element(s): ['B', 'H', 'O'] AFLOW prototype label: AB3C3_hP42_145_2a_6a_6a Parameter names: ['a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9796', '1.5257035', '0.45826013', '0.81469011', '0.29751347', '0.7917018', '0.48184276', '0.30615203', '0.76533842', '0.85418961', '0.3006616', '0.4186148', '0.082265838', '0.29800704', '0.1901469', '0.50749395', '0.30205744', '0.48399847', '0.44225726', '0.30411724', '0.059614122', '0.7890998', '0.30574719', '0.83129675', '0.21392733', '0.30001893', '0.68553888', '0.94033618', '0.29640457', '0.33248921', '0.91627123', '0.29629941', '0.35631466', '0.58716477', '0.30089484', '0.56426058', '0.35632599', '0.30439082', '0.89376165', '0.70906237', '0.30942336', '0.91712116', '0.37974812', '0.3040473'] 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', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.81469011 0.35642998 0.29751347] [0.48184276 0.69014096 0.30615203] [0.85418961 0.08885119 0.3006616 ] [0.08226584 0.66365104 0.29800704] [0.50749395 0.31734705 0.30205744] [0.44225726 0.95825879 0.30411724] [0.7890998 0.72948568 0.30574719] [0.21392733 0.38263058 0.30001893] [0.94033618 0.2547973 0.29640457] [0.91627123 0.58378202 0.29629941] [0.58716477 0.23085011 0.30089484] [0.35632599 0.79206541 0.30439082] [0.70906237 0.81530072 0.30942336] [0.37974812 0.46262696 0.3040473 ]] spacegroup = 145 cell = [[6.9796, 0, 0], [-3.4898, 6.0445109082539, 0], [0, 0, 10.6488]] ========================================= Step Time Energy fmax BFGS: 0 14:16:19 -145.264591 26.9490 BFGS: 1 14:16:20 -162.078002 11.5705 BFGS: 2 14:16:20 -166.319305 9.5012 BFGS: 3 14:16:20 -168.651821 9.1612 BFGS: 4 14:16:21 -170.406433 8.8949 BFGS: 5 14:16:21 -171.914837 8.6643 BFGS: 6 14:16:21 -173.311059 8.4603 BFGS: 7 14:16:21 -174.661370 8.2906 BFGS: 8 14:16:21 -176.005753 8.1782 BFGS: 9 14:16:22 -177.364687 8.1587 BFGS: 10 14:16:23 -178.815978 8.2494 BFGS: 11 14:16:23 -180.249816 7.6750 BFGS: 12 14:16:24 -181.621719 7.1765 BFGS: 13 14:16:24 -182.943073 6.7171 BFGS: 14 14:16:25 -184.230582 6.3727 BFGS: 15 14:16:25 -185.477605 5.9948 BFGS: 16 14:16:26 -186.461618 5.0866 BFGS: 17 14:16:26 -187.268537 4.3493 BFGS: 18 14:16:26 -187.986587 3.8280 BFGS: 19 14:16:27 -188.606439 3.8575 BFGS: 20 14:16:27 -189.168654 4.3378 BFGS: 21 14:16:28 -189.685740 4.4368 BFGS: 22 14:16:28 -190.181929 4.6395 BFGS: 23 14:16:28 -190.648300 4.4414 BFGS: 24 14:16:29 -191.084200 4.3395 BFGS: 25 14:16:29 -191.497697 4.1499 BFGS: 26 14:16:30 -191.883738 4.1100 BFGS: 27 14:16:30 -192.244847 3.6947 BFGS: 28 14:16:30 -192.582762 3.5559 BFGS: 29 14:16:31 -192.893930 3.3795 BFGS: 30 14:16:31 -193.177724 2.9016 BFGS: 31 14:16:32 -193.437683 2.7573 BFGS: 32 14:16:32 -193.680846 2.6278 BFGS: 33 14:16:32 -193.910104 2.4416 BFGS: 34 14:16:33 -194.124691 2.1930 BFGS: 35 14:16:33 -194.321694 1.9733 BFGS: 36 14:16:33 -194.499616 1.6461 BFGS: 37 14:16:33 -194.659580 1.3741 BFGS: 38 14:16:34 -194.803919 1.2223 BFGS: 39 14:16:34 -194.934837 1.0689 BFGS: 40 14:16:35 -195.054077 0.9188 BFGS: 41 14:16:35 -195.162826 0.7727 BFGS: 42 14:16:36 -195.262238 0.6331 BFGS: 43 14:16:36 -195.353498 0.4995 BFGS: 44 14:16:37 -195.437806 0.5016 BFGS: 45 14:16:38 -195.516332 0.5103 BFGS: 46 14:16:38 -195.583203 0.5247 BFGS: 47 14:16:39 -195.654461 0.5067 BFGS: 48 14:16:39 -195.725504 0.5283 BFGS: 49 14:16:39 -195.792361 0.5387 BFGS: 50 14:16:40 -195.859228 0.5894 BFGS: 51 14:16:41 -195.926088 0.6076 BFGS: 52 14:16:41 -195.985406 0.6255 BFGS: 53 14:16:42 -196.051521 0.6685 BFGS: 54 14:16:42 -196.116206 0.7039 BFGS: 55 14:16:43 -196.171739 0.7392 BFGS: 56 14:16:43 -196.235829 0.7650 BFGS: 57 14:16:44 -196.298632 0.7809 BFGS: 58 14:16:44 -196.362187 0.7924 BFGS: 59 14:16:45 -196.421762 0.7974 BFGS: 60 14:16:46 -196.476972 0.7977 BFGS: 61 14:16:46 -196.534626 0.7939 BFGS: 62 14:16:46 -196.588760 0.7858 BFGS: 63 14:16:47 -196.632790 0.7726 BFGS: 64 14:16:47 -196.684141 0.7661 BFGS: 65 14:16:47 -196.734628 0.7526 BFGS: 66 14:16:47 -196.783342 0.7364 BFGS: 67 14:16:48 -196.831594 0.7134 BFGS: 68 14:16:48 -196.871068 0.6867 BFGS: 69 14:16:49 -196.916350 0.6519 BFGS: 70 14:16:49 -196.960550 0.6088 BFGS: 71 14:16:49 -197.003287 0.5842 BFGS: 72 14:16:50 -197.044733 0.5735 BFGS: 73 14:16:50 -197.084533 0.5742 BFGS: 74 14:16:51 -197.123083 0.5643 BFGS: 75 14:16:51 -197.160004 0.5594 BFGS: 76 14:16:52 -197.195702 0.5481 BFGS: 77 14:16:53 -197.230305 0.5379 BFGS: 78 14:16:53 -197.264036 0.5246 BFGS: 79 14:16:53 -197.297230 0.5102 BFGS: 80 14:16:54 -197.329692 0.4954 BFGS: 81 14:16:54 -197.361380 0.4769 BFGS: 82 14:16:55 -197.392735 0.4614 BFGS: 83 14:16:55 -197.423544 0.4410 BFGS: 84 14:16:56 -197.453801 0.4244 BFGS: 85 14:16:56 -197.485479 0.4054 BFGS: 86 14:16:56 -197.513222 0.3993 BFGS: 87 14:16:57 -197.541791 0.3853 BFGS: 88 14:16:57 -197.569745 0.3754 BFGS: 89 14:16:58 -197.596808 0.3647 BFGS: 90 14:16:58 -197.623332 0.3523 BFGS: 91 14:16:59 -197.649219 0.3428 BFGS: 92 14:16:59 -197.674371 0.3290 BFGS: 93 14:17:00 -197.698815 0.3205 BFGS: 94 14:17:00 -197.722466 0.3015 BFGS: 95 14:17:00 -197.745319 0.2926 BFGS: 96 14:17:01 -197.767215 0.2719 BFGS: 97 14:17:01 -197.788223 0.2850 BFGS: 98 14:17:02 -197.808294 0.2757 BFGS: 99 14:17:02 -197.827235 0.2907 BFGS: 100 14:17:02 -197.845182 0.2849 BFGS: 101 14:17:03 -197.862160 0.2929 BFGS: 102 14:17:03 -197.878362 0.2891 BFGS: 103 14:17:04 -197.893595 0.2905 BFGS: 104 14:17:04 -197.907841 0.2842 BFGS: 105 14:17:04 -197.921439 0.2766 BFGS: 106 14:17:05 -197.934820 0.2690 BFGS: 107 14:17:05 -197.948994 0.3023 BFGS: 108 14:17:05 -197.966167 0.2989 BFGS: 109 14:17:06 -197.982535 0.3401 BFGS: 110 14:17:07 -198.005139 0.2959 BFGS: 111 14:17:07 -198.017800 0.3438 BFGS: 112 14:17:07 -198.029882 0.2310 BFGS: 113 14:17:08 -198.039742 0.2914 BFGS: 114 14:17:08 -198.049911 0.2466 BFGS: 115 14:17:09 -198.057628 0.2646 BFGS: 116 14:17:09 -198.064456 0.3661 BFGS: 117 14:17:10 -198.078458 0.4274 BFGS: 118 14:17:10 -198.087326 0.3864 BFGS: 119 14:17:10 -198.095540 0.3104 BFGS: 120 14:17:11 -198.103139 0.2224 BFGS: 121 14:17:11 -198.109872 0.2752 BFGS: 122 14:17:12 -198.114172 0.2041 BFGS: 123 14:17:12 -198.119665 0.1999 BFGS: 124 14:17:12 -198.127597 0.3101 BFGS: 125 14:17:13 -198.136345 0.2765 BFGS: 126 14:17:13 -198.142332 0.1668 BFGS: 127 14:17:14 -198.148422 0.2073 BFGS: 128 14:17:14 -198.152351 0.3214 BFGS: 129 14:17:15 -198.155165 0.2184 BFGS: 130 14:17:15 -198.157270 0.1784 BFGS: 131 14:17:16 -198.158933 0.1665 BFGS: 132 14:17:16 -198.160199 0.1682 BFGS: 133 14:17:17 -198.161653 0.1483 BFGS: 134 14:17:17 -198.163019 0.1371 BFGS: 135 14:17:17 -198.164705 0.1049 BFGS: 136 14:17:18 -198.166853 0.1193 BFGS: 137 14:17:18 -198.169143 0.1368 BFGS: 138 14:17:19 -198.171194 0.1268 BFGS: 139 14:17:19 -198.173078 0.1292 BFGS: 140 14:17:19 -198.175226 0.1362 BFGS: 141 14:17:20 -198.177953 0.1372 BFGS: 142 14:17:20 -198.180883 0.1311 BFGS: 143 14:17:21 -198.183566 0.1739 BFGS: 144 14:17:21 -198.185998 0.1743 BFGS: 145 14:17:22 -198.188593 0.1422 BFGS: 146 14:17:22 -198.191533 0.1165 BFGS: 147 14:17:23 -198.194788 0.1402 BFGS: 148 14:17:23 -198.198287 0.1675 BFGS: 149 14:17:23 -198.201965 0.1928 BFGS: 150 14:17:24 -198.205834 0.1928 BFGS: 151 14:17:24 -198.209594 0.1370 BFGS: 152 14:17:25 -198.213019 0.2224 BFGS: 153 14:17:26 -198.216113 0.1539 BFGS: 154 14:17:26 -198.218634 0.1422 BFGS: 155 14:17:27 -198.220517 0.0776 BFGS: 156 14:17:27 -198.221727 0.0774 BFGS: 157 14:17:28 -198.222982 0.1243 BFGS: 158 14:17:28 -198.224837 0.1363 BFGS: 159 14:17:28 -198.227798 0.2073 BFGS: 160 14:17:29 -198.231179 0.1523 BFGS: 161 14:17:29 -198.234348 0.0918 BFGS: 162 14:17:29 -198.235570 0.1223 BFGS: 163 14:17:30 -198.236635 0.0977 BFGS: 164 14:17:30 -198.237920 0.0867 BFGS: 165 14:17:31 -198.239400 0.1246 BFGS: 166 14:17:31 -198.240627 0.1182 BFGS: 167 14:17:32 -198.241878 0.1199 BFGS: 168 14:17:32 -198.243364 0.1110 BFGS: 169 14:17:33 -198.245028 0.0958 BFGS: 170 14:17:33 -198.246644 0.0702 BFGS: 171 14:17:34 -198.247989 0.0874 BFGS: 172 14:17:34 -198.249137 0.0843 BFGS: 173 14:17:34 -198.250203 0.0972 BFGS: 174 14:17:34 -198.251380 0.0988 BFGS: 175 14:17:35 -198.252493 0.0876 BFGS: 176 14:17:35 -198.253543 0.0931 BFGS: 177 14:17:36 -198.254528 0.0830 BFGS: 178 14:17:36 -198.255440 0.0886 BFGS: 179 14:17:37 -198.256144 0.0675 BFGS: 180 14:17:37 -198.256736 0.0708 BFGS: 181 14:17:38 -198.257218 0.0620 BFGS: 182 14:17:38 -198.257914 0.0811 BFGS: 183 14:17:39 -198.258897 0.0701 BFGS: 184 14:17:39 -198.259658 0.0714 BFGS: 185 14:17:40 -198.260238 0.0874 BFGS: 186 14:17:40 -198.260640 0.0803 BFGS: 187 14:17:40 -198.261050 0.0890 BFGS: 188 14:17:41 -198.261535 0.0784 BFGS: 189 14:17:41 -198.261941 0.0496 BFGS: 190 14:17:42 -198.262156 0.0469 BFGS: 191 14:17:42 -198.262298 0.0373 BFGS: 192 14:17:42 -198.262438 0.0303 BFGS: 193 14:17:43 -198.262619 0.0256 BFGS: 194 14:17:43 -198.262820 0.0351 BFGS: 195 14:17:44 -198.263035 0.0379 BFGS: 196 14:17:44 -198.263256 0.0426 BFGS: 197 14:17:45 -198.263519 0.0493 BFGS: 198 14:17:45 -198.263871 0.0523 BFGS: 199 14:17:46 -198.264384 0.0779 BFGS: 200 14:17:46 -198.265055 0.0983 BFGS: 201 14:17:47 -198.265721 0.0904 BFGS: 202 14:17:47 -198.266171 0.0600 BFGS: 203 14:17:48 -198.266396 0.0342 BFGS: 204 14:17:48 -198.266549 0.0284 BFGS: 205 14:17:49 -198.266695 0.0312 BFGS: 206 14:17:49 -198.266814 0.0346 BFGS: 207 14:17:49 -198.266997 0.0298 BFGS: 208 14:17:50 -198.267059 0.0259 BFGS: 209 14:17:50 -198.267129 0.0205 BFGS: 210 14:17:50 -198.267181 0.0233 BFGS: 211 14:17:51 -198.267287 0.0366 BFGS: 212 14:17:51 -198.267468 0.0460 BFGS: 213 14:17:52 -198.267720 0.0442 BFGS: 214 14:17:52 -198.267904 0.0190 BFGS: 215 14:17:53 -198.267976 0.0122 BFGS: 216 14:17:53 -198.268000 0.0120 BFGS: 217 14:17:53 -198.268031 0.0152 BFGS: 218 14:17:54 -198.268097 0.0223 BFGS: 219 14:17:54 -198.268231 0.0273 BFGS: 220 14:17:55 -198.268450 0.0303 BFGS: 221 14:17:55 -198.268692 0.0360 BFGS: 222 14:17:56 -198.268835 0.0312 BFGS: 223 14:17:56 -198.268886 0.0254 BFGS: 224 14:17:56 -198.268932 0.0254 BFGS: 225 14:17:57 -198.269017 0.0284 BFGS: 226 14:17:57 -198.269177 0.0405 BFGS: 227 14:17:57 -198.269443 0.0504 BFGS: 228 14:17:58 -198.269778 0.0471 BFGS: 229 14:17:58 -198.270064 0.0319 BFGS: 230 14:17:58 -198.270202 0.0173 BFGS: 231 14:17:58 -198.270248 0.0133 BFGS: 232 14:17:59 -198.270273 0.0130 BFGS: 233 14:17:59 -198.270298 0.0157 BFGS: 234 14:18:00 -198.270347 0.0218 BFGS: 235 14:18:00 -198.270441 0.0311 BFGS: 236 14:18:00 -198.270569 0.0320 BFGS: 237 14:18:01 -198.270693 0.0216 BFGS: 238 14:18:01 -198.270768 0.0123 BFGS: 239 14:18:02 -198.270821 0.0140 BFGS: 240 14:18:03 -198.270890 0.0192 BFGS: 241 14:18:03 -198.271002 0.0282 BFGS: 242 14:18:03 -198.271140 0.0352 BFGS: 243 14:18:04 -198.271233 0.0219 BFGS: 244 14:18:04 -198.271256 0.0176 BFGS: 245 14:18:04 -198.271258 0.0081 BFGS: 246 14:18:05 -198.271262 0.0071 BFGS: 247 14:18:05 -198.271280 0.0113 BFGS: 248 14:18:05 -198.271337 0.0188 BFGS: 249 14:18:06 -198.271462 0.0276 BFGS: 250 14:18:06 -198.271670 0.0305 BFGS: 251 14:18:07 -198.271868 0.0243 BFGS: 252 14:18:07 -198.271975 0.0143 BFGS: 253 14:18:08 -198.272019 0.0124 BFGS: 254 14:18:08 -198.272060 0.0126 BFGS: 255 14:18:09 -198.272142 0.0206 BFGS: 256 14:18:09 -198.272289 0.0270 BFGS: 257 14:18:10 -198.272464 0.0283 BFGS: 258 14:18:10 -198.272569 0.0116 BFGS: 259 14:18:11 -198.272599 0.0123 BFGS: 260 14:18:11 -198.272609 0.0136 BFGS: 261 14:18:11 -198.272632 0.0217 BFGS: 262 14:18:12 -198.272698 0.0400 BFGS: 263 14:18:12 -198.272885 0.0664 BFGS: 264 14:18:12 -198.273359 0.1070 BFGS: 265 14:18:12 -198.273795 0.1226 BFGS: 266 14:18:13 -198.274242 0.1307 BFGS: 267 14:18:13 -198.274700 0.1346 BFGS: 268 14:18:14 -198.275165 0.1360 BFGS: 269 14:18:14 -198.275635 0.1353 BFGS: 270 14:18:14 -198.276099 0.1347 BFGS: 271 14:18:14 -198.276560 0.1328 BFGS: 272 14:18:14 -198.277015 0.1309 BFGS: 273 14:18:14 -198.277463 0.1286 BFGS: 274 14:18:15 -198.277904 0.1263 BFGS: 275 14:18:15 -198.278338 0.1238 BFGS: 276 14:18:15 -198.278764 0.1214 BFGS: 277 14:18:15 -198.279182 0.1189 BFGS: 278 14:18:15 -198.279594 0.1165 BFGS: 279 14:18:15 -198.279999 0.1140 BFGS: 280 14:18:16 -198.280397 0.1116 BFGS: 281 14:18:16 -198.280789 0.1093 BFGS: 282 14:18:17 -198.281176 0.1069 BFGS: 283 14:18:17 -198.281557 0.1045 BFGS: 284 14:18:18 -198.281932 0.1021 BFGS: 285 14:18:18 -198.282303 0.0998 BFGS: 286 14:18:19 -198.282880 0.0973 BFGS: 287 14:18:19 -198.283243 0.0967 BFGS: 288 14:18:20 -198.283616 0.0906 BFGS: 289 14:18:20 -198.283967 0.0949 BFGS: 290 14:18:21 -198.284336 0.0824 BFGS: 291 14:18:21 -198.284673 0.0887 BFGS: 292 14:18:22 -198.285021 0.0820 BFGS: 293 14:18:22 -198.285356 0.0817 BFGS: 294 14:18:23 -198.285685 0.0783 BFGS: 295 14:18:23 -198.286010 0.0754 BFGS: 296 14:18:24 -198.286320 0.0735 BFGS: 297 14:18:24 -198.286630 0.0687 BFGS: 298 14:18:25 -198.286920 0.0672 BFGS: 299 14:18:25 -198.287210 0.0615 BFGS: 300 14:18:25 -198.287479 0.0598 BFGS: 301 14:18:26 -198.287744 0.0529 BFGS: 302 14:18:26 -198.287984 0.0519 BFGS: 303 14:18:26 -198.288221 0.0419 BFGS: 304 14:18:27 -198.288424 0.0444 BFGS: 305 14:18:27 -198.288627 0.0269 BFGS: 306 14:18:27 -198.288784 0.0358 BFGS: 307 14:18:28 -198.288938 0.0153 BFGS: 308 14:18:29 -198.289048 0.0202 BFGS: 309 14:18:29 -198.289137 0.0171 BFGS: 310 14:18:30 -198.289180 0.0150 BFGS: 311 14:18:31 -198.289199 0.0295 BFGS: 312 14:18:31 -198.289210 0.0232 BFGS: 313 14:18:32 -198.289237 0.0197 BFGS: 314 14:18:32 -198.289270 0.0198 BFGS: 315 14:18:33 -198.289331 0.0269 BFGS: 316 14:18:33 -198.289437 0.0256 BFGS: 317 14:18:33 -198.289579 0.0382 BFGS: 318 14:18:34 -198.289708 0.0379 BFGS: 319 14:18:34 -198.289817 0.0396 BFGS: 320 14:18:35 -198.289906 0.0334 BFGS: 321 14:18:35 -198.289980 0.0226 BFGS: 322 14:18:35 -198.290026 0.0195 BFGS: 323 14:18:36 -198.290049 0.0135 BFGS: 324 14:18:36 -198.290064 0.0158 BFGS: 325 14:18:36 -198.290077 0.0116 BFGS: 326 14:18:37 -198.290089 0.0118 BFGS: 327 14:18:37 -198.290102 0.0133 BFGS: 328 14:18:38 -198.290123 0.0192 BFGS: 329 14:18:38 -198.290165 0.0274 BFGS: 330 14:18:39 -198.290261 0.0376 BFGS: 331 14:18:39 -198.290462 0.0419 BFGS: 332 14:18:40 -198.290803 0.0507 BFGS: 333 14:18:40 -198.291104 0.0495 BFGS: 334 14:18:40 -198.291413 0.0440 BFGS: 335 14:18:41 -198.291679 0.0343 BFGS: 336 14:18:41 -198.291856 0.0253 BFGS: 337 14:18:42 -198.291900 0.0198 BFGS: 338 14:18:43 -198.291911 0.0100 BFGS: 339 14:18:43 -198.291919 0.0022 BFGS: 340 14:18:44 -198.291920 0.0015 BFGS: 341 14:18:44 -198.291919 0.0010 BFGS: 342 14:18:44 -198.291919 0.0012 BFGS: 343 14:18:45 -198.291918 0.0024 BFGS: 344 14:18:45 -198.291918 0.0048 BFGS: 345 14:18:46 -198.291919 0.0084 BFGS: 346 14:18:46 -198.291925 0.0144 BFGS: 347 14:18:47 -198.291943 0.0217 BFGS: 348 14:18:47 -198.291986 0.0287 BFGS: 349 14:18:47 -198.292056 0.0260 BFGS: 350 14:18:48 -198.292119 0.0119 BFGS: 351 14:18:48 -198.292140 0.0023 BFGS: 352 14:18:49 -198.292142 0.0004 BFGS: 353 14:18:49 -198.292142 0.0002 BFGS: 354 14:18:50 -198.292142 0.0001 BFGS: 355 14:18:50 -198.292142 0.0001 BFGS: 356 14:18:51 -198.292142 0.0001 BFGS: 357 14:18:51 -198.292142 0.0001 BFGS: 358 14:18:51 -198.292142 0.0002 BFGS: 359 14:18:52 -198.292142 0.0004 BFGS: 360 14:18:52 -198.292142 0.0007 BFGS: 361 14:18:53 -198.292142 0.0011 BFGS: 362 14:18:53 -198.292142 0.0015 BFGS: 363 14:18:54 -198.292143 0.0014 BFGS: 364 14:18:54 -198.292144 0.0008 BFGS: 365 14:18:54 -198.292145 0.0002 BFGS: 366 14:18:55 -198.292145 0.0000 BFGS: 367 14:18:55 -198.292145 0.0000 BFGS: 368 14:18:56 -198.292145 0.0000 BFGS: 369 14:18:56 -198.292145 0.0000 BFGS: 370 14:18:56 -198.292145 0.0000 BFGS: 371 14:18:57 -198.292145 0.0000 BFGS: 372 14:18:57 -198.292145 0.0000 Minimization converged after 372 steps. Maximum force component: 5.5141060356583e-09 eV/Angstrom Maximum stress component: 2.9249409073055093e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.83076759 0.35044091 0.28257696] [0.64955909 0.48032668 0.94924363] [0.51967332 0.16923241 0.6159103 ] [0.53733266 0.68714694 0.31928379] [0.31285306 0.85018572 0.98595046] [0.14981428 0.46266734 0.65261713] [0.89302192 0.13612365 0.2832124 ] [0.86387635 0.75689828 0.94987907] [0.24310172 0.10697808 0.61654574] [0.06407042 0.65176467 0.31098616] [0.34823533 0.41230575 0.97765283] [0.58769425 0.93592958 0.64431949] [0.56181738 0.3053961 0.26363135] [0.6946039 0.25642129 0.93029802] [0.74357871 0.43818262 0.59696469] [0.51265022 0.92139245 0.33548165] [0.07860755 0.59125777 0.00214831] [0.40874223 0.48734978 0.66881498] [0.81887294 0.71513665 0.3030375 ] [0.28486335 0.10373629 0.96970416] [0.89626371 0.18112706 0.63637083] [0.28633759 0.44022807 0.316442 ] [0.55977193 0.84610952 0.98310866] [0.15389048 0.71366241 0.64977533] [0.97933444 0.28178066 0.29064115] [0.71821934 0.69755378 0.95730782] [0.30244622 0.02066556 0.62397448] [0.92011569 0.57772321 0.29712765] [0.42227679 0.34239248 0.96379432] [0.65760752 0.07988431 0.63046098] [0.62842456 0.22276173 0.26461771] [0.77723827 0.40566283 0.93128437] [0.59433717 0.37157544 0.59795104] [0.40868441 0.78030132 0.33621854] [0.21969868 0.6283831 0.00288521] [0.3716169 0.59131559 0.66955188] [0.74258759 0.79345683 0.3133087 ] [0.20654317 0.94913076 0.97997537] [0.05086924 0.25741241 0.64664203] [0.42218695 0.46263198 0.30916969] [0.53736802 0.95955497 0.97583635] [0.04044503 0.57781305 0.64250302]] cellpar = Cell([[8.042080183397996, 2.219570101286493e-11, -1.6695998107849917e-37], [-4.021040091718222, 6.964645738082983, -4.609420712749633e-37], [-2.2185911888246905e-37, 2.9737881493978917e-36, 9.900656886621238]]) forces = [[-3.14469312e-09 1.66861782e-09 -1.03147520e-09] [ 1.27281137e-10 -3.55769304e-09 -1.03147520e-09] [ 3.01741198e-09 1.88907522e-09 -1.03147520e-09] [ 1.15993648e-09 7.16485459e-10 -1.48381733e-09] [-1.20046285e-09 6.46291732e-10 -1.48381733e-09] [ 4.05263673e-11 -1.36277719e-09 -1.48381733e-09] [ 1.53022349e-09 -5.23291727e-09 -2.01854079e-10] [ 3.76672755e-09 3.94167106e-09 -2.01854079e-10] [-5.29695104e-09 1.29124622e-09 -2.01854079e-10] [-2.04528958e-09 -6.27211934e-10 -2.64742131e-10] [ 1.56582626e-09 -1.45766677e-09 -2.64742131e-10] [ 4.79463322e-10 2.08487870e-09 -2.64742131e-10] [-6.84492945e-11 8.74008544e-11 -7.27919011e-11] [-4.14667130e-11 -1.02979255e-10 -7.27919011e-11] [ 1.09916007e-10 1.55784007e-11 -7.27919011e-11] [ 9.15648406e-10 8.96425584e-10 -5.01211553e-11] [-1.23415153e-09 3.44761989e-10 -5.01211553e-11] [ 3.18503125e-10 -1.24118757e-09 -5.01211553e-11] [ 1.80347782e-09 6.67022328e-10 -8.18526861e-10] [-1.47939719e-09 1.22834644e-09 -8.18526861e-10] [-3.24080629e-10 -1.89536877e-09 -8.18526861e-10] [-2.12129701e-09 -5.45752179e-10 1.15095649e-10] [ 1.53328375e-09 -1.56422101e-09 1.15095649e-10] [ 5.88013252e-10 2.10997319e-09 1.15095649e-10] [-7.42647061e-10 4.28581863e-09 7.37844074e-10] [-3.34030428e-09 -2.78606054e-09 7.37844074e-10] [ 4.08295134e-09 -1.49975809e-09 7.37844074e-10] [ 2.82837278e-09 -2.59803667e-09 2.05390488e-10] [ 8.35779364e-10 3.74846102e-09 2.05390488e-10] [-3.66415215e-09 -1.15042435e-09 2.05390488e-10] [ 1.60176593e-09 2.12179772e-09 4.22770224e-10] [-2.63841369e-09 3.26271130e-10 4.22770224e-10] [ 1.03664776e-09 -2.44806885e-09 4.22770224e-10] [ 4.32245212e-10 -1.65910266e-09 1.72729655e-10] [ 1.22070244e-09 1.20388666e-09 1.72729655e-10] [-1.65294765e-09 4.55215993e-10 1.72729655e-10] [-5.22125688e-09 -1.98472988e-09 1.66544247e-09] [ 4.32945494e-09 -3.52937615e-09 1.66544247e-09] [ 8.91801941e-10 5.51410604e-09 1.66544247e-09] [ 3.29286699e-09 1.95236486e-09 6.04053332e-10] [-3.33723106e-09 1.87552404e-09 6.04053332e-10] [ 4.43640710e-11 -3.82788890e-09 6.04053332e-10]] stress = [ 2.92494091e-12 2.92494091e-12 2.25381868e-12 9.94335940e-49 7.00088630e-49 -8.80807164e-27] energy per atom = -4.680854098727976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0