element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oP32_62_c_2c2d_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9839', '0.82812911', '0.61626523', '0.042719791', '0.67089145', '0.89901816', '0.58570615', '0.28926041', '0.4700153', '0.16554925', '0.41321023', '0.071899027', '0.40217932', '0.80379523', '0.14673496', '0.12510776', '0.29259764'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0.04271979 0.25 0.67089145] [0.89901816 0.25 0.58570615] [0.28926041 0.25 0.4700153 ] [0.07189903 0.40217932 0.80379523] [0.14673496 0.12510776 0.29259764] [0.16554925 0.25 0.41321023]] spacegroup = 62 cell = [[7.9839, 0, 0], [0, 6.6117, 0], [0, 0, 4.9202]] ========================================= Step Time Energy fmax BFGS: 0 16:18:28 -146.767285 7.231930 BFGS: 1 16:18:28 -149.987117 12.436854 BFGS: 2 16:18:28 -149.296227 11.339144 BFGS: 3 16:18:28 -148.932390 18.479669 BFGS: 4 16:18:28 -149.247143 11.114715 BFGS: 5 16:18:28 -148.466827 15.329226 BFGS: 6 16:18:28 -150.610548 7.677670 BFGS: 7 16:18:28 -150.956297 2.616738 BFGS: 8 16:18:28 -150.781902 6.708253 BFGS: 9 16:18:29 -151.076967 1.396973 BFGS: 10 16:18:29 -151.131136 0.732758 BFGS: 11 16:18:29 -151.175851 0.408545 BFGS: 12 16:18:29 -151.402793 1.990578 BFGS: 13 16:18:30 -151.624119 3.255123 BFGS: 14 16:18:30 -151.845477 4.312958 BFGS: 15 16:18:30 -152.062723 5.254092 BFGS: 16 16:18:31 -152.275297 6.117257 BFGS: 17 16:18:31 -152.494127 7.255578 BFGS: 18 16:18:31 -152.721003 8.291140 BFGS: 19 16:18:31 -152.966691 9.181551 BFGS: 20 16:18:32 -153.238169 9.913748 BFGS: 21 16:18:32 -153.540533 10.504380 BFGS: 22 16:18:32 -153.880927 10.963957 BFGS: 23 16:18:33 -154.263274 11.308931 BFGS: 24 16:18:33 -154.689451 11.560884 BFGS: 25 16:18:33 -155.159712 11.751722 BFGS: 26 16:18:33 -155.668653 11.896620 BFGS: 27 16:18:33 -156.209958 12.029048 BFGS: 28 16:18:34 -156.778050 12.166988 BFGS: 29 16:18:34 -157.328187 12.385740 BFGS: 30 16:18:34 -158.959044 12.139075 BFGS: 31 16:18:34 -160.672620 12.206325 BFGS: 32 16:18:34 -164.329711 11.995747 BFGS: 33 16:18:35 -169.144322 12.087118 BFGS: 34 16:18:35 -175.219674 14.236286 BFGS: 35 16:18:36 -182.754576 16.984588 BFGS: 36 16:18:36 -191.828123 19.667607 BFGS: 37 16:18:36 -201.688851 19.815432 BFGS: 38 16:18:36 -209.453028 13.920967 BFGS: 39 16:18:37 -213.520760 30.142528 BFGS: 40 16:18:37 -218.289406 28.877486 BFGS: 41 16:18:37 -221.822957 24.269985 BFGS: 42 16:18:37 -232.934757 21.280578 BFGS: 43 16:18:38 -241.539033 21.585428 BFGS: 44 16:18:38 -253.603756 8.978387 BFGS: 45 16:18:38 -257.090672 9.782493 BFGS: 46 16:18:39 -259.206799 12.828621 BFGS: 47 16:18:39 -261.166776 17.538234 BFGS: 48 16:18:39 -263.183659 18.947354 BFGS: 49 16:18:40 -265.812669 15.646926 BFGS: 50 16:18:40 -269.239761 12.714395 BFGS: 51 16:18:41 -271.032143 6.819121 BFGS: 52 16:18:41 -271.982432 5.958724 BFGS: 53 16:18:41 -272.600533 5.754382 BFGS: 54 16:18:42 -273.154010 6.019306 BFGS: 55 16:18:42 -273.645932 6.214147 BFGS: 56 16:18:43 -274.200272 8.541671 BFGS: 57 16:18:43 -274.989756 10.907855 BFGS: 58 16:18:43 -276.392198 13.518100 BFGS: 59 16:18:44 -279.722950 16.806836 BFGS: 60 16:18:44 -285.938979 20.050217 BFGS: 61 16:18:45 -280.853424 104.551629 BFGS: 62 16:18:45 -288.541681 21.738632 BFGS: 63 16:18:46 -290.340026 14.931995 BFGS: 64 16:18:46 -292.774440 17.419639 BFGS: 65 16:18:46 -294.213820 17.078093 BFGS: 66 16:18:47 -295.700565 16.086271 BFGS: 67 16:18:47 -297.019941 14.550629 BFGS: 68 16:18:48 -298.219000 12.545246 BFGS: 69 16:18:48 -299.273683 10.137422 BFGS: 70 16:18:48 -300.200472 10.674040 BFGS: 71 16:18:49 -301.020675 11.217628 BFGS: 72 16:18:49 -301.758450 11.208182 BFGS: 73 16:18:49 -302.431785 10.694727 BFGS: 74 16:18:50 -303.056258 9.928059 BFGS: 75 16:18:50 -303.658862 9.142910 BFGS: 76 16:18:51 -304.269404 8.478898 BFGS: 77 16:18:51 -305.192426 9.601117 BFGS: 78 16:18:51 -306.334258 7.076905 BFGS: 79 16:18:52 -306.820375 10.063930 BFGS: 80 16:18:52 -308.807480 5.163639 BFGS: 81 16:18:53 -310.969900 7.047584 BFGS: 82 16:18:53 -314.051353 11.218682 BFGS: 83 16:18:53 -318.672277 17.336762 BFGS: 84 16:18:54 -324.468071 18.327860 BFGS: 85 16:18:54 -321.557987 70.884291 BFGS: 86 16:18:55 -327.189414 7.710048 BFGS: 87 16:18:55 -327.904489 9.789292 BFGS: 88 16:18:55 -328.744830 5.911844 BFGS: 89 16:18:56 -329.212518 6.501993 BFGS: 90 16:18:56 -329.647174 7.138493 BFGS: 91 16:18:56 -330.076654 7.333199 BFGS: 92 16:18:57 -330.520615 7.183590 BFGS: 93 16:18:58 -331.001051 7.153162 BFGS: 94 16:18:58 -331.392231 6.621293 BFGS: 95 16:18:58 -332.048299 7.471101 BFGS: 96 16:18:59 -333.554309 10.071448 BFGS: 97 16:19:00 -335.721571 12.905530 BFGS: 98 16:19:00 -338.535391 15.562609 BFGS: 99 16:19:00 -341.339934 19.168147 BFGS: 100 16:19:01 -342.507745 20.498796 BFGS: 101 16:19:01 -343.236804 18.451900 BFGS: 102 16:19:02 -343.841446 14.912074 BFGS: 103 16:19:02 -344.234691 12.853558 BFGS: 104 16:19:02 -344.607910 11.428927 BFGS: 105 16:19:03 -344.967817 9.799740 BFGS: 106 16:19:04 -345.322674 8.624551 BFGS: 107 16:19:05 -345.682664 7.450498 BFGS: 108 16:19:05 -346.052832 6.562039 BFGS: 109 16:19:05 -346.437423 6.312801 BFGS: 110 16:19:06 -346.840679 6.143591 BFGS: 111 16:19:07 -347.266067 6.400372 BFGS: 112 16:19:07 -347.717330 6.670788 BFGS: 113 16:19:07 -348.198344 6.936102 BFGS: 114 16:19:08 -348.713692 7.169384 BFGS: 115 16:19:08 -349.269305 7.384770 BFGS: 116 16:19:08 -349.874012 7.827958 BFGS: 117 16:19:09 -350.446898 8.058090 BFGS: 118 16:19:09 -350.915563 7.912714 BFGS: 119 16:19:10 -351.290940 7.206055 BFGS: 120 16:19:10 -351.593460 5.547433 BFGS: 121 16:19:11 -351.775678 4.802739 BFGS: 122 16:19:12 -351.892017 3.895976 BFGS: 123 16:19:12 -351.989886 3.548590 BFGS: 124 16:19:13 -352.081066 3.413546 BFGS: 125 16:19:13 -352.164715 3.023174 BFGS: 126 16:19:13 -352.235138 2.448518 BFGS: 127 16:19:14 -352.286110 1.791865 BFGS: 128 16:19:15 -352.316470 1.149663 BFGS: 129 16:19:15 -352.332779 0.955270 BFGS: 130 16:19:15 -352.371473 0.981850 BFGS: 131 16:19:16 -352.395100 0.734862 BFGS: 132 16:19:16 -352.411676 0.616496 BFGS: 133 16:19:16 -352.423840 0.616222 BFGS: 134 16:19:17 -352.435941 0.593608 BFGS: 135 16:19:17 -352.448752 0.864737 BFGS: 136 16:19:17 -352.464843 1.011298 BFGS: 137 16:19:18 -352.481855 1.087202 BFGS: 138 16:19:18 -352.500475 1.358144 BFGS: 139 16:19:18 -352.520238 1.602433 BFGS: 140 16:19:19 -352.540885 1.803541 BFGS: 141 16:19:19 -352.562235 1.976422 BFGS: 142 16:19:19 -352.584151 2.130227 BFGS: 143 16:19:20 -352.606701 2.266730 BFGS: 144 16:19:20 -352.631051 2.394436 BFGS: 145 16:19:20 -352.655370 2.519399 BFGS: 146 16:19:21 -352.679680 2.647850 BFGS: 147 16:19:22 -352.703994 2.779999 BFGS: 148 16:19:22 -352.728283 2.928170 BFGS: 149 16:19:22 -352.752710 3.037631 BFGS: 150 16:19:23 -352.777258 3.127027 BFGS: 151 16:19:23 -352.802980 3.249613 BFGS: 152 16:19:23 -352.828708 3.368283 BFGS: 153 16:19:24 -352.854766 3.474059 BFGS: 154 16:19:24 -352.880854 3.578625 BFGS: 155 16:19:24 -352.907390 3.677668 BFGS: 156 16:19:25 -352.933775 3.773158 BFGS: 157 16:19:25 -352.960179 3.870835 BFGS: 158 16:19:26 -352.986554 3.969114 BFGS: 159 16:19:26 -353.012990 4.069132 BFGS: 160 16:19:26 -353.040318 4.165551 BFGS: 161 16:19:27 -353.068216 4.289160 BFGS: 162 16:19:27 -353.092544 4.303376 BFGS: 163 16:19:28 -353.116872 4.319879 BFGS: 164 16:19:28 -353.141174 4.335157 BFGS: 165 16:19:29 -353.165283 4.354719 BFGS: 166 16:19:29 -353.189453 4.377715 BFGS: 167 16:19:30 -353.213442 4.399368 BFGS: 168 16:19:30 -353.237219 4.427011 BFGS: 169 16:19:30 -353.260778 4.455304 BFGS: 170 16:19:31 -353.284178 4.484796 BFGS: 171 16:19:31 -353.307430 4.512748 BFGS: 172 16:19:32 -353.330365 4.544824 BFGS: 173 16:19:32 -353.352958 4.575054 BFGS: 174 16:19:33 -353.375492 4.618550 BFGS: 175 16:19:33 -353.397823 4.649001 BFGS: 176 16:19:33 -353.419574 4.672287 BFGS: 177 16:19:34 -353.440348 4.690621 BFGS: 178 16:19:34 -353.459781 4.705583 BFGS: 179 16:19:34 -353.477955 4.729938 BFGS: 180 16:19:35 -353.496728 4.836537 BFGS: 181 16:19:35 -353.515698 4.973892 BFGS: 182 16:19:36 -353.534056 5.104697 BFGS: 183 16:19:36 -353.552491 5.242976 BFGS: 184 16:19:37 -353.570660 5.375157 BFGS: 185 16:19:37 -353.588836 5.507588 BFGS: 186 16:19:38 -353.607089 5.636059 BFGS: 187 16:19:38 -353.625508 5.762079 BFGS: 188 16:19:39 -353.643361 5.880264 BFGS: 189 16:19:39 -353.664736 6.031985 BFGS: 190 16:19:40 -353.686323 6.174389 BFGS: 191 16:19:40 -353.708801 6.293733 BFGS: 192 16:19:41 -353.732242 6.402799 BFGS: 193 16:19:41 -353.756858 6.505908 BFGS: 194 16:19:42 -353.783458 6.616687 BFGS: 195 16:19:42 -353.816505 6.734319 BFGS: 196 16:19:43 -353.858582 6.812056 BFGS: 197 16:19:43 -353.902916 6.888420 BFGS: 198 16:19:44 -353.948261 6.979039 BFGS: 199 16:19:45 -353.996313 7.326002 BFGS: 200 16:19:45 -354.043638 7.730621 BFGS: 201 16:19:45 -354.091133 8.182914 BFGS: 202 16:19:46 -354.136705 8.796330 BFGS: 203 16:19:46 -354.184989 9.412144 BFGS: 204 16:19:47 -354.197714 6.661965 BFGS: 205 16:19:47 -354.252061 7.077790 BFGS: 206 16:19:47 -354.303325 7.501203 BFGS: 207 16:19:48 -354.352805 7.946370 BFGS: 208 16:19:48 -354.400700 8.400734 BFGS: 209 16:19:49 -354.447192 8.854926 BFGS: 210 16:19:49 -354.492519 9.299244 BFGS: 211 16:19:50 -354.536944 9.726685 BFGS: 212 16:19:50 -354.580724 10.132023 BFGS: 213 16:19:50 -354.624124 10.509958 BFGS: 214 16:19:51 -354.667162 10.857589 BFGS: 215 16:19:51 -354.710369 11.180108 BFGS: 216 16:19:52 -354.753982 11.469689 BFGS: 217 16:19:52 -354.796707 11.705305 BFGS: 218 16:19:52 -354.840435 11.932227 BFGS: 219 16:19:53 -354.884516 12.127198 BFGS: 220 16:19:54 -354.928951 12.287612 BFGS: 221 16:19:54 -354.973753 12.413681 BFGS: 222 16:19:55 -355.018921 12.505458 BFGS: 223 16:19:55 -355.064439 12.563178 BFGS: 224 16:19:56 -355.110274 12.587154 BFGS: 225 16:19:56 -355.156601 12.573884 BFGS: 226 16:19:57 -355.202014 12.520355 BFGS: 227 16:19:57 -355.248268 12.451629 BFGS: 228 16:19:57 -355.294684 12.353030 BFGS: 229 16:19:58 -355.341116 12.223740 BFGS: 230 16:19:58 -355.387473 12.065029 BFGS: 231 16:19:59 -355.433670 11.878198 BFGS: 232 16:19:59 -355.480466 11.673828 BFGS: 233 16:20:00 -355.522690 11.399112 BFGS: 234 16:20:00 -355.566397 11.157215 BFGS: 235 16:20:00 -355.610153 10.908396 BFGS: 236 16:20:01 -355.653810 10.643238 BFGS: 237 16:20:01 -355.696328 10.367011 BFGS: 238 16:20:02 -355.736296 10.054359 BFGS: 239 16:20:02 -355.776830 9.764517 BFGS: 240 16:20:03 -355.816806 9.474368 BFGS: 241 16:20:03 -355.855510 9.173683 BFGS: 242 16:20:04 -355.892424 8.862220 BFGS: 243 16:20:04 -355.929781 8.568564 BFGS: 244 16:20:05 -355.967202 8.287411 BFGS: 245 16:20:05 -356.003509 8.006690 BFGS: 246 16:20:05 -356.039987 7.746205 BFGS: 247 16:20:05 -356.074758 7.455954 BFGS: 248 16:20:06 -356.108739 7.181152 BFGS: 249 16:20:06 -356.143112 6.926420 BFGS: 250 16:20:07 -356.177442 6.680917 BFGS: 251 16:20:07 -356.211601 6.441641 BFGS: 252 16:20:07 -356.245552 6.208463 BFGS: 253 16:20:08 -356.279290 5.981867 BFGS: 254 16:20:08 -356.312822 5.762463 BFGS: 255 16:20:08 -356.346720 5.562894 BFGS: 256 16:20:09 -356.378945 5.350507 BFGS: 257 16:20:09 -356.411974 5.164067 BFGS: 258 16:20:09 -356.446261 5.102612 BFGS: 259 16:20:10 -356.481449 5.195637 BFGS: 260 16:20:10 -356.516642 5.290906 BFGS: 261 16:20:11 -356.553191 5.402798 BFGS: 262 16:20:11 -356.591052 5.524046 BFGS: 263 16:20:11 -356.630170 5.651771 BFGS: 264 16:20:11 -356.670467 5.783262 BFGS: 265 16:20:11 -356.711923 5.916470 BFGS: 266 16:20:12 -356.754091 6.047948 BFGS: 267 16:20:12 -356.797164 6.179707 BFGS: 268 16:20:13 -356.841039 6.309708 BFGS: 269 16:20:13 -356.885619 6.437431 BFGS: 270 16:20:13 -356.930814 6.562413 BFGS: 271 16:20:13 -356.976675 6.684406 BFGS: 272 16:20:14 -357.022417 6.798089 BFGS: 273 16:20:15 -357.068676 6.917491 BFGS: 274 16:20:15 -357.115052 7.027996 BFGS: 275 16:20:15 -357.161680 7.135993 BFGS: 276 16:20:16 -357.208504 7.241484 BFGS: 277 16:20:16 -357.255468 7.344473 BFGS: 278 16:20:16 -357.302525 7.445021 BFGS: 279 16:20:17 -357.349627 7.543197 BFGS: 280 16:20:17 -357.396729 7.639069 BFGS: 281 16:20:17 -357.443790 7.732698 BFGS: 282 16:20:18 -357.490768 7.824131 BFGS: 283 16:20:18 -357.537620 7.913401 BFGS: 284 16:20:19 -357.584545 8.000514 BFGS: 285 16:20:19 -357.631558 8.089129 BFGS: 286 16:20:20 -357.678350 8.173271 BFGS: 287 16:20:20 -357.725791 8.260274 BFGS: 288 16:20:20 -357.773018 8.347619 BFGS: 289 16:20:21 -357.820044 8.431355 BFGS: 290 16:20:21 -357.868329 8.522088 BFGS: 291 16:20:21 -357.917275 8.608848 BFGS: 292 16:20:21 -357.966016 8.694765 BFGS: 293 16:20:22 -358.014717 8.777594 BFGS: 294 16:20:22 -358.065145 8.854875 BFGS: 295 16:20:22 -358.115976 8.934217 BFGS: 296 16:20:22 -358.166651 9.012533 BFGS: 297 16:20:23 -358.217214 9.088771 BFGS: 298 16:20:23 -358.268612 9.163437 BFGS: 299 16:20:23 -358.319863 9.229829 BFGS: 300 16:20:23 -358.371681 9.294130 BFGS: 301 16:20:24 -358.425041 9.365075 BFGS: 302 16:20:24 -358.478420 9.436744 BFGS: 303 16:20:24 -358.531838 9.507843 BFGS: 304 16:20:25 -358.585398 9.577649 BFGS: 305 16:20:26 -358.639931 9.646791 BFGS: 306 16:20:26 -358.694615 9.716436 BFGS: 307 16:20:26 -358.750060 9.784861 BFGS: 308 16:20:27 -358.807723 9.850645 BFGS: 309 16:20:27 -358.867685 9.924142 BFGS: 310 16:20:27 -358.928834 9.993379 BFGS: 311 16:20:28 -358.993492 10.070355 BFGS: 312 16:20:28 -359.060610 10.155369 BFGS: 313 16:20:28 -359.130607 10.236809 BFGS: 314 16:20:29 -359.201525 10.317937 BFGS: 315 16:20:29 -359.273628 10.397902 BFGS: 316 16:20:29 -359.347528 10.477134 BFGS: 317 16:20:30 -359.423177 10.559439 BFGS: 318 16:20:30 -359.499924 10.638214 BFGS: 319 16:20:31 -359.577811 10.715557 BFGS: 320 16:20:31 -359.656843 10.791202 BFGS: 321 16:20:32 -359.737035 10.865279 BFGS: 322 16:20:32 -359.818405 10.937890 BFGS: 323 16:20:32 -359.900976 11.009145 BFGS: 324 16:20:33 -359.984798 11.097382 BFGS: 325 16:20:33 -360.070713 11.166310 BFGS: 326 16:20:34 -360.158626 11.234277 BFGS: 327 16:20:34 -360.248322 11.307639 BFGS: 328 16:20:34 -360.340352 11.380775 BFGS: 329 16:20:35 -360.434350 11.459887 BFGS: 330 16:20:35 -360.530253 11.535655 BFGS: 331 16:20:36 -360.628300 11.606084 BFGS: 332 16:20:36 -360.728405 11.669682 BFGS: 333 16:20:36 -360.830086 11.731396 BFGS: 334 16:20:37 -360.933486 11.793735 BFGS: 335 16:20:37 -361.038753 11.856348 BFGS: 336 16:20:38 -361.146327 11.919503 BFGS: 337 16:20:38 -361.255969 11.984079 BFGS: 338 16:20:39 -361.368169 12.038515 BFGS: 339 16:20:39 -361.484286 12.110434 BFGS: 340 16:20:39 -361.603171 12.184932 BFGS: 341 16:20:39 -361.724747 12.257451 BFGS: 342 16:20:40 -361.849118 12.328845 BFGS: 343 16:20:40 -361.976856 12.400705 BFGS: 344 16:20:41 -362.107825 12.475883 BFGS: 345 16:20:41 -362.241957 12.549788 BFGS: 346 16:20:41 -362.379348 12.623095 BFGS: 347 16:20:42 -362.520088 12.695943 BFGS: 348 16:20:42 -362.664643 12.768536 BFGS: 349 16:20:43 -362.813624 12.841557 BFGS: 350 16:20:43 -362.967482 12.921264 BFGS: 351 16:20:43 -363.126183 12.998404 BFGS: 352 16:20:44 -363.289560 13.079525 BFGS: 353 16:20:44 -363.457522 13.160162 BFGS: 354 16:20:45 -363.630251 13.241095 BFGS: 355 16:20:45 -363.809192 13.323545 BFGS: 356 16:20:45 -363.994083 13.407129 BFGS: 357 16:20:46 -364.184926 13.494559 BFGS: 358 16:20:46 -364.381619 13.582773 BFGS: 359 16:20:47 -364.584498 13.672410 BFGS: 360 16:20:48 -364.793744 13.762899 BFGS: 361 16:20:48 -365.009644 13.854787 BFGS: 362 16:20:49 -365.232508 13.948370 BFGS: 363 16:20:49 -365.462753 14.048884 BFGS: 364 16:20:49 -365.701091 14.146072 BFGS: 365 16:20:50 -365.947782 14.247876 BFGS: 366 16:20:50 -366.202384 14.348237 BFGS: 367 16:20:51 -366.465932 14.452573 BFGS: 368 16:20:52 -366.738903 14.560302 BFGS: 369 16:20:52 -367.021906 14.671826 BFGS: 370 16:20:52 -367.315575 14.787423 BFGS: 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12.024474 BFGS: 808 16:24:16 -1021.757975 12.333534 BFGS: 809 16:24:16 -1022.250203 12.656562 BFGS: 810 16:24:17 -1022.759190 12.937735 BFGS: 811 16:24:17 -1023.278870 13.242305 BFGS: 812 16:24:18 -1023.813900 13.535990 BFGS: 813 16:24:18 -1024.351458 13.825479 BFGS: 814 16:24:18 -1024.908446 14.081126 BFGS: 815 16:24:19 -1025.420532 14.493865 BFGS: 816 16:24:20 -1025.950635 14.847587 BFGS: 817 16:24:20 -1026.467323 15.123869 BFGS: 818 16:24:20 -1027.117658 15.393738 BFGS: 819 16:24:21 -1027.688939 15.638491 BFGS: 820 16:24:21 -1028.242200 15.927386 BFGS: 821 16:24:22 -1028.776278 16.244896 BFGS: 822 16:24:22 -1029.292302 16.613585 BFGS: 823 16:24:23 -1029.790832 17.003426 BFGS: 824 16:24:23 -1030.268693 17.446487 BFGS: 825 16:24:24 -1030.726394 17.890486 BFGS: 826 16:24:24 -1031.157754 18.400351 BFGS: 827 16:24:24 -1031.564899 18.927031 BFGS: 828 16:24:25 -1031.942516 19.506549 BFGS: 829 16:24:25 -1032.291097 20.107660 BFGS: 830 16:24:26 -1032.606905 20.765535 BFGS: 831 16:24:26 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-1055.109560 16.437264 BFGS: 927 16:25:10 -1055.434716 16.331685 BFGS: 928 16:25:10 -1055.755963 16.181103 BFGS: 929 16:25:11 -1056.070206 16.045670 BFGS: 930 16:25:11 -1056.377734 15.926365 BFGS: 931 16:25:11 -1056.682062 15.685558 BFGS: 932 16:25:12 -1056.978628 15.549776 BFGS: 933 16:25:12 -1057.272480 15.293311 BFGS: 934 16:25:13 -1057.558907 15.593835 BFGS: 935 16:25:13 -1057.839962 15.993730 BFGS: 936 16:25:14 -1058.116930 16.324597 BFGS: 937 16:25:14 -1058.390601 16.663733 BFGS: 938 16:25:14 -1058.661360 16.926972 BFGS: 939 16:25:15 -1058.930566 17.151151 BFGS: 940 16:25:15 -1059.203134 16.949478 BFGS: 941 16:25:16 -1059.474626 16.645660 BFGS: 942 16:25:16 -1059.751784 16.299732 BFGS: 943 16:25:16 -1060.052248 15.875980 BFGS: 944 16:25:17 -1060.389410 15.350948 BFGS: 945 16:25:17 -1060.779649 14.725241 BFGS: 946 16:25:18 -1061.233887 13.985767 BFGS: 947 16:25:18 -1061.774699 13.454054 BFGS: 948 16:25:19 -1062.405415 14.070536 BFGS: 949 16:25:19 -1063.146042 15.644888 BFGS: 950 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20.717832 BFGS: 998 16:25:41 -1111.020157 20.094278 BFGS: 999 16:25:41 -1111.129913 20.195350 BFGS: 1000 16:25:42 -1111.224262 19.283230 BFGS: 1001 16:25:42 -1111.316508 19.479589 BFGS: 1002 16:25:42 -1111.382843 19.422683 BFGS: 1003 16:25:43 -1111.436430 19.336457 BFGS: 1004 16:25:43 -1111.488439 19.093328 BFGS: 1005 16:25:43 -1111.525864 18.880212 BFGS: 1006 16:25:44 -1111.545360 18.820739 BFGS: 1007 16:25:44 -1111.555066 18.803810 BFGS: 1008 16:25:45 -1111.559565 18.794502 BFGS: 1009 16:25:45 -1111.562042 18.778353 BFGS: 1010 16:25:46 -1111.563467 18.719754 BFGS: 1011 16:25:46 -1111.564974 18.610597 BFGS: 1012 16:25:47 -1111.565806 18.492168 BFGS: 1013 16:25:47 -1111.566502 18.382189 BFGS: 1014 16:25:48 -1111.566796 18.320331 BFGS: 1015 16:25:48 -1111.566973 18.264428 BFGS: 1016 16:25:49 -1111.567001 18.258805 BFGS: 1017 16:25:49 -1111.567036 18.246557 BFGS: 1018 16:25:50 -1111.567053 18.245984 BFGS: 1019 16:25:50 -1111.567118 18.246438 BFGS: 1020 16:25:51 -1111.567271 18.244927 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16:26:02 -1114.839243 12.984243 BFGS: 1045 16:26:02 -1115.306176 12.098214 BFGS: 1046 16:26:03 -1115.891681 9.319962 BFGS: 1047 16:26:03 -1116.564636 7.575541 BFGS: 1048 16:26:04 -1117.161812 9.780805 BFGS: 1049 16:26:04 -1117.270944 11.771654 BFGS: 1050 16:26:05 -1117.312690 13.033333 BFGS: 1051 16:26:05 -1117.340614 13.812471 BFGS: 1052 16:26:05 -1117.384705 14.686151 BFGS: 1053 16:26:06 -1117.509348 15.490847 BFGS: 1054 16:26:06 -1117.831372 15.570662 BFGS: 1055 16:26:07 -1118.442864 15.714524 BFGS: 1056 16:26:07 -1119.371525 15.829445 BFGS: 1057 16:26:08 -1120.712577 15.707836 BFGS: 1058 16:26:08 -1122.349383 15.663601 BFGS: 1059 16:26:09 -1124.512631 19.202079 BFGS: 1060 16:26:09 -1126.579391 28.816484 BFGS: 1061 16:26:10 -1127.425438 52.992549 BFGS: 1062 16:26:10 -1128.691643 43.685532 BFGS: 1063 16:26:10 -1130.059715 39.673222 BFGS: 1064 16:26:11 -1131.674434 36.355445 BFGS: 1065 16:26:11 -1133.426001 33.300089 BFGS: 1066 16:26:12 -1135.265245 30.260123 BFGS: 1067 16:26:12 -1137.157233 27.172560 BFGS: 1068 16:26:13 -1139.092382 24.012280 BFGS: 1069 16:26:13 -1141.030608 20.912808 BFGS: 1070 16:26:13 -1142.981320 18.004774 BFGS: 1071 16:26:14 -1144.887619 15.793432 BFGS: 1072 16:26:14 -1146.719265 15.014532 BFGS: 1073 16:26:15 -1148.463320 16.350246 BFGS: 1074 16:26:15 -1150.075291 19.858180 BFGS: 1075 16:26:16 -1151.524397 25.025225 BFGS: 1076 16:26:16 -1152.788432 31.280401 BFGS: 1077 16:26:17 -1153.879908 38.092070 BFGS: 1078 16:26:17 -1154.887201 44.578973 BFGS: 1079 16:26:18 -1155.974031 47.375172 BFGS: 1080 16:26:18 -1157.352355 44.078327 BFGS: 1081 16:26:18 -1159.184132 31.613928 BFGS: 1082 16:26:19 -1160.852810 22.093191 BFGS: 1083 16:26:19 -1161.284505 22.707396 BFGS: 1084 16:26:20 -1161.788721 18.608439 BFGS: 1085 16:26:20 -1161.970474 16.006356 BFGS: 1086 16:26:21 -1162.106462 12.231756 BFGS: 1087 16:26:21 -1162.195943 10.562118 BFGS: 1088 16:26:22 -1162.213190 10.709903 BFGS: 1089 16:26:22 -1162.221832 11.238250 BFGS: 1090 16:26:22 -1162.227744 11.687744 BFGS: 1091 16:26:23 -1162.229884 11.761931 BFGS: 1092 16:26:23 -1162.231363 11.774572 BFGS: 1093 16:26:24 -1162.231501 11.747198 BFGS: 1094 16:26:24 -1162.231695 11.698840 BFGS: 1095 16:26:25 -1162.231842 11.686661 BFGS: 1096 16:26:25 -1162.232230 11.680253 BFGS: 1097 16:26:26 -1162.232994 11.687774 BFGS: 1098 16:26:26 -1162.235016 11.707417 BFGS: 1099 16:26:26 -1162.240080 11.737666 BFGS: 1100 16:26:27 -1162.253300 11.758193 BFGS: 1101 16:26:27 -1162.287147 11.708550 BFGS: 1102 16:26:28 -1162.371470 11.378100 BFGS: 1103 16:26:28 -1162.560664 10.377162 BFGS: 1104 16:26:29 -1162.913990 7.903864 BFGS: 1105 16:26:30 -1163.316950 7.495213 BFGS: 1106 16:26:30 -1163.580434 5.506370 BFGS: 1107 16:26:30 -1163.647368 3.089826 BFGS: 1108 16:26:31 -1163.650114 2.802501 BFGS: 1109 16:26:31 -1163.650502 2.794656 BFGS: 1110 16:26:32 -1163.650678 2.796811 BFGS: 1111 16:26:32 -1163.650750 2.792980 BFGS: 1112 16:26:33 -1163.650778 2.795925 BFGS: 1113 16:26:33 -1163.650788 2.793830 BFGS: 1114 16:26:34 -1163.650792 2.795156 BFGS: 1115 16:26:34 -1163.650793 2.793729 BFGS: 1116 16:26:34 -1163.650796 2.788786 BFGS: 1117 16:26:35 -1163.650807 2.780250 BFGS: 1118 16:26:35 -1163.650834 2.767781 BFGS: 1119 16:26:36 -1163.650907 2.749367 BFGS: 1120 16:26:36 -1163.651095 2.725307 BFGS: 1121 16:26:37 -1163.651590 2.770758 BFGS: 1122 16:26:38 -1163.652884 2.861135 BFGS: 1123 16:26:38 -1163.656277 3.007387 BFGS: 1124 16:26:39 -1163.665179 3.251596 BFGS: 1125 16:26:39 -1163.687084 4.167750 BFGS: 1126 16:26:40 -1163.746591 6.158837 BFGS: 1127 16:26:40 -1163.872672 8.757530 BFGS: 1128 16:26:41 -1164.012790 10.142886 BFGS: 1129 16:26:41 -1164.167168 10.782561 BFGS: 1130 16:26:42 -1164.328843 10.902996 BFGS: 1131 16:26:42 -1164.495149 10.681811 BFGS: 1132 16:26:42 -1164.660184 10.156667 BFGS: 1133 16:26:43 -1164.818596 9.400992 BFGS: 1134 16:26:43 -1164.965340 8.484884 BFGS: 1135 16:26:44 -1165.096794 7.401651 BFGS: 1136 16:26:45 -1165.210107 6.210682 BFGS: 1137 16:26:45 -1165.302564 4.925762 BFGS: 1138 16:26:46 -1165.372284 3.561267 BFGS: 1139 16:26:46 -1165.417445 2.124286 BFGS: 1140 16:26:47 -1165.436538 0.919055 BFGS: 1141 16:26:47 -1165.437176 0.965687 BFGS: 1142 16:26:48 -1165.437291 0.971794 BFGS: 1143 16:26:48 -1165.437513 0.978048 BFGS: 1144 16:26:49 -1165.437620 0.973367 BFGS: 1145 16:26:49 -1165.437862 0.960065 BFGS: 1146 16:26:49 -1165.438253 0.935253 BFGS: 1147 16:26:50 -1165.438906 0.913890 BFGS: 1148 16:26:50 -1165.442477 0.840273 BFGS: 1149 16:26:51 -1165.449941 0.992607 BFGS: 1150 16:26:51 -1165.471652 1.437876 BFGS: 1151 16:26:51 -1165.512663 1.923149 BFGS: 1152 16:26:52 -1165.576506 2.383279 BFGS: 1153 16:26:52 -1165.663924 2.817527 BFGS: 1154 16:26:53 -1165.771813 3.231297 BFGS: 1155 16:26:53 -1165.894524 3.626582 BFGS: 1156 16:26:54 -1166.024274 4.006584 BFGS: 1157 16:26:54 -1166.137946 3.761989 BFGS: 1158 16:26:55 -1166.238516 3.740471 BFGS: 1159 16:26:55 -1166.522304 2.777997 BFGS: 1160 16:26:55 -1166.679430 8.029083 BFGS: 1161 16:26:56 -1167.491657 3.370240 BFGS: 1162 16:26:57 -1168.186210 1.152708 BFGS: 1163 16:26:57 -1168.859495 2.827055 BFGS: 1164 16:26:58 -1169.541002 4.773210 BFGS: 1165 16:26:58 -1170.234139 6.561126 BFGS: 1166 16:26:59 -1170.933979 8.211872 BFGS: 1167 16:27:00 -1171.634547 9.798076 BFGS: 1168 16:27:00 -1172.328578 11.360991 BFGS: 1169 16:27:01 -1173.007913 12.929787 BFGS: 1170 16:27:02 -1173.661265 14.508099 BFGS: 1171 16:27:02 -1174.280976 16.126842 BFGS: 1172 16:27:03 -1174.857197 17.712513 BFGS: 1173 16:27:03 -1175.384274 19.179773 BFGS: 1174 16:27:04 -1175.865726 20.390382 BFGS: 1175 16:27:04 -1176.310218 21.093825 BFGS: 1176 16:27:05 -1176.739642 21.033322 BFGS: 1177 16:27:06 -1177.153950 19.870962 BFGS: 1178 16:27:06 -1177.534708 17.939489 BFGS: 1179 16:27:07 -1177.890390 15.719975 BFGS: 1180 16:27:07 -1178.213075 13.617007 BFGS: 1181 16:27:08 -1178.507082 11.721149 BFGS: 1182 16:27:08 -1178.773469 10.026327 BFGS: 1183 16:27:08 -1179.010373 8.552411 BFGS: 1184 16:27:09 -1179.223250 7.238039 BFGS: 1185 16:27:10 -1179.411093 6.092439 BFGS: 1186 16:27:10 -1179.575107 5.102361 BFGS: 1187 16:27:11 -1179.718022 4.278160 BFGS: 1188 16:27:11 -1179.840314 3.638088 BFGS: 1189 16:27:12 -1179.943211 3.020795 BFGS: 1190 16:27:12 -1180.026983 2.420953 BFGS: 1191 16:27:12 -1180.091541 1.847600 BFGS: 1192 16:27:13 -1180.138998 1.273604 BFGS: 1193 16:27:13 -1180.168662 0.709355 BFGS: 1194 16:27:14 -1180.181450 0.134652 BFGS: 1195 16:27:14 -1180.181971 0.012391 BFGS: 1196 16:27:15 -1180.181973 0.008114 BFGS: 1197 16:27:15 -1180.181974 0.007501 BFGS: 1198 16:27:15 -1180.181974 0.002332 BFGS: 1199 16:27:16 -1180.181974 0.000555 BFGS: 1200 16:27:16 -1180.181974 0.000101 BFGS: 1201 16:27:16 -1180.181974 0.000040 BFGS: 1202 16:27:17 -1180.181974 0.000005 BFGS: 1203 16:27:17 -1180.181974 0.000002 BFGS: 1204 16:27:18 -1180.181974 0.000001 BFGS: 1205 16:27:18 -1180.181974 0.000000 BFGS: 1206 16:27:19 -1180.181974 0.000000 BFGS: 1207 16:27:19 -1180.181974 0.000000 BFGS: 1208 16:27:19 -1180.181974 0.000000 Minimization converged after 1208 steps. Maximum force component: 5.2649943712737554e-09 eV/Angstrom Maximum stress component: 5.44000603514702e-10 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 = [[0.06221723 0.25 0.74998469] [0.43778277 0.75 0.24998469] [0.93778277 0.75 0.25001531] [0.56221723 0.25 0.75001531] [0.84776852 0.25 0.43555325] [0.65223148 0.75 0.93555325] [0.15223148 0.75 0.56444675] [0.34776852 0.25 0.06444675] [0.31059433 0.25 0.72761435] [0.18940567 0.75 0.22761435] [0.68940567 0.75 0.27238565] [0.81059433 0.25 0.77238565] [0.12856215 0.5857793 0.2243513 ] [0.37143785 0.4142207 0.7243513 ] [0.87143785 0.0857793 0.7756487 ] [0.62856215 0.9142207 0.2756487 ] [0.87143785 0.4142207 0.7756487 ] [0.62856215 0.5857793 0.2756487 ] [0.12856215 0.9142207 0.2243513 ] [0.37143785 0.0857793 0.7243513 ] [0.17286251 0.92035548 0.89530081] [0.32713749 0.07964452 0.39530081] [0.82713749 0.42035548 0.10469919] [0.67286251 0.57964452 0.60469919] [0.82713749 0.07964452 0.10469919] [0.67286251 0.92035548 0.60469919] [0.17286251 0.57964452 0.89530081] [0.32713749 0.42035548 0.39530081] [0.21324383 0.25 0.39624103] [0.28675617 0.75 0.89624103] [0.78675617 0.75 0.60375897] [0.71324383 0.25 0.10375897]] cellpar = Cell([[8.70186249327611, -3.2419473618752917e-34, 0.0], [-3.740346755848203e-35, 1.804946510069028, 0.0], [0.0, 0.0, 1.5041085055094994]]) forces = [[ 5.26499437e-09 -4.55632556e-29 4.11861550e-10] [-5.26499437e-09 3.41724417e-29 4.11861550e-10] [-5.26499437e-09 4.55632556e-29 -4.11861550e-10] [ 5.26499437e-09 -4.55632556e-29 -4.11861550e-10] [ 1.45400597e-09 -9.11265112e-29 4.71482852e-09] [-1.45400597e-09 -6.83448834e-29 4.71482852e-09] [-1.45400597e-09 -4.55632556e-29 -4.71482852e-09] [ 1.45400597e-09 -1.82253022e-28 -4.71482852e-09] [-8.53505683e-10 3.17980260e-44 -1.35630003e-09] [ 8.53505683e-10 -1.82253022e-28 -1.35630003e-09] [ 8.53505683e-10 1.82253022e-28 1.35630003e-09] [-8.53505683e-10 1.82253022e-28 1.35630003e-09] [-6.73695390e-10 1.41132535e-09 8.39662452e-10] [ 6.73695390e-10 -1.41132535e-09 8.39662452e-10] [ 6.73695390e-10 1.41132535e-09 -8.39662452e-10] [-6.73695390e-10 -1.41132535e-09 -8.39662452e-10] [ 6.73695390e-10 -1.41132535e-09 -8.39662452e-10] [-6.73695390e-10 1.41132535e-09 -8.39662452e-10] [-6.73695390e-10 -1.41132535e-09 8.39662452e-10] [ 6.73695390e-10 1.41132535e-09 8.39662452e-10] [-1.06303291e-10 9.09359393e-11 1.04159971e-09] [ 1.06303291e-10 -9.09359393e-11 1.04159971e-09] [ 1.06303291e-10 9.09359393e-11 -1.04159971e-09] [-1.06303291e-10 -9.09359393e-11 -1.04159971e-09] [ 1.06303291e-10 -9.09359393e-11 -1.04159971e-09] [-1.06303291e-10 9.09359393e-11 -1.04159971e-09] [-1.06303291e-10 -9.09359393e-11 1.04159971e-09] [ 1.06303291e-10 9.09359393e-11 1.04159971e-09] [ 1.06838316e-09 1.09351813e-27 1.97541880e-09] [-1.06838316e-09 -3.64506045e-28 1.97541880e-09] [-1.06838316e-09 -3.64506045e-28 -1.97541880e-09] [ 1.06838316e-09 3.64506045e-28 -1.97541880e-09]] stress = [ 5.37790331e-10 -2.15783210e-10 5.44000604e-10 0.00000000e+00 0.00000000e+00 1.13368824e-44] energy per atom = -36.88068667993467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0