 193 11:03:36 -114.720082 1.8890 BFGS: 194 11:03:36 -114.773834 1.9999 BFGS: 195 11:03:37 -114.845940 2.0176 BFGS: 196 11:03:37 -114.916321 1.9887 BFGS: 197 11:03:38 -114.994091 1.9164 BFGS: 198 11:03:38 -115.053259 1.9596 BFGS: 199 11:03:39 -115.144032 1.7492 BFGS: 200 11:03:39 -115.185820 1.8260 BFGS: 201 11:03:40 -115.259030 1.6039 BFGS: 202 11:03:41 -115.319465 1.5428 BFGS: 203 11:03:42 -115.394618 1.4010 BFGS: 204 11:03:43 -115.456415 1.4915 BFGS: 205 11:03:44 -115.519225 1.2878 BFGS: 206 11:03:44 -115.589518 1.0128 BFGS: 207 11:03:44 -115.635333 0.8214 BFGS: 208 11:03:45 -115.671034 0.7687 BFGS: 209 11:03:46 -115.716440 0.5205 BFGS: 210 11:03:47 -115.739872 0.4997 BFGS: 211 11:03:47 -115.763802 0.4085 BFGS: 212 11:03:48 -115.785151 0.3828 BFGS: 213 11:03:49 -115.802660 0.3706 BFGS: 214 11:03:50 -115.818041 0.3033 BFGS: 215 11:03:51 -115.832471 0.2490 BFGS: 216 11:03:51 -115.845447 0.2687 BFGS: 217 11:03:52 -115.856887 0.3091 BFGS: 218 11:03:53 -115.868826 0.3755 BFGS: 219 11:03:53 -115.878910 0.4443 BFGS: 220 11:03:54 -115.890008 0.4855 BFGS: 221 11:03:55 -115.900656 0.5336 BFGS: 222 11:03:55 -115.911991 0.5528 BFGS: 223 11:03:56 -115.923245 0.5707 BFGS: 224 11:03:57 -115.935375 0.5889 BFGS: 225 11:03:57 -115.946837 0.5352 BFGS: 226 11:03:58 -115.958633 0.5384 BFGS: 227 11:03:59 -115.970695 0.4875 BFGS: 228 11:03:59 -115.982153 0.4266 BFGS: 229 11:04:00 -115.995790 0.4456 BFGS: 230 11:04:01 -116.009019 0.4169 BFGS: 231 11:04:02 -116.026340 0.4266 BFGS: 232 11:04:03 -116.036724 0.3775 BFGS: 233 11:04:03 -116.047778 0.2638 BFGS: 234 11:04:04 -116.058817 0.2681 BFGS: 235 11:04:04 -116.068216 0.2702 BFGS: 236 11:04:05 -116.076558 0.3591 BFGS: 237 11:04:06 -116.083752 0.4157 BFGS: 238 11:04:07 -116.093211 0.4173 BFGS: 239 11:04:07 -116.100871 0.3554 BFGS: 240 11:04:08 -116.107665 0.2766 BFGS: 241 11:04:09 -116.113605 0.2350 BFGS: 242 11:04:09 -116.119333 0.2238 BFGS: 243 11:04:10 -116.124072 0.2298 BFGS: 244 11:04:11 -116.128119 0.2276 BFGS: 245 11:04:11 -116.130928 0.1915 BFGS: 246 11:04:12 -116.134578 0.3141 BFGS: 247 11:04:12 -116.138960 0.2071 BFGS: 248 11:04:13 -116.143355 0.2960 BFGS: 249 11:04:13 -116.145977 0.1908 BFGS: 250 11:04:14 -116.148318 0.1814 BFGS: 251 11:04:15 -116.151480 0.1858 BFGS: 252 11:04:15 -116.154829 0.2108 BFGS: 253 11:04:16 -116.158922 0.2030 BFGS: 254 11:04:16 -116.163632 0.1927 BFGS: 255 11:04:17 -116.168046 0.1638 BFGS: 256 11:04:18 -116.170125 0.1569 BFGS: 257 11:04:18 -116.172390 0.1776 BFGS: 258 11:04:19 -116.174532 0.1199 BFGS: 259 11:04:19 -116.178479 0.1336 BFGS: 260 11:04:20 -116.181281 0.1316 BFGS: 261 11:04:20 -116.182596 0.0903 BFGS: 262 11:04:21 -116.183477 0.0981 BFGS: 263 11:04:21 -116.183960 0.0964 BFGS: 264 11:04:22 -116.184550 0.0937 BFGS: 265 11:04:23 -116.185124 0.0711 BFGS: 266 11:04:24 -116.185602 0.0374 BFGS: 267 11:04:24 -116.186134 0.0582 BFGS: 268 11:04:24 -116.186668 0.0735 BFGS: 269 11:04:25 -116.187843 0.0597 BFGS: 270 11:04:26 -116.188624 0.0679 BFGS: 271 11:04:26 -116.189738 0.0680 BFGS: 272 11:04:26 -116.190235 0.0645 BFGS: 273 11:04:27 -116.190590 0.0524 BFGS: 274 11:04:28 -116.191016 0.0646 BFGS: 275 11:04:28 -116.191972 0.1199 BFGS: 276 11:04:29 -116.192947 0.1496 BFGS: 277 11:04:30 -116.194378 0.1577 BFGS: 278 11:04:30 -116.195580 0.1165 BFGS: 279 11:04:31 -116.196493 0.0725 BFGS: 280 11:04:32 -116.197656 0.0639 BFGS: 281 11:04:33 -116.198349 0.1002 BFGS: 282 11:04:33 -116.199125 0.1198 BFGS: 283 11:04:34 -116.199665 0.0442 BFGS: 284 11:04:34 -116.200157 0.0402 BFGS: 285 11:04:35 -116.200507 0.0492 BFGS: 286 11:04:35 -116.200812 0.0346 BFGS: 287 11:04:36 -116.201213 0.0480 BFGS: 288 11:04:37 -116.201785 0.0608 BFGS: 289 11:04:37 -116.203236 0.0803 BFGS: 290 11:04:38 -116.204999 0.1311 BFGS: 291 11:04:38 -116.206138 0.1634 BFGS: 292 11:04:39 -116.208410 0.1099 BFGS: 293 11:04:39 -116.210103 0.1624 BFGS: 294 11:04:40 -116.212328 0.1566 BFGS: 295 11:04:41 -116.214958 0.1460 BFGS: 296 11:04:41 -116.217009 0.1559 BFGS: 297 11:04:42 -116.218233 0.0977 BFGS: 298 11:04:42 -116.218926 0.1133 BFGS: 299 11:04:43 -116.219483 0.0712 BFGS: 300 11:04:44 -116.219989 0.0920 BFGS: 301 11:04:45 -116.221006 0.0841 BFGS: 302 11:04:45 -116.221633 0.1274 BFGS: 303 11:04:46 -116.222532 0.0949 BFGS: 304 11:04:47 -116.224038 0.0845 BFGS: 305 11:04:47 -116.225386 0.0921 BFGS: 306 11:04:48 -116.226324 0.0791 BFGS: 307 11:04:49 -116.226251 0.2270 BFGS: 308 11:04:50 -116.227160 0.0620 BFGS: 309 11:04:50 -116.227560 0.0644 BFGS: 310 11:04:51 -116.228411 0.0873 BFGS: 311 11:04:51 -116.228722 0.0540 BFGS: 312 11:04:52 -116.229066 0.0510 BFGS: 313 11:04:52 -116.229503 0.0798 BFGS: 314 11:04:53 -116.230090 0.0896 BFGS: 315 11:04:53 -116.230825 0.1437 BFGS: 316 11:04:54 -116.232103 0.1117 BFGS: 317 11:04:55 -116.235187 0.0848 BFGS: 318 11:04:55 -116.237423 0.0885 BFGS: 319 11:04:56 -116.239472 0.1624 BFGS: 320 11:04:57 -116.240847 0.1824 BFGS: 321 11:04:58 -116.242238 0.1212 BFGS: 322 11:04:58 -116.243088 0.1654 BFGS: 323 11:04:59 -116.243704 0.0917 BFGS: 324 11:05:00 -116.244301 0.0449 BFGS: 325 11:05:00 -116.244535 0.0400 BFGS: 326 11:05:01 -116.244795 0.0398 BFGS: 327 11:05:02 -116.245011 0.0395 BFGS: 328 11:05:02 -116.245218 0.0404 BFGS: 329 11:05:03 -116.245329 0.0331 BFGS: 330 11:05:03 -116.245464 0.0371 BFGS: 331 11:05:04 -116.245591 0.0354 BFGS: 332 11:05:04 -116.246018 0.0447 BFGS: 333 11:05:05 -116.246297 0.0591 BFGS: 334 11:05:06 -116.246670 0.0456 BFGS: 335 11:05:06 -116.246880 0.0697 BFGS: 336 11:05:07 -116.247079 0.0835 BFGS: 337 11:05:07 -116.247232 0.0623 BFGS: 338 11:05:08 -116.247486 0.0707 BFGS: 339 11:05:09 -116.247696 0.0718 BFGS: 340 11:05:10 -116.247971 0.0728 BFGS: 341 11:05:10 -116.248214 0.0767 BFGS: 342 11:05:11 -116.248489 0.0911 BFGS: 343 11:05:12 -116.248899 0.0938 BFGS: 344 11:05:12 -116.249592 0.0755 BFGS: 345 11:05:13 -116.250449 0.1004 BFGS: 346 11:05:13 -116.251193 0.1114 BFGS: 347 11:05:13 -116.251794 0.0663 BFGS: 348 11:05:14 -116.252039 0.0309 BFGS: 349 11:05:15 -116.252239 0.0332 BFGS: 350 11:05:15 -116.252535 0.0833 BFGS: 351 11:05:16 -116.252749 0.0459 BFGS: 352 11:05:17 -116.253084 0.0897 BFGS: 353 11:05:17 -116.253512 0.1105 BFGS: 354 11:05:18 -116.254381 0.0813 BFGS: 355 11:05:18 -116.255485 0.0596 BFGS: 356 11:05:19 -116.256958 0.1490 BFGS: 357 11:05:20 -116.258551 0.1626 BFGS: 358 11:05:20 -116.259320 0.1068 BFGS: 359 11:05:21 -116.259724 0.1778 BFGS: 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0.0016 BFGS: 650 11:08:09 -116.781354 0.0013 BFGS: 651 11:08:10 -116.781354 0.0013 BFGS: 652 11:08:11 -116.781330 0.0057 BFGS: 653 11:08:11 -116.781349 0.0024 BFGS: 654 11:08:12 -116.781338 0.0036 BFGS: 655 11:08:12 -116.781356 0.0015 BFGS: 656 11:08:13 -116.781355 0.0013 BFGS: 657 11:08:13 -116.781356 0.0013 BFGS: 658 11:08:14 -116.781336 0.0052 BFGS: 659 11:08:15 -116.781353 0.0020 BFGS: 660 11:08:15 -116.781357 0.0014 BFGS: 661 11:08:16 -116.781358 0.0017 BFGS: 662 11:08:16 -116.781360 0.0016 BFGS: 663 11:08:17 -116.781338 0.0033 BFGS: 664 11:08:17 -116.781362 0.0012 BFGS: 665 11:08:18 -116.781367 0.0013 BFGS: 666 11:08:19 -116.781351 0.0045 BFGS: 667 11:08:20 -116.781369 0.0025 BFGS: 668 11:08:20 -116.781379 0.0023 BFGS: 669 11:08:21 -116.781397 0.0023 BFGS: 670 11:08:22 -116.781417 0.0035 BFGS: 671 11:08:22 -116.781520 0.0058 BFGS: 672 11:08:23 -116.781606 0.0069 BFGS: 673 11:08:24 -116.781679 0.0064 BFGS: 674 11:08:24 -116.781740 0.0089 BFGS: 675 11:08:25 -116.781791 0.0190 BFGS: 676 11:08:26 -116.781831 0.0093 BFGS: 677 11:08:26 -116.781860 0.0192 BFGS: 678 11:08:27 -116.781880 0.0136 BFGS: 679 11:08:27 -116.781884 0.0182 BFGS: 680 11:08:28 -116.781889 0.0068 BFGS: 681 11:08:29 -116.781892 0.0056 BFGS: 682 11:08:30 -116.781898 0.0137 BFGS: 683 11:08:30 -116.781905 0.0060 BFGS: 684 11:08:30 -116.781908 0.0034 BFGS: 685 11:08:31 -116.781909 0.0012 BFGS: 686 11:08:32 -116.781910 0.0010 BFGS: 687 11:08:32 -116.781912 0.0010 BFGS: 688 11:08:33 -116.781913 0.0012 BFGS: 689 11:08:33 -116.781914 0.0008 BFGS: 690 11:08:34 -116.781915 0.0009 BFGS: 691 11:08:34 -116.781915 0.0005 BFGS: 692 11:08:35 -116.781916 0.0003 BFGS: 693 11:08:35 -116.781916 0.0002 BFGS: 694 11:08:36 -116.781916 0.0001 BFGS: 695 11:08:36 -116.781916 0.0001 BFGS: 696 11:08:37 -116.781916 0.0000 BFGS: 697 11:08:38 -116.781916 0.0000 BFGS: 698 11:08:38 -116.781916 0.0000 BFGS: 699 11:08:39 -116.781916 0.0000 BFGS: 700 11:08:40 -116.781916 0.0000 BFGS: 701 11:08:40 -116.781916 0.0000 BFGS: 702 11:08:41 -116.781916 0.0000 BFGS: 703 11:08:41 -116.781916 0.0000 BFGS: 704 11:08:42 -116.781916 0.0000 BFGS: 705 11:08:42 -116.781916 0.0000 BFGS: 706 11:08:43 -116.781916 0.0000 BFGS: 707 11:08:43 -116.781916 0.0000 BFGS: 708 11:08:44 -116.781916 0.0000 BFGS: 709 11:08:44 -116.781916 0.0000 BFGS: 710 11:08:44 -116.781916 0.0000 BFGS: 711 11:08:44 -116.781916 0.0000 BFGS: 712 11:08:45 -116.781916 0.0000 BFGS: 713 11:08:45 -116.781916 0.0000 BFGS: 714 11:08:46 -116.781916 0.0000 BFGS: 715 11:08:46 -116.781916 0.0000 BFGS: 716 11:08:47 -116.781916 0.0000 BFGS: 717 11:08:47 -116.781916 0.0000 BFGS: 718 11:08:48 -116.781916 0.0000 BFGS: 719 11:08:49 -116.781916 0.0000 Minimization converged after 719 steps. Maximum force component: 7.758239493760697e-09 eV/Angstrom Maximum stress component: 4.659322286169803e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.04044881 0.2430657 0.80171014] [0.95955119 0.7430657 0.19828986] [0.48923777 0.70833911 0.71739696] [0.51076223 0.20833911 0.28260304] [0.8807417 0.08360021 0.55545588] [0.1192583 0.58360021 0.44454412] [0.82351908 0.3577267 0.60091725] [0.17648092 0.8577267 0.39908275] [0.01855022 0.28928233 0.45205901] [0.98144978 0.78928233 0.54794099] [0.11211747 0.45929769 0.78669456] [0.88788253 0.95929769 0.21330544] [0.1584419 0.06540209 0.75128554] [0.8415581 0.56540209 0.24871446] [0.8969625 0.20609797 0.95820648] [0.1030375 0.70609797 0.04179352] [0.81457905 0.6189617 0.70787852] [0.18542095 0.1189617 0.29212148] [0.78405088 0.89853297 0.73352783] [0.21594912 0.39853297 0.26647217] [0.71481253 0.72607352 0.92706989] [0.28518747 0.22607352 0.07293011] [0.39925678 0.88820784 0.82330081] [0.60074322 0.38820784 0.17669919] [0.43979789 0.492897 0.78820989] [0.56020211 0.992897 0.21179011] [0.53231433 0.73078113 0.52094372] [0.46768567 0.23078113 0.47905628] [0.9338234 0.24263483 0.59184807] [0.0661766 0.74263483 0.40815193] [0.71245698 0.73979917 0.7761867 ] [0.28754302 0.23979917 0.2238133 ]] cellpar = Cell([[6.9222714885987005, 1.408203352369189e-17, 0.6365650484614079], [6.583275459764959e-18, 5.124727168632041, -2.1932054371407385e-17], [1.244254892506754, -2.6980570808660475e-17, 6.237584759997948]]) forces = [[-1.55612564e-09 -2.53033341e-09 1.98998459e-09] [ 1.55612564e-09 -2.53033341e-09 -1.98998459e-09] [ 1.47626994e-09 8.89418109e-10 -1.81188082e-10] [-1.47626994e-09 8.89418109e-10 1.81188082e-10] [-3.23774128e-09 -5.50226978e-09 5.97761270e-09] [ 3.23774128e-09 -5.50226978e-09 -5.97761270e-09] [ 5.23371722e-10 -1.40994110e-09 -1.77025591e-09] [-5.23371722e-10 -1.40994110e-09 1.77025591e-09] [ 4.50404752e-09 7.75823949e-09 -3.88885550e-09] [-4.50404752e-09 7.75823949e-09 3.88885550e-09] [-1.24046971e-10 1.19340593e-09 3.43572494e-10] [ 1.24046971e-10 1.19340593e-09 -3.43572494e-10] [ 1.05386544e-10 5.28403398e-11 9.45659468e-11] [-1.05386544e-10 5.28403398e-11 -9.45659468e-11] [ 9.73129488e-10 9.09415885e-10 -2.17212239e-09] [-9.73129488e-10 9.09415885e-10 2.17212239e-09] [ 2.26813425e-09 -4.80261995e-09 -4.00870798e-09] [-2.26813425e-09 -4.80261995e-09 4.00870798e-09] [-2.32270165e-11 6.15529700e-09 -4.57885508e-09] [ 2.32270165e-11 6.15529700e-09 4.57885508e-09] [-4.32675609e-10 -2.45908546e-09 7.52446071e-09] [ 4.32675609e-10 -2.45908546e-09 -7.52446071e-09] [ 4.32609507e-10 -6.16859590e-10 -8.76735198e-10] [-4.32609507e-10 -6.16859590e-10 8.76735198e-10] [ 1.79526561e-11 2.01080864e-10 1.54775513e-10] [-1.79526561e-11 2.01080864e-10 -1.54775513e-10] [-1.04348353e-11 -3.35185972e-11 1.55988636e-09] [ 1.04348353e-11 -3.35185972e-11 -1.55988636e-09] [ 5.99720254e-11 -1.90852510e-09 1.72506148e-10] [-5.99720254e-11 -1.90852510e-09 -1.72506148e-10] [-2.02364954e-09 2.10346173e-09 -2.12679004e-09] [ 2.02364954e-09 2.10346173e-09 2.12679004e-09]] stress = [ 3.65503637e-11 -4.65932229e-11 -2.16981389e-11 2.76776981e-29 -1.52920295e-11 -7.62131492e-29] energy per atom = -3.635514992894545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0