element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_mP16_4_a_6a_a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7', '1.290234', '0.99008511', '93.0347', '0.16365835', '0.1261316', '0.84608936', '0.50625595', '0.36813089', '0.77780739', '0.27002657', '0.35622501', '0.50090849', '0.19119871', '0.48434559', '0.79952352', '0.90870162', '0.1241962', '0.77922898', '0.20310064', '0.13122061', '0.10825549', '0.28331818', '0.96819913', '0.74395131', '0.29334006', '0.34825097', '0.72139154'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0.15391064 0.1261316 0.16365835] [0.22219261 0.36813089 0.50625595] [0.49909151 0.35622501 0.27002657] [0.20047648 0.48434559 0.19119871] [0.22077102 0.1241962 0.90870162] [0.89174451 0.13122061 0.20310064] [0.25604869 0.96819913 0.28331818] [0.27860846 0.34825097 0.29334006]] spacegroup = 4 cell = [[4.6534, 0, 0], [0, 6.0641, 0], [0.24882150556318, 0, 4.693408980514]] ========================================= Step Time Energy fmax BFGS: 0 17:51:17 -55.639447 6.110007 BFGS: 1 17:51:17 -56.541530 7.644173 BFGS: 2 17:51:18 -55.180165 21.983927 BFGS: 3 17:51:18 -56.956432 2.490160 BFGS: 4 17:51:19 -57.052435 1.662214 BFGS: 5 17:51:19 -57.097782 0.596659 BFGS: 6 17:51:20 -57.101140 0.128642 BFGS: 7 17:51:21 -57.101875 0.142598 BFGS: 8 17:51:21 -57.102462 0.210069 BFGS: 9 17:51:22 -57.103448 0.126359 BFGS: 10 17:51:23 -57.105403 0.148112 BFGS: 11 17:51:24 -57.106953 0.253895 BFGS: 12 17:51:25 -57.109088 0.316874 BFGS: 13 17:51:26 -57.111024 0.174357 BFGS: 14 17:51:26 -57.112206 0.050183 BFGS: 15 17:51:26 -57.112551 0.056693 BFGS: 16 17:51:26 -57.114145 0.148003 BFGS: 17 17:51:27 -57.116124 0.204511 BFGS: 18 17:51:27 -57.119662 0.203230 BFGS: 19 17:51:27 -57.122772 0.147607 BFGS: 20 17:51:28 -57.126046 0.147816 BFGS: 21 17:51:29 -57.129217 0.220244 BFGS: 22 17:51:30 -57.134344 0.479049 BFGS: 23 17:51:31 -57.143581 0.493124 BFGS: 24 17:51:31 -57.155906 0.410893 BFGS: 25 17:51:32 -57.168190 0.101996 BFGS: 26 17:51:32 -57.169633 0.637582 BFGS: 27 17:51:33 -57.173204 0.176423 BFGS: 28 17:51:33 -57.174280 0.097779 BFGS: 29 17:51:34 -57.175174 0.158383 BFGS: 30 17:51:35 -57.176074 0.186121 BFGS: 31 17:51:35 -57.178160 0.260094 BFGS: 32 17:51:36 -57.181909 0.256801 BFGS: 33 17:51:37 -57.186877 0.241380 BFGS: 34 17:51:37 -57.190054 0.180317 BFGS: 35 17:51:38 -57.190474 0.035172 BFGS: 36 17:51:38 -57.190610 0.031768 BFGS: 37 17:51:39 -57.190834 0.041396 BFGS: 38 17:51:40 -57.191191 0.059613 BFGS: 39 17:51:40 -57.191837 0.093551 BFGS: 40 17:51:41 -57.192541 0.147792 BFGS: 41 17:51:41 -57.193385 0.100567 BFGS: 42 17:51:42 -57.194071 0.082916 BFGS: 43 17:51:43 -57.194651 0.069600 BFGS: 44 17:51:43 -57.195032 0.112272 BFGS: 45 17:51:44 -57.195872 0.192304 BFGS: 46 17:51:44 -57.197163 0.184990 BFGS: 47 17:51:45 -57.197981 0.120271 BFGS: 48 17:51:45 -57.198387 0.029697 BFGS: 49 17:51:46 -57.198565 0.024535 BFGS: 50 17:51:47 -57.198691 0.059011 BFGS: 51 17:51:48 -57.198900 0.054403 BFGS: 52 17:51:48 -57.199377 0.131886 BFGS: 53 17:51:49 -57.200503 0.145578 BFGS: 54 17:51:49 -57.202053 0.239487 BFGS: 55 17:51:50 -57.203695 0.229777 BFGS: 56 17:51:51 -57.205894 0.303382 BFGS: 57 17:51:52 -57.208354 0.189526 BFGS: 58 17:51:53 -57.209280 0.193082 BFGS: 59 17:51:53 -57.210248 0.064636 BFGS: 60 17:51:54 -57.210368 0.025805 BFGS: 61 17:51:55 -57.210467 0.032573 BFGS: 62 17:51:56 -57.210562 0.036006 BFGS: 63 17:51:56 -57.211119 0.088115 BFGS: 64 17:51:57 -57.211711 0.136278 BFGS: 65 17:51:58 -57.212705 0.105358 BFGS: 66 17:51:59 -57.213804 0.064467 BFGS: 67 17:52:00 -57.214467 0.046572 BFGS: 68 17:52:01 -57.214780 0.044905 BFGS: 69 17:52:02 -57.215092 0.040284 BFGS: 70 17:52:02 -57.215683 0.049759 BFGS: 71 17:52:03 -57.216162 0.056394 BFGS: 72 17:52:04 -57.216533 0.067055 BFGS: 73 17:52:05 -57.217078 0.043178 BFGS: 74 17:52:06 -57.218088 0.092945 BFGS: 75 17:52:06 -57.218689 0.081806 BFGS: 76 17:52:07 -57.218729 0.036190 BFGS: 77 17:52:08 -57.219115 0.031099 BFGS: 78 17:52:09 -57.219139 0.018606 BFGS: 79 17:52:09 -57.219161 0.027571 BFGS: 80 17:52:10 -57.219219 0.025936 BFGS: 81 17:52:11 -57.219226 0.013685 BFGS: 82 17:52:12 -57.219230 0.021999 BFGS: 83 17:52:12 -57.219276 0.019702 BFGS: 84 17:52:13 -57.219495 0.049528 BFGS: 85 17:52:14 -57.219659 0.046260 BFGS: 86 17:52:14 -57.220825 0.049697 BFGS: 87 17:52:15 -57.221589 0.060898 BFGS: 88 17:52:16 -57.222027 0.055834 BFGS: 89 17:52:17 -57.222837 0.043712 BFGS: 90 17:52:17 -57.222870 0.048504 BFGS: 91 17:52:18 -57.223053 0.034549 BFGS: 92 17:52:19 -57.223082 0.028638 BFGS: 93 17:52:20 -57.223215 0.020837 BFGS: 94 17:52:20 -57.223299 0.029463 BFGS: 95 17:52:21 -57.224256 0.103572 BFGS: 96 17:52:22 -57.225091 0.130437 BFGS: 97 17:52:22 -57.226072 0.128084 BFGS: 98 17:52:23 -57.226908 0.102532 BFGS: 99 17:52:24 -57.227750 0.076710 BFGS: 100 17:52:24 -57.228475 0.059816 BFGS: 101 17:52:25 -57.229117 0.045844 BFGS: 102 17:52:26 -57.229532 0.031890 BFGS: 103 17:52:26 -57.229750 0.037096 BFGS: 104 17:52:27 -57.229844 0.077308 BFGS: 105 17:52:27 -57.230131 0.069940 BFGS: 106 17:52:28 -57.231027 0.066384 BFGS: 107 17:52:29 -57.232000 0.073091 BFGS: 108 17:52:29 -57.233543 0.086780 BFGS: 109 17:52:30 -57.234920 0.101176 BFGS: 110 17:52:30 -57.236229 0.110353 BFGS: 111 17:52:31 -57.237578 0.102371 BFGS: 112 17:52:31 -57.238790 0.092710 BFGS: 113 17:52:32 -57.240047 0.096950 BFGS: 114 17:52:33 -57.240952 0.097156 BFGS: 115 17:52:33 -57.241875 0.129720 BFGS: 116 17:52:34 -57.242330 0.106524 BFGS: 117 17:52:34 -57.242724 0.058244 BFGS: 118 17:52:35 -57.243054 0.050319 BFGS: 119 17:52:36 -57.243229 0.031918 BFGS: 120 17:52:36 -57.243242 0.038967 BFGS: 121 17:52:37 -57.243340 0.016874 BFGS: 122 17:52:38 -57.243401 0.020098 BFGS: 123 17:52:38 -57.243500 0.038116 BFGS: 124 17:52:39 -57.243639 0.033076 BFGS: 125 17:52:39 -57.244178 0.053526 BFGS: 126 17:52:40 -57.244694 0.088220 BFGS: 127 17:52:41 -57.245612 0.130137 BFGS: 128 17:52:41 -57.246618 0.182129 BFGS: 129 17:52:42 -57.247533 0.170287 BFGS: 130 17:52:42 -57.248151 0.040886 BFGS: 131 17:52:43 -57.248376 0.070095 BFGS: 132 17:52:44 -57.248543 0.042886 BFGS: 133 17:52:44 -57.248641 0.063611 BFGS: 134 17:52:45 -57.248747 0.063001 BFGS: 135 17:52:46 -57.248849 0.045908 BFGS: 136 17:52:46 -57.248984 0.038035 BFGS: 137 17:52:47 -57.249172 0.019858 BFGS: 138 17:52:48 -57.249351 0.037222 BFGS: 139 17:52:48 -57.249500 0.039312 BFGS: 140 17:52:49 -57.249667 0.037830 BFGS: 141 17:52:49 -57.250070 0.065245 BFGS: 142 17:52:50 -57.250614 0.081358 BFGS: 143 17:52:51 -57.251319 0.119233 BFGS: 144 17:52:51 -57.252040 0.131194 BFGS: 145 17:52:52 -57.252799 0.138509 BFGS: 146 17:52:52 -57.253603 0.141810 BFGS: 147 17:52:53 -57.254457 0.142586 BFGS: 148 17:52:54 -57.255366 0.143600 BFGS: 149 17:52:54 -57.256310 0.141394 BFGS: 150 17:52:55 -57.257325 0.143998 BFGS: 151 17:52:56 -57.258315 0.134750 BFGS: 152 17:52:56 -57.259443 0.146903 BFGS: 153 17:52:57 -57.260453 0.132820 BFGS: 154 17:52:57 -57.261592 0.136140 BFGS: 155 17:52:58 -57.262687 0.128738 BFGS: 156 17:52:59 -57.263849 0.126741 BFGS: 157 17:52:59 -57.264990 0.122565 BFGS: 158 17:53:00 -57.266101 0.113258 BFGS: 159 17:53:01 -57.267224 0.116016 BFGS: 160 17:53:02 -57.268153 0.088377 BFGS: 161 17:53:02 -57.269167 0.118101 BFGS: 162 17:53:03 -57.269863 0.077039 BFGS: 163 17:53:04 -57.269765 0.243559 BFGS: 164 17:53:04 -57.270360 0.099425 BFGS: 165 17:53:05 -57.270546 0.060347 BFGS: 166 17:53:06 -57.270782 0.058671 BFGS: 167 17:53:07 -57.270906 0.058017 BFGS: 168 17:53:08 -57.270962 0.033601 BFGS: 169 17:53:09 -57.271016 0.027875 BFGS: 170 17:53:09 -57.271095 0.031401 BFGS: 171 17:53:10 -57.271174 0.021832 BFGS: 172 17:53:11 -57.271249 0.031426 BFGS: 173 17:53:12 -57.271298 0.029503 BFGS: 174 17:53:13 -57.271340 0.029582 BFGS: 175 17:53:13 -57.271414 0.027413 BFGS: 176 17:53:14 -57.271529 0.030714 BFGS: 177 17:53:15 -57.271725 0.038913 BFGS: 178 17:53:16 -57.271670 0.055351 BFGS: 179 17:53:17 -57.272058 0.041446 BFGS: 180 17:53:17 -57.272253 0.023407 BFGS: 181 17:53:18 -57.272495 0.029129 BFGS: 182 17:53:19 -57.273759 0.048350 BFGS: 183 17:53:20 -57.274818 0.066872 BFGS: 184 17:53:20 -57.275915 0.089644 BFGS: 185 17:53:21 -57.277072 0.119803 BFGS: 186 17:53:22 -57.278304 0.156206 BFGS: 187 17:53:23 -57.279619 0.199106 BFGS: 188 17:53:24 -57.280868 0.239535 BFGS: 189 17:53:25 -57.282083 0.273111 BFGS: 190 17:53:25 -57.283937 0.287056 BFGS: 191 17:53:26 -57.285508 0.323374 BFGS: 192 17:53:27 -57.287158 0.342912 BFGS: 193 17:53:27 -57.288789 0.369206 BFGS: 194 17:53:28 -57.290383 0.524172 BFGS: 195 17:53:28 -57.291779 0.691745 BFGS: 196 17:53:29 -57.293139 0.866649 BFGS: 197 17:53:30 -57.294171 1.022476 BFGS: 198 17:53:30 -57.295478 1.211316 BFGS: 199 17:53:31 -57.297027 1.417819 BFGS: 200 17:53:32 -57.298951 1.650233 BFGS: 201 17:53:32 -57.301508 1.869691 BFGS: 202 17:53:32 -57.304435 2.121960 BFGS: 203 17:53:33 -57.307896 2.277970 BFGS: 204 17:53:33 -57.311726 2.512340 BFGS: 205 17:53:34 -57.315852 2.626219 BFGS: 206 17:53:34 -57.320559 2.769847 BFGS: 207 17:53:35 -57.325668 2.852429 BFGS: 208 17:53:36 -57.330582 2.974980 BFGS: 209 17:53:36 -57.337684 3.032136 BFGS: 210 17:53:37 -57.343459 3.147982 BFGS: 211 17:53:38 -57.352231 3.153386 BFGS: 212 17:53:38 -57.360292 3.207759 BFGS: 213 17:53:39 -57.369363 3.239029 BFGS: 214 17:53:40 -57.377855 3.254164 BFGS: 215 17:53:40 -57.387092 3.274863 BFGS: 216 17:53:41 -57.395515 3.280261 BFGS: 217 17:53:42 -57.404300 3.281965 BFGS: 218 17:53:42 -57.412451 3.284179 BFGS: 219 17:53:43 -57.420730 3.274012 BFGS: 220 17:53:44 -57.428554 3.275168 BFGS: 221 17:53:44 -57.436449 3.257560 BFGS: 222 17:53:45 -57.444052 3.253411 BFGS: 223 17:53:46 -57.451694 3.233432 BFGS: 224 17:53:46 -57.459207 3.224499 BFGS: 225 17:53:47 -57.466771 3.201307 BFGS: 226 17:53:48 -57.474506 3.191152 BFGS: 227 17:53:48 -57.482683 3.161683 BFGS: 228 17:53:49 -57.490630 3.145712 BFGS: 229 17:53:50 -57.499068 3.118185 BFGS: 230 17:53:50 -57.507375 3.092758 BFGS: 231 17:53:51 -57.516539 3.065511 BFGS: 232 17:53:52 -57.525291 3.028419 BFGS: 233 17:53:52 -57.535861 3.011634 BFGS: 234 17:53:53 -57.544915 2.949264 BFGS: 235 17:53:53 -57.556391 2.938400 BFGS: 236 17:53:54 -57.567284 2.873117 BFGS: 237 17:53:55 -57.578899 2.874508 BFGS: 238 17:53:56 -57.592239 2.728058 BFGS: 239 17:53:56 -57.604485 2.648580 BFGS: 240 17:53:57 -57.619669 2.570756 BFGS: 241 17:53:58 -57.632918 2.481511 BFGS: 242 17:53:58 -57.650440 2.388074 BFGS: 243 17:53:59 -57.664702 2.265557 BFGS: 244 17:54:00 -57.683625 2.133874 BFGS: 245 17:54:00 -57.699413 1.956511 BFGS: 246 17:54:01 -57.718773 1.759722 BFGS: 247 17:54:02 -57.737042 1.507879 BFGS: 248 17:54:03 -57.757024 1.234467 BFGS: 249 17:54:04 -57.778584 0.985612 BFGS: 250 17:54:04 -57.799155 0.510576 BFGS: 251 17:54:05 -57.817610 0.692665 BFGS: 252 17:54:05 -57.835007 0.408336 BFGS: 253 17:54:06 -57.853166 0.333464 BFGS: 254 17:54:07 -57.866000 0.380531 BFGS: 255 17:54:07 -57.882301 0.380193 BFGS: 256 17:54:08 -57.893371 0.383387 BFGS: 257 17:54:09 -57.907767 0.410524 BFGS: 258 17:54:10 -57.917540 0.418706 BFGS: 259 17:54:10 -57.929586 0.411304 BFGS: 260 17:54:11 -57.937435 0.394961 BFGS: 261 17:54:12 -57.945026 0.375964 BFGS: 262 17:54:13 -57.951423 0.348146 BFGS: 263 17:54:14 -57.957922 0.331402 BFGS: 264 17:54:15 -57.963205 0.352392 BFGS: 265 17:54:15 -57.968842 0.350863 BFGS: 266 17:54:16 -57.973734 0.356656 BFGS: 267 17:54:17 -57.978610 0.344653 BFGS: 268 17:54:18 -57.982983 0.349465 BFGS: 269 17:54:18 -57.987210 0.327379 BFGS: 270 17:54:18 -57.991014 0.331357 BFGS: 271 17:54:18 -57.994709 0.295760 BFGS: 272 17:54:19 -57.998086 0.301329 BFGS: 273 17:54:19 -58.001421 0.258325 BFGS: 274 17:54:19 -58.004584 0.260608 BFGS: 275 17:54:19 -58.007719 0.223394 BFGS: 276 17:54:19 -58.010884 0.209124 BFGS: 277 17:54:19 -58.013966 0.235860 BFGS: 278 17:54:19 -58.017213 0.238118 BFGS: 279 17:54:19 -58.020157 0.272319 BFGS: 280 17:54:19 -58.023429 0.261264 BFGS: 281 17:54:20 -58.026426 0.281324 BFGS: 282 17:54:20 -58.029688 0.274320 BFGS: 283 17:54:20 -58.033173 0.273701 BFGS: 284 17:54:20 -58.037041 0.270344 BFGS: 285 17:54:20 -58.039988 0.190916 BFGS: 286 17:54:20 -58.041690 0.209645 BFGS: 287 17:54:21 -58.043831 0.217210 BFGS: 288 17:54:21 -58.045446 0.196768 BFGS: 289 17:54:21 -58.047273 0.168882 BFGS: 290 17:54:22 -58.049545 0.359703 BFGS: 291 17:54:22 -58.053300 0.379092 BFGS: 292 17:54:23 -58.057084 0.360251 BFGS: 293 17:54:23 -58.061497 0.415184 BFGS: 294 17:54:24 -58.064795 0.297269 BFGS: 295 17:54:24 -58.068235 0.240828 BFGS: 296 17:54:25 -58.070612 0.322335 BFGS: 297 17:54:26 -58.073975 0.367098 BFGS: 298 17:54:27 -58.077055 0.392928 BFGS: 299 17:54:27 -58.080421 0.403858 BFGS: 300 17:54:28 -58.083270 0.401900 BFGS: 301 17:54:29 -58.086533 0.401565 BFGS: 302 17:54:30 -58.089519 0.399899 BFGS: 303 17:54:30 -58.092817 0.390988 BFGS: 304 17:54:31 -58.095835 0.410007 BFGS: 305 17:54:31 -58.099150 0.384307 BFGS: 306 17:54:32 -58.102301 0.405479 BFGS: 307 17:54:32 -58.105650 0.372845 BFGS: 308 17:54:33 -58.108784 0.403857 BFGS: 309 17:54:34 -58.112168 0.386032 BFGS: 310 17:54:34 -58.115405 0.382408 BFGS: 311 17:54:35 -58.118837 0.379399 BFGS: 312 17:54:35 -58.122094 0.361417 BFGS: 313 17:54:35 -58.125648 0.359246 BFGS: 314 17:54:36 -58.128886 0.340790 BFGS: 315 17:54:37 -58.132453 0.326036 BFGS: 316 17:54:37 -58.135870 0.318948 BFGS: 317 17:54:38 -58.139638 0.279017 BFGS: 318 17:54:38 -58.143056 0.307533 BFGS: 319 17:54:39 -58.146921 0.233664 BFGS: 320 17:54:39 -58.150343 0.280673 BFGS: 321 17:54:40 -58.154156 0.233472 BFGS: 322 17:54:40 -58.157880 0.230342 BFGS: 323 17:54:41 -58.161510 0.248256 BFGS: 324 17:54:42 -58.164747 0.262644 BFGS: 325 17:54:42 -58.167243 0.283195 BFGS: 326 17:54:43 -58.170050 0.299334 BFGS: 327 17:54:43 -58.172140 0.242609 BFGS: 328 17:54:44 -58.174490 0.190679 BFGS: 329 17:54:45 -58.176868 0.167701 BFGS: 330 17:54:45 -58.178465 0.242168 BFGS: 331 17:54:46 -58.179516 0.188721 BFGS: 332 17:54:47 -58.180666 0.126075 BFGS: 333 17:54:48 -58.181348 0.089302 BFGS: 334 17:54:49 -58.181870 0.096077 BFGS: 335 17:54:49 -58.182755 0.136175 BFGS: 336 17:54:50 -58.183321 0.136894 BFGS: 337 17:54:50 -58.183789 0.103291 BFGS: 338 17:54:51 -58.184818 0.083119 BFGS: 339 17:54:51 -58.185834 0.159328 BFGS: 340 17:54:52 -58.187079 0.147132 BFGS: 341 17:54:52 -58.188269 0.141180 BFGS: 342 17:54:53 -58.189404 0.111190 BFGS: 343 17:54:54 -58.190332 0.086293 BFGS: 344 17:54:54 -58.191112 0.066251 BFGS: 345 17:54:55 -58.191775 0.091573 BFGS: 346 17:54:56 -58.192354 0.107808 BFGS: 347 17:54:57 -58.192862 0.113084 BFGS: 348 17:54:57 -58.193337 0.095143 BFGS: 349 17:54:58 -58.193637 0.067692 BFGS: 350 17:54:59 -58.194126 0.066493 BFGS: 351 17:55:00 -58.194655 0.153432 BFGS: 352 17:55:01 -58.195036 0.304209 BFGS: 353 17:55:01 -58.196321 0.164488 BFGS: 354 17:55:02 -58.197403 0.269689 BFGS: 355 17:55:02 -58.198330 0.422518 BFGS: 356 17:55:03 -58.199214 0.598520 BFGS: 357 17:55:03 -58.201494 0.663265 BFGS: 358 17:55:04 -58.205089 0.680987 BFGS: 359 17:55:05 -58.209041 0.641990 BFGS: 360 17:55:06 -58.212379 0.669813 BFGS: 361 17:55:06 -58.216217 0.635902 BFGS: 362 17:55:07 -58.219714 0.650038 BFGS: 363 17:55:08 -58.223499 0.630511 BFGS: 364 17:55:09 -58.227052 0.627446 BFGS: 365 17:55:09 -58.230871 0.611969 BFGS: 366 17:55:10 -58.234309 0.607530 BFGS: 367 17:55:11 -58.238107 0.586781 BFGS: 368 17:55:11 -58.241574 0.586263 BFGS: 369 17:55:12 -58.245201 0.557416 BFGS: 370 17:55:13 -58.248641 0.569454 BFGS: 371 17:55:14 -58.252199 0.530446 BFGS: 372 17:55:14 -58.255602 0.541758 BFGS: 373 17:55:15 -58.259108 0.511354 BFGS: 374 17:55:16 -58.262441 0.509977 BFGS: 375 17:55:17 -58.265854 0.487517 BFGS: 376 17:55:17 -58.269131 0.480178 BFGS: 377 17:55:18 -58.272458 0.459817 BFGS: 378 17:55:19 -58.275663 0.450334 BFGS: 379 17:55:19 -58.278900 0.429644 BFGS: 380 17:55:20 -58.282006 0.420182 BFGS: 381 17:55:21 -58.285137 0.397410 BFGS: 382 17:55:22 -58.288127 0.391669 BFGS: 383 17:55:23 -58.291141 0.382392 BFGS: 384 17:55:24 -58.293957 0.382671 BFGS: 385 17:55:24 -58.296806 0.353185 BFGS: 386 17:55:25 -58.299412 0.356700 BFGS: 387 17:55:26 -58.302082 0.363014 BFGS: 388 17:55:27 -58.304528 0.369791 BFGS: 389 17:55:27 -58.307010 0.375069 BFGS: 390 17:55:27 -58.309300 0.374920 BFGS: 391 17:55:28 -58.311641 0.380019 BFGS: 392 17:55:29 -58.313881 0.376491 BFGS: 393 17:55:29 -58.316111 0.379827 BFGS: 394 17:55:30 -58.318326 0.371340 BFGS: 395 17:55:30 -58.320431 0.376581 BFGS: 396 17:55:31 -58.322631 0.373442 BFGS: 397 17:55:31 -58.324669 0.365497 BFGS: 398 17:55:32 -58.326795 0.367595 BFGS: 399 17:55:33 -58.328837 0.359848 BFGS: 400 17:55:33 -58.330920 0.360904 BFGS: 401 17:55:34 -58.332956 0.353533 BFGS: 402 17:55:35 -58.334985 0.354115 BFGS: 403 17:55:35 -58.337056 0.374645 BFGS: 404 17:55:36 -58.339040 0.344972 BFGS: 405 17:55:36 -58.341076 0.350348 BFGS: 406 17:55:36 -58.343073 0.318123 BFGS: 407 17:55:36 -58.345097 0.322991 BFGS: 408 17:55:37 -58.347096 0.285975 BFGS: 409 17:55:38 -58.348982 0.262113 BFGS: 410 17:55:38 -58.351010 0.276568 BFGS: 411 17:55:39 -58.353022 0.237383 BFGS: 412 17:55:39 -58.355047 0.222896 BFGS: 413 17:55:40 -58.357229 0.225091 BFGS: 414 17:55:41 -58.359473 0.203164 BFGS: 415 17:55:42 -58.362122 0.222752 BFGS: 416 17:55:43 -58.365019 0.250972 BFGS: 417 17:55:44 -58.367454 0.268506 BFGS: 418 17:55:45 -58.369395 0.283244 BFGS: 419 17:55:45 -58.371454 0.278428 BFGS: 420 17:55:46 -58.372947 0.311764 BFGS: 421 17:55:46 -58.374352 0.268190 BFGS: 422 17:55:47 -58.375440 0.250508 BFGS: 423 17:55:47 -58.376368 0.205217 BFGS: 424 17:55:48 -58.377099 0.167259 BFGS: 425 17:55:49 -58.377716 0.146232 BFGS: 426 17:55:49 -58.378283 0.151745 BFGS: 427 17:55:50 -58.378953 0.159489 BFGS: 428 17:55:50 -58.379870 0.160383 BFGS: 429 17:55:51 -58.381329 0.179547 BFGS: 430 17:55:52 -58.382841 0.143604 BFGS: 431 17:55:52 -58.384299 0.202310 BFGS: 432 17:55:53 -58.385808 0.148693 BFGS: 433 17:55:54 -58.387572 0.152215 BFGS: 434 17:55:54 -58.389230 0.172164 BFGS: 435 17:55:54 -58.390611 0.161544 BFGS: 436 17:55:55 -58.391678 0.158566 BFGS: 437 17:55:56 -58.392702 0.144262 BFGS: 438 17:55:56 -58.393615 0.146015 BFGS: 439 17:55:56 -58.394676 0.140572 BFGS: 440 17:55:57 -58.395531 0.157217 BFGS: 441 17:55:57 -58.396850 0.193180 BFGS: 442 17:55:58 -58.398392 0.188849 BFGS: 443 17:55:58 -58.399601 0.210495 BFGS: 444 17:55:59 -58.400595 0.147065 BFGS: 445 17:55:59 -58.401349 0.146324 BFGS: 446 17:55:59 -58.402157 0.139828 BFGS: 447 17:56:00 -58.403624 0.139290 BFGS: 448 17:56:00 -58.404446 0.096732 BFGS: 449 17:56:00 -58.405187 0.095152 BFGS: 450 17:56:00 -58.405892 0.092934 BFGS: 451 17:56:01 -58.406563 0.091780 BFGS: 452 17:56:01 -58.407196 0.089727 BFGS: 453 17:56:02 -58.407787 0.087401 BFGS: 454 17:56:02 -58.408344 0.091392 BFGS: 455 17:56:03 -58.408867 0.095724 BFGS: 456 17:56:03 -58.409378 0.103192 BFGS: 457 17:56:04 -58.409877 0.101085 BFGS: 458 17:56:04 -58.410421 0.127863 BFGS: 459 17:56:05 -58.410884 0.103021 BFGS: 460 17:56:06 -58.411397 0.086145 BFGS: 461 17:56:06 -58.411797 0.081538 BFGS: 462 17:56:07 -58.412054 0.080159 BFGS: 463 17:56:07 -58.412188 0.091498 BFGS: 464 17:56:08 -58.412281 0.081136 BFGS: 465 17:56:08 -58.412572 0.081060 BFGS: 466 17:56:09 -58.412904 0.081746 BFGS: 467 17:56:09 -58.413136 0.104319 BFGS: 468 17:56:10 -58.413331 0.107076 BFGS: 469 17:56:11 -58.413597 0.093257 BFGS: 470 17:56:11 -58.413787 0.099925 BFGS: 471 17:56:12 -58.414101 0.076561 BFGS: 472 17:56:13 -58.414285 0.066805 BFGS: 473 17:56:13 -58.414523 0.063803 BFGS: 474 17:56:14 -58.414741 0.085062 BFGS: 475 17:56:14 -58.414799 0.084534 BFGS: 476 17:56:15 -58.414959 0.078827 BFGS: 477 17:56:16 -58.415265 0.048741 BFGS: 478 17:56:16 -58.415382 0.056458 BFGS: 479 17:56:17 -58.415599 0.100082 BFGS: 480 17:56:18 -58.415663 0.068488 BFGS: 481 17:56:18 -58.415823 0.067260 BFGS: 482 17:56:19 -58.416259 0.058906 BFGS: 483 17:56:19 -58.416578 0.057398 BFGS: 484 17:56:20 -58.417055 0.050214 BFGS: 485 17:56:20 -58.417458 0.062424 BFGS: 486 17:56:20 -58.417691 0.059620 BFGS: 487 17:56:21 -58.417863 0.051738 BFGS: 488 17:56:22 -58.418130 0.056718 BFGS: 489 17:56:22 -58.418311 0.042648 BFGS: 490 17:56:23 -58.418656 0.053203 BFGS: 491 17:56:23 -58.418779 0.051038 BFGS: 492 17:56:24 -58.418847 0.064250 BFGS: 493 17:56:25 -58.418863 0.039293 BFGS: 494 17:56:25 -58.418894 0.038971 BFGS: 495 17:56:25 -58.418923 0.053623 BFGS: 496 17:56:26 -58.418940 0.033473 BFGS: 497 17:56:26 -58.418949 0.036641 BFGS: 498 17:56:26 -58.418960 0.040710 BFGS: 499 17:56:27 -58.418973 0.041670 BFGS: 500 17:56:28 -58.418989 0.043518 BFGS: 501 17:56:28 -58.419003 0.045862 BFGS: 502 17:56:29 -58.419183 0.061806 BFGS: 503 17:56:29 -58.419301 0.078037 BFGS: 504 17:56:30 -58.419605 0.083115 BFGS: 505 17:56:30 -58.419800 0.065813 BFGS: 506 17:56:31 -58.419871 0.048056 BFGS: 507 17:56:32 -58.419890 0.052094 BFGS: 508 17:56:32 -58.419912 0.052411 BFGS: 509 17:56:33 -58.419962 0.052910 BFGS: 510 17:56:33 -58.420079 0.049731 BFGS: 511 17:56:34 -58.420302 0.046526 BFGS: 512 17:56:34 -58.420378 0.064200 BFGS: 513 17:56:35 -58.420663 0.041083 BFGS: 514 17:56:35 -58.420731 0.040683 BFGS: 515 17:56:36 -58.420779 0.041992 BFGS: 516 17:56:36 -58.420678 0.060682 BFGS: 517 17:56:36 -58.420781 0.046711 BFGS: 518 17:56:37 -58.420690 0.039108 BFGS: 519 17:56:37 -58.420735 0.042443 BFGS: 520 17:56:38 -58.420362 0.082754 BFGS: 521 17:56:38 -58.420769 0.041214 BFGS: 522 17:56:38 -58.420787 0.041759 BFGS: 523 17:56:39 -58.420382 0.070966 BFGS: 524 17:56:39 -58.420752 0.053040 BFGS: 525 17:56:40 -58.420635 0.040557 BFGS: 526 17:56:40 -58.420712 0.041906 BFGS: 527 17:56:40 -58.420388 0.068164 BFGS: 528 17:56:41 -58.420761 0.041654 BFGS: 529 17:56:41 -58.420787 0.041883 BFGS: 530 17:56:42 -58.420307 0.082237 BFGS: 531 17:56:42 -58.420765 0.052523 BFGS: 532 17:56:42 -58.420635 0.039288 BFGS: 533 17:56:43 -58.420716 0.042028 BFGS: 534 17:56:43 -58.420402 0.070876 BFGS: 535 17:56:44 -58.420767 0.041738 BFGS: 536 17:56:44 -58.420792 0.041986 BFGS: 537 17:56:44 -58.420425 0.069417 BFGS: 538 17:56:45 -58.420771 0.052178 BFGS: 539 17:56:45 -58.420645 0.040192 BFGS: 540 17:56:45 -58.420723 0.041880 BFGS: 541 17:56:46 -58.420400 0.068655 BFGS: 542 17:56:46 -58.420773 0.041671 BFGS: 543 17:56:47 -58.420799 0.041873 BFGS: 544 17:56:47 -58.420416 0.072595 BFGS: 545 17:56:47 -58.420770 0.052664 BFGS: 546 17:56:48 -58.420645 0.040332 BFGS: 547 17:56:48 -58.420727 0.041986 BFGS: 548 17:56:48 -58.420401 0.071439 BFGS: 549 17:56:49 -58.420778 0.041601 BFGS: 550 17:56:50 -58.420803 0.041848 BFGS: 551 17:56:50 -58.420409 0.072408 BFGS: 552 17:56:51 -58.420769 0.053360 BFGS: 553 17:56:52 -58.420646 0.040400 BFGS: 554 17:56:52 -58.420731 0.041995 BFGS: 555 17:56:53 -58.420367 0.076147 BFGS: 556 17:56:54 -58.420784 0.041797 BFGS: 557 17:56:54 -58.420811 0.045564 BFGS: 558 17:56:55 -58.420797 0.041540 BFGS: 559 17:56:55 -58.420802 0.041849 BFGS: 560 17:56:56 -58.419962 0.100933 BFGS: 561 17:56:57 -58.420770 0.054178 BFGS: 562 17:56:57 -58.420650 0.040551 BFGS: 563 17:56:58 -58.420740 0.042174 BFGS: 564 17:56:58 -58.420355 0.076473 BFGS: 565 17:56:59 -58.420797 0.041983 BFGS: 566 17:56:59 -58.420800 0.051380 BFGS: 567 17:57:00 -58.420808 0.041717 BFGS: 568 17:57:00 -58.420814 0.041943 BFGS: 569 17:57:01 -58.419867 0.106259 BFGS: 570 17:57:01 -58.420758 0.055877 BFGS: 571 17:57:02 -58.420654 0.040682 BFGS: 572 17:57:02 -58.420750 0.042310 BFGS: 573 17:57:03 -58.420313 0.079849 BFGS: 574 17:57:04 -58.420810 0.042160 BFGS: 575 17:57:04 -58.420785 0.054066 BFGS: 576 17:57:05 -58.420822 0.041969 BFGS: 577 17:57:06 -58.420819 0.049492 BFGS: 578 17:57:06 -58.420825 0.041974 BFGS: 579 17:57:07 -58.420825 0.047461 BFGS: 580 17:57:07 -58.420827 0.046044 BFGS: 581 17:57:08 -58.420843 0.055316 BFGS: 582 17:57:09 -58.420857 0.044082 BFGS: 583 17:57:09 -58.420902 0.036395 BFGS: 584 17:57:10 -58.420948 0.047191 BFGS: 585 17:57:10 -58.420992 0.051535 BFGS: 586 17:57:11 -58.421014 0.045622 BFGS: 587 17:57:11 -58.421027 0.043966 BFGS: 588 17:57:12 -58.421044 0.064329 BFGS: 589 17:57:12 -58.421090 0.099157 BFGS: 590 17:57:12 -58.421207 0.153612 BFGS: 591 17:57:13 -58.421381 0.190254 BFGS: 592 17:57:14 -58.421601 0.215431 BFGS: 593 17:57:14 -58.421855 0.232460 BFGS: 594 17:57:15 -58.422136 0.243520 BFGS: 595 17:57:15 -58.422437 0.249901 BFGS: 596 17:57:16 -58.422754 0.252446 BFGS: 597 17:57:16 -58.423081 0.251738 BFGS: 598 17:57:17 -58.423414 0.248215 BFGS: 599 17:57:17 -58.423749 0.242219 BFGS: 600 17:57:18 -58.424080 0.234029 BFGS: 601 17:57:19 -58.424405 0.223883 BFGS: 602 17:57:19 -58.424719 0.211992 BFGS: 603 17:57:20 -58.425019 0.198552 BFGS: 604 17:57:20 -58.425298 0.183950 BFGS: 605 17:57:20 -58.425554 0.168454 BFGS: 606 17:57:21 -58.425785 0.152232 BFGS: 607 17:57:21 -58.425993 0.135450 BFGS: 608 17:57:21 -58.426176 0.118278 BFGS: 609 17:57:22 -58.426333 0.100819 BFGS: 610 17:57:23 -58.426455 0.079381 BFGS: 611 17:57:23 -58.426563 0.060994 BFGS: 612 17:57:23 -58.426644 0.042911 BFGS: 613 17:57:24 -58.426711 0.029075 BFGS: 614 17:57:24 -58.426766 0.031567 BFGS: 615 17:57:24 -58.426827 0.057991 BFGS: 616 17:57:25 -58.426896 0.045909 BFGS: 617 17:57:25 -58.427034 0.111121 BFGS: 618 17:57:25 -58.427186 0.092868 BFGS: 619 17:57:26 -58.427414 0.107491 BFGS: 620 17:57:26 -58.427681 0.107578 BFGS: 621 17:57:26 -58.427939 0.103024 BFGS: 622 17:57:27 -58.428230 0.106815 BFGS: 623 17:57:27 -58.428499 0.098077 BFGS: 624 17:57:27 -58.428805 0.102262 BFGS: 625 17:57:28 -58.429052 0.083580 BFGS: 626 17:57:28 -58.429365 0.087761 BFGS: 627 17:57:29 -58.429556 0.058824 BFGS: 628 17:57:30 -58.429686 0.021775 BFGS: 629 17:57:30 -58.429694 0.016819 BFGS: 630 17:57:30 -58.429695 0.009826 BFGS: 631 17:57:31 -58.429690 0.004275 BFGS: 632 17:57:31 -58.429689 0.002609 BFGS: 633 17:57:32 -58.429690 0.001063 BFGS: 634 17:57:32 -58.429690 0.000345 BFGS: 635 17:57:32 -58.429690 0.000115 BFGS: 636 17:57:33 -58.429690 0.000103 BFGS: 637 17:57:33 -58.429690 0.000040 BFGS: 638 17:57:34 -58.429690 0.000019 BFGS: 639 17:57:34 -58.429690 0.000010 BFGS: 640 17:57:35 -58.429690 0.000006 BFGS: 641 17:57:35 -58.429690 0.000003 BFGS: 642 17:57:36 -58.429690 0.000001 BFGS: 643 17:57:36 -58.429690 0.000000 BFGS: 644 17:57:36 -58.429690 0.000000 BFGS: 645 17:57:37 -58.429690 0.000000 BFGS: 646 17:57:37 -58.429690 0.000000 BFGS: 647 17:57:38 -58.429690 0.000000 BFGS: 648 17:57:38 -58.429690 0.000000 Minimization converged after 648 steps. Maximum force component: 6.586073937275642e-09 eV/Angstrom Maximum stress component: 2.0265731989752574e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.18121922 0.27075677 0.1885008 ] [0.81878078 0.77075677 0.8114992 ] [0.2279483 0.9922064 0.50131276] [0.7720517 0.4922064 0.49868724] [0.47052842 0.26355304 0.5013856 ] [0.52947158 0.76355304 0.4986144 ] [0.10887331 0.3284399 0.53555123] [0.89112669 0.8284399 0.46444877] [0.2401367 0.56225406 0.17665601] [0.7598633 0.06225406 0.82334399] [0.88825537 0.19311052 0.16980315] [0.11174463 0.69311052 0.83019685] [0.37899669 0.08932321 0.10762302] [0.62100331 0.58932321 0.89237698] [0.25139733 0.2070561 0.44563294] [0.74860267 0.7070561 0.55436706]] cellpar = Cell([[3.9534118894561683, 3.4924115715881905e-17, 0.29077459760987195], [-2.4740206784670547e-17, 4.045916160835235, 9.729368306752226e-17], [-0.656539600299798, 5.365381388159974e-17, 6.458377686564206]]) forces = [[-8.94322633e-10 -6.23197781e-10 -1.45918239e-09] [ 8.94322633e-10 -6.23197781e-10 1.45918239e-09] [ 6.51064147e-10 -5.04137558e-09 -3.14156886e-10] [-6.51064147e-10 -5.04137558e-09 3.14156886e-10] [ 7.45591485e-10 -1.86936575e-10 5.49529044e-11] [-7.45591485e-10 -1.86936575e-10 -5.49529044e-11] [-5.68948209e-09 6.58607394e-09 3.10770531e-09] [ 5.68948209e-09 6.58607394e-09 -3.10770531e-09] [ 1.26332497e-09 2.95290014e-09 -1.38279855e-09] [-1.26332497e-09 2.95290014e-09 1.38279855e-09] [-1.95829330e-09 -1.25794674e-09 -8.09674350e-10] [ 1.95829330e-09 -1.25794674e-09 8.09674350e-10] [ 8.67110962e-10 -5.82316786e-10 -8.06033880e-10] [-8.67110962e-10 -5.82316786e-10 8.06033880e-10] [ 5.02719052e-09 -1.84720568e-09 1.05156109e-10] [-5.02719052e-09 -1.84720568e-09 -1.05156109e-10]] stress = [-1.41258323e-10 -2.02657320e-10 -1.28616253e-10 4.56421323e-26 3.63265011e-11 -1.23983032e-26] energy per atom = -3.637935761233271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0