element(s): ['B', 'H'] AFLOW prototype label: AB3_mP16_14_e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5128', '1.1812124', '0.93451357', '137.7253', '0.99965971', '0.53861598', '0.36440251', '0.10224394', '0.60781957', '0.62996639', '0.78778113', '0.62218726', '0.13267261', '0.21223419', '0.50686922', '0.41561983'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H'] representative atom coordinates = [[3.4029000e-04 5.3861598e-01 6.3525720e-01] [8.9775606e-01 6.0781957e-01 4.7227755e-01] [2.1221887e-01 6.2218726e-01 6.5510852e-01] [7.8776581e-01 5.0686922e-01 7.9661436e-01]] spacegroup = 14 cell = [[4.5607, 0, 0], [0, 7.693, 0], [1.6912286814614, 0, 5.8466052746019]] ========================================= Step Time Energy fmax BFGS: 0 11:33:31 -55.646571 12.358864 BFGS: 1 11:33:32 -60.180715 12.340659 BFGS: 2 11:33:32 -63.252802 9.640916 BFGS: 3 11:33:32 -64.902034 4.164163 BFGS: 4 11:33:32 -63.956904 16.009645 BFGS: 5 11:33:33 -64.793008 7.565728 BFGS: 6 11:33:33 -64.133705 10.184017 BFGS: 7 11:33:33 -64.816455 6.636330 BFGS: 8 11:33:33 -65.265900 1.808948 BFGS: 9 11:33:33 -65.330506 0.952781 BFGS: 10 11:33:33 -65.291405 2.288185 BFGS: 11 11:33:33 -65.347048 0.668313 BFGS: 12 11:33:33 -65.350914 0.262058 BFGS: 13 11:33:33 -65.354501 0.236875 BFGS: 14 11:33:34 -65.397423 0.791119 BFGS: 15 11:33:34 -65.439030 1.376270 BFGS: 16 11:33:34 -65.481426 1.996703 BFGS: 17 11:33:34 -65.521535 2.591347 BFGS: 18 11:33:34 -65.563063 3.050484 BFGS: 19 11:33:34 -65.620897 3.257269 BFGS: 20 11:33:34 -65.703720 3.196175 BFGS: 21 11:33:34 -65.826339 2.861961 BFGS: 22 11:33:35 -65.973562 2.980340 BFGS: 23 11:33:35 -66.152564 2.975112 BFGS: 24 11:33:35 -66.328425 3.028449 BFGS: 25 11:33:35 -66.508680 3.133034 BFGS: 26 11:33:35 -66.701232 3.282335 BFGS: 27 11:33:35 -66.906691 3.511739 BFGS: 28 11:33:35 -67.134237 3.775719 BFGS: 29 11:33:35 -67.354790 4.245785 BFGS: 30 11:33:35 -67.588952 4.750378 BFGS: 31 11:33:36 -67.834030 5.303459 BFGS: 32 11:33:36 -68.089097 5.901302 BFGS: 33 11:33:36 -68.347949 6.556524 BFGS: 34 11:33:36 -68.615491 7.262706 BFGS: 35 11:33:36 -68.915308 7.976745 BFGS: 36 11:33:36 -69.309499 8.632463 BFGS: 37 11:33:36 -69.880685 9.191694 BFGS: 38 11:33:36 -70.641794 9.623260 BFGS: 39 11:33:36 -71.766377 10.058086 BFGS: 40 11:33:36 -73.672799 10.839769 BFGS: 41 11:33:37 -76.827358 12.979490 BFGS: 42 11:33:37 -81.798194 17.945633 BFGS: 43 11:33:37 -87.670719 13.580091 BFGS: 44 11:33:37 -78.829072 117.676220 BFGS: 45 11:33:37 -89.748651 14.354723 BFGS: 46 11:33:37 -92.138066 14.839778 BFGS: 47 11:33:37 -95.171799 20.620191 BFGS: 48 11:33:37 -100.760069 21.438258 BFGS: 49 11:33:37 -105.018163 21.324418 BFGS: 50 11:33:37 -110.576744 20.578351 BFGS: 51 11:33:37 -114.910446 20.836686 BFGS: 52 11:33:37 -115.785297 33.991450 BFGS: 53 11:33:37 -117.013712 16.662222 BFGS: 54 11:33:37 -117.680225 33.427565 BFGS: 55 11:33:37 -120.696537 15.010766 BFGS: 56 11:33:37 -122.749080 20.700956 BFGS: 57 11:33:37 -124.532392 22.958562 BFGS: 58 11:33:38 -126.198313 29.513869 BFGS: 59 11:33:38 -127.902760 35.817219 BFGS: 60 11:33:38 -129.348757 35.328195 BFGS: 61 11:33:38 -130.347775 35.901057 BFGS: 62 11:33:38 -131.599038 33.231375 BFGS: 63 11:33:38 -132.548780 18.994497 BFGS: 64 11:33:38 -133.274756 18.505608 BFGS: 65 11:33:38 -133.824715 19.205758 BFGS: 66 11:33:38 -134.340056 19.172690 BFGS: 67 11:33:38 -134.826446 18.914955 BFGS: 68 11:33:38 -135.278410 18.489030 BFGS: 69 11:33:38 -135.699050 17.971626 BFGS: 70 11:33:38 -136.092762 17.408828 BFGS: 71 11:33:39 -136.464271 16.828557 BFGS: 72 11:33:39 -136.818079 16.246857 BFGS: 73 11:33:39 -137.158014 15.672406 BFGS: 74 11:33:39 -137.487127 15.109108 BFGS: 75 11:33:39 -137.807707 14.558123 BFGS: 76 11:33:39 -138.121375 14.018709 BFGS: 77 11:33:39 -138.429189 13.489133 BFGS: 78 11:33:39 -138.731824 12.963948 BFGS: 79 11:33:39 -139.029115 12.448646 BFGS: 80 11:33:39 -139.321083 11.930877 BFGS: 81 11:33:39 -139.607597 11.410912 BFGS: 82 11:33:39 -139.888025 10.882720 BFGS: 83 11:33:39 -140.161364 10.349981 BFGS: 84 11:33:39 -140.426898 9.799845 BFGS: 85 11:33:39 -140.683269 9.239016 BFGS: 86 11:33:39 -140.928703 8.640262 BFGS: 87 11:33:39 -141.163643 8.044218 BFGS: 88 11:33:40 -141.384730 7.396818 BFGS: 89 11:33:40 -141.594076 6.764253 BFGS: 90 11:33:40 -141.788941 6.089804 BFGS: 91 11:33:40 -141.970654 5.413209 BFGS: 92 11:33:40 -142.138588 4.728357 BFGS: 93 11:33:40 -142.293240 4.023844 BFGS: 94 11:33:40 -142.432766 3.354957 BFGS: 95 11:33:40 -142.555617 2.736786 BFGS: 96 11:33:40 -142.664845 2.429153 BFGS: 97 11:33:40 -142.760744 2.278971 BFGS: 98 11:33:40 -142.845452 2.113988 BFGS: 99 11:33:40 -142.919817 2.079369 BFGS: 100 11:33:40 -142.985227 2.083901 BFGS: 101 11:33:40 -143.042718 2.220006 BFGS: 102 11:33:40 -143.093607 2.410655 BFGS: 103 11:33:40 -143.139256 2.710118 BFGS: 104 11:33:40 -143.181252 3.045829 BFGS: 105 11:33:40 -143.221257 3.438721 BFGS: 106 11:33:41 -143.260873 3.834076 BFGS: 107 11:33:41 -143.300889 4.244010 BFGS: 108 11:33:41 -143.341416 4.620729 BFGS: 109 11:33:41 -143.382905 4.992054 BFGS: 110 11:33:41 -143.425541 5.322342 BFGS: 111 11:33:41 -143.469247 5.644056 BFGS: 112 11:33:41 -143.515626 5.870958 BFGS: 113 11:33:41 -143.565762 6.115527 BFGS: 114 11:33:41 -143.621010 6.245415 BFGS: 115 11:33:41 -143.681845 6.426855 BFGS: 116 11:33:41 -143.749903 6.459873 BFGS: 117 11:33:41 -143.824548 6.609707 BFGS: 118 11:33:41 -143.906520 6.518834 BFGS: 119 11:33:42 -143.994521 6.763358 BFGS: 120 11:33:42 -144.087404 5.810205 BFGS: 121 11:33:42 -144.182658 5.305644 BFGS: 122 11:33:42 -144.291715 5.406468 BFGS: 123 11:33:42 -144.406462 5.424451 BFGS: 124 11:33:42 -144.527808 5.432123 BFGS: 125 11:33:42 -144.655704 5.419684 BFGS: 126 11:33:42 -144.790390 5.394075 BFGS: 127 11:33:42 -144.932375 5.351524 BFGS: 128 11:33:42 -145.081446 5.297398 BFGS: 129 11:33:42 -145.237626 5.238451 BFGS: 130 11:33:43 -145.401122 5.169619 BFGS: 131 11:33:43 -145.572559 5.098150 BFGS: 132 11:33:43 -145.751879 5.015973 BFGS: 133 11:33:43 -145.939442 4.932408 BFGS: 134 11:33:43 -146.135576 4.843917 BFGS: 135 11:33:43 -146.340753 4.754095 BFGS: 136 11:33:43 -146.555462 4.662856 BFGS: 137 11:33:43 -146.780293 4.572284 BFGS: 138 11:33:43 -147.015911 4.483604 BFGS: 139 11:33:43 -147.263095 4.398942 BFGS: 140 11:33:43 -147.522832 4.320467 BFGS: 141 11:33:44 -147.796390 4.249520 BFGS: 142 11:33:44 -148.085027 4.192292 BFGS: 143 11:33:44 -148.390348 4.155492 BFGS: 144 11:33:44 -148.713864 4.135655 BFGS: 145 11:33:44 -149.058060 4.143937 BFGS: 146 11:33:44 -149.425880 4.184014 BFGS: 147 11:33:44 -149.821277 4.265505 BFGS: 148 11:33:44 -150.249797 4.398869 BFGS: 149 11:33:44 -150.718118 4.584508 BFGS: 150 11:33:44 -151.236788 4.844496 BFGS: 151 11:33:44 -151.821612 5.190661 BFGS: 152 11:33:45 -152.497200 5.648204 BFGS: 153 11:33:45 -153.302487 6.238738 BFGS: 154 11:33:45 -154.306422 7.013435 BFGS: 155 11:33:45 -155.630285 8.040329 BFGS: 156 11:33:45 -157.481014 9.419884 BFGS: 157 11:33:45 -160.079573 11.110422 BFGS: 158 11:33:45 -163.792557 12.504949 BFGS: 159 11:33:45 -167.757412 11.971026 BFGS: 160 11:33:45 -170.215815 9.629547 BFGS: 161 11:33:45 -170.704739 7.963465 BFGS: 162 11:33:45 -171.249629 6.400472 BFGS: 163 11:33:45 -171.720357 6.886712 BFGS: 164 11:33:45 -172.161439 7.701251 BFGS: 165 11:33:45 -172.579234 9.487942 BFGS: 166 11:33:46 -172.994065 11.076098 BFGS: 167 11:33:46 -173.406188 12.523042 BFGS: 168 11:33:46 -173.821090 13.914272 BFGS: 169 11:33:46 -174.250859 14.965973 BFGS: 170 11:33:46 -174.715993 15.854153 BFGS: 171 11:33:46 -175.244472 16.312586 BFGS: 172 11:33:46 -175.716394 17.365363 BFGS: 173 11:33:46 -176.394706 15.466528 BFGS: 174 11:33:46 -176.990943 14.898770 BFGS: 175 11:33:46 -177.629009 12.387539 BFGS: 176 11:33:46 -178.231605 12.692523 BFGS: 177 11:33:46 -178.861722 12.747864 BFGS: 178 11:33:47 -179.516660 12.802400 BFGS: 179 11:33:47 -180.196405 12.834886 BFGS: 180 11:33:47 -180.901037 12.870088 BFGS: 181 11:33:47 -181.630003 12.897045 BFGS: 182 11:33:47 -182.383657 12.934533 BFGS: 183 11:33:47 -183.161554 12.978710 BFGS: 184 11:33:47 -183.963916 13.032614 BFGS: 185 11:33:47 -184.791300 13.095140 BFGS: 186 11:33:47 -185.644427 13.171017 BFGS: 187 11:33:47 -186.523176 13.255172 BFGS: 188 11:33:47 -187.427366 13.357036 BFGS: 189 11:33:47 -188.356969 13.467314 BFGS: 190 11:33:48 -189.311699 13.593371 BFGS: 191 11:33:48 -190.290107 13.736400 BFGS: 192 11:33:48 -191.291776 13.892639 BFGS: 193 11:33:48 -192.313498 14.053858 BFGS: 194 11:33:48 -193.354691 14.239508 BFGS: 195 11:33:48 -194.412256 14.438013 BFGS: 196 11:33:49 -195.483355 14.653242 BFGS: 197 11:33:49 -196.563340 14.879500 BFGS: 198 11:33:49 -197.646630 15.079756 BFGS: 199 11:33:49 -198.727931 15.234959 BFGS: 200 11:33:49 -199.801298 15.328430 BFGS: 201 11:33:50 -200.860043 15.341883 BFGS: 202 11:33:50 -201.896785 15.248131 BFGS: 203 11:33:50 -202.903736 15.031406 BFGS: 204 11:33:50 -203.872926 14.655260 BFGS: 205 11:33:50 -204.795712 14.089139 BFGS: 206 11:33:51 -205.664539 13.292195 BFGS: 207 11:33:51 -206.389470 12.361885 BFGS: 208 11:33:51 -206.980471 11.417955 BFGS: 209 11:33:51 -207.475936 10.548799 BFGS: 210 11:33:51 -207.910752 9.834848 BFGS: 211 11:33:52 -208.310720 9.287156 BFGS: 212 11:33:52 -208.693772 8.899063 BFGS: 213 11:33:52 -209.069760 8.641486 BFGS: 214 11:33:52 -209.445579 8.476963 BFGS: 215 11:33:53 -209.823715 8.392650 BFGS: 216 11:33:53 -210.203914 8.732050 BFGS: 217 11:33:53 -210.590376 9.026600 BFGS: 218 11:33:53 -210.986940 9.256341 BFGS: 219 11:33:53 -211.395438 9.418613 BFGS: 220 11:33:54 -211.817386 9.521965 BFGS: 221 11:33:54 -212.254423 9.566235 BFGS: 222 11:33:54 -212.707777 9.556364 BFGS: 223 11:33:54 -213.178690 9.491765 BFGS: 224 11:33:55 -213.667366 9.370151 BFGS: 225 11:33:55 -214.175029 9.206170 BFGS: 226 11:33:55 -214.702434 9.057079 BFGS: 227 11:33:55 -215.249070 9.206014 BFGS: 228 11:33:55 -215.815911 9.341761 BFGS: 229 11:33:55 -216.402940 9.513717 BFGS: 230 11:33:56 -217.012328 9.667948 BFGS: 231 11:33:56 -217.643506 9.845024 BFGS: 232 11:33:56 -218.298038 10.008542 BFGS: 233 11:33:56 -218.976780 10.187387 BFGS: 234 11:33:57 -219.680252 10.353851 BFGS: 235 11:33:57 -220.408958 10.541913 BFGS: 236 11:33:57 -221.164407 10.710107 BFGS: 237 11:33:57 -221.946938 10.887315 BFGS: 238 11:33:57 -222.757779 11.049399 BFGS: 239 11:33:58 -223.596770 11.220454 BFGS: 240 11:33:58 -224.464680 11.362344 BFGS: 241 11:33:58 -225.360993 11.529907 BFGS: 242 11:33:58 -226.285047 11.647532 BFGS: 243 11:33:59 -227.234374 11.799500 BFGS: 244 11:33:59 -228.207673 11.873709 BFGS: 245 11:33:59 -229.199189 12.022975 BFGS: 246 11:33:59 -230.205568 11.987134 BFGS: 247 11:33:59 -231.210451 12.093536 BFGS: 248 11:34:00 -232.209454 11.874406 BFGS: 249 11:34:00 -233.180921 11.933962 BFGS: 250 11:34:00 -234.123613 11.434145 BFGS: 251 11:34:00 -235.012434 11.551781 BFGS: 252 11:34:01 -235.858910 10.732482 BFGS: 253 11:34:01 -236.641042 11.044636 BFGS: 254 11:34:01 -237.393621 10.049503 BFGS: 255 11:34:01 -238.097547 10.511402 BFGS: 256 11:34:02 -238.793889 9.810233 BFGS: 257 11:34:02 -239.469977 10.079345 BFGS: 258 11:34:02 -240.150932 9.990746 BFGS: 259 11:34:02 -240.831732 10.193302 BFGS: 260 11:34:02 -241.536788 10.111102 BFGS: 261 11:34:02 -242.248743 10.410709 BFGS: 262 11:34:02 -243.005393 10.063077 BFGS: 263 11:34:02 -243.752930 9.212278 BFGS: 264 11:34:02 -244.537803 9.543741 BFGS: 265 11:34:03 -245.343661 9.713351 BFGS: 266 11:34:03 -246.178715 9.920995 BFGS: 267 11:34:03 -247.040380 10.107749 BFGS: 268 11:34:03 -247.930943 10.286918 BFGS: 269 11:34:03 -248.850602 10.470009 BFGS: 270 11:34:03 -249.799980 10.637064 BFGS: 271 11:34:03 -250.777952 10.795436 BFGS: 272 11:34:03 -251.785750 10.956762 BFGS: 273 11:34:03 -252.825147 11.126549 BFGS: 274 11:34:03 -253.895477 11.279780 BFGS: 275 11:34:03 -254.997826 11.446358 BFGS: 276 11:34:04 -256.133345 11.615122 BFGS: 277 11:34:04 -257.306422 11.763798 BFGS: 278 11:34:04 -258.520188 11.942412 BFGS: 279 11:34:04 -259.777811 12.103962 BFGS: 280 11:34:04 -261.083780 12.281155 BFGS: 281 11:34:04 -262.442153 12.491825 BFGS: 282 11:34:04 -263.854890 12.691872 BFGS: 283 11:34:04 -265.330380 12.869059 BFGS: 284 11:34:04 -266.873030 13.214856 BFGS: 285 11:34:05 -268.490118 13.744456 BFGS: 286 11:34:05 -270.181869 14.295851 BFGS: 287 11:34:05 -271.954272 14.885204 BFGS: 288 11:34:05 -273.809900 15.469581 BFGS: 289 11:34:05 -275.753946 16.086362 BFGS: 290 11:34:05 -277.786629 16.671841 BFGS: 291 11:34:05 -279.917387 17.276385 BFGS: 292 11:34:05 -282.134918 17.775185 BFGS: 293 11:34:05 -284.471834 18.306178 BFGS: 294 11:34:06 -286.881138 18.442642 BFGS: 295 11:34:06 -289.283753 18.576034 BFGS: 296 11:34:06 -291.629147 21.702534 BFGS: 297 11:34:07 -293.784169 25.652668 BFGS: 298 11:34:07 -295.728511 29.412868 BFGS: 299 11:34:07 -297.496779 32.920872 BFGS: 300 11:34:08 -299.107069 36.122612 BFGS: 301 11:34:08 -300.544362 39.048918 BFGS: 302 11:34:09 -301.849814 41.599581 BFGS: 303 11:34:09 -303.034376 43.792963 BFGS: 304 11:34:09 -304.129247 45.581069 BFGS: 305 11:34:10 -305.151422 47.004754 BFGS: 306 11:34:10 -306.124801 48.064275 BFGS: 307 11:34:10 -307.060565 48.800012 BFGS: 308 11:34:11 -307.965937 49.240026 BFGS: 309 11:34:11 -308.851910 49.384727 BFGS: 310 11:34:12 -309.725643 49.240600 BFGS: 311 11:34:12 -310.589124 48.827381 BFGS: 312 11:34:13 -311.445019 48.151014 BFGS: 313 11:34:13 -312.293378 47.230026 BFGS: 314 11:34:13 -313.134665 46.069202 BFGS: 315 11:34:13 -313.968568 44.667709 BFGS: 316 11:34:14 -314.791857 43.090114 BFGS: 317 11:34:14 -315.601702 41.324208 BFGS: 318 11:34:14 -316.400988 39.380378 BFGS: 319 11:34:14 -317.179952 37.313724 BFGS: 320 11:34:14 -317.940979 35.115917 BFGS: 321 11:34:15 -318.678168 32.828261 BFGS: 322 11:34:15 -319.391710 30.471480 BFGS: 323 11:34:15 -320.078521 28.078417 BFGS: 324 11:34:15 -320.737627 25.693056 BFGS: 325 11:34:15 -321.371450 23.325926 BFGS: 326 11:34:16 -321.978517 21.029921 BFGS: 327 11:34:16 -322.560764 20.582214 BFGS: 328 11:34:16 -323.120234 20.672535 BFGS: 329 11:34:16 -323.660734 20.728697 BFGS: 330 11:34:17 -324.182649 20.760483 BFGS: 331 11:34:17 -324.690946 20.764654 BFGS: 332 11:34:17 -325.188090 20.736303 BFGS: 333 11:34:18 -325.676697 20.690674 BFGS: 334 11:34:18 -326.161279 20.626510 BFGS: 335 11:34:18 -326.645270 20.558827 BFGS: 336 11:34:19 -327.131299 20.513061 BFGS: 337 11:34:19 -327.547011 20.690738 BFGS: 338 11:34:20 -328.265218 20.083777 BFGS: 339 11:34:20 -328.935867 19.864358 BFGS: 340 11:34:21 -330.358632 18.752654 BFGS: 341 11:34:21 -331.964517 18.105662 BFGS: 342 11:34:22 -334.006344 17.201558 BFGS: 343 11:34:22 -336.420357 17.107816 BFGS: 344 11:34:23 -338.959257 17.917674 BFGS: 345 11:34:23 -341.573387 18.427151 BFGS: 346 11:34:24 -344.186631 18.628382 BFGS: 347 11:34:24 -346.589903 18.295232 BFGS: 348 11:34:25 -348.547816 17.389661 BFGS: 349 11:34:26 -350.182033 16.270665 BFGS: 350 11:34:26 -351.629717 17.258650 BFGS: 351 11:34:27 -352.992177 19.645625 BFGS: 352 11:34:27 -354.300174 21.411599 BFGS: 353 11:34:28 -355.547113 22.732458 BFGS: 354 11:34:28 -356.637484 23.743291 BFGS: 355 11:34:29 -357.635604 24.367583 BFGS: 356 11:34:29 -358.578712 24.684772 BFGS: 357 11:34:30 -359.481173 24.800994 BFGS: 358 11:34:30 -360.360092 24.765084 BFGS: 359 11:34:31 -361.215831 24.641872 BFGS: 360 11:34:31 -362.058573 24.436597 BFGS: 361 11:34:32 -362.884872 24.201918 BFGS: 362 11:34:32 -363.706285 23.912468 BFGS: 363 11:34:33 -364.515453 23.631843 BFGS: 364 11:34:34 -365.324549 23.313841 BFGS: 365 11:34:34 -366.115946 23.032708 BFGS: 366 11:34:35 -366.908742 22.707795 BFGS: 367 11:34:36 -367.682764 22.443698 BFGS: 368 11:34:36 -368.460229 22.124339 BFGS: 369 11:34:37 -369.219051 21.874270 BFGS: 370 11:34:37 -369.978543 21.563893 BFGS: 371 11:34:37 -370.716280 21.311928 BFGS: 372 11:34:38 -371.451633 20.999407 BFGS: 373 11:34:38 -372.165417 20.736907 BFGS: 374 11:34:38 -372.873485 20.403855 BFGS: 375 11:34:39 -373.559563 20.101890 BFGS: 376 11:34:39 -374.235503 19.723397 BFGS: 377 11:34:39 -374.887767 19.353189 BFGS: 378 11:34:40 -375.525973 18.888012 BFGS: 379 11:34:40 -376.138405 18.415126 BFGS: 380 11:34:40 -376.730584 17.832131 BFGS: 381 11:34:41 -377.292859 17.225985 BFGS: 382 11:34:41 -377.829969 16.490457 BFGS: 383 11:34:41 -378.332620 15.738205 BFGS: 384 11:34:42 -378.805533 14.826192 BFGS: 385 11:34:42 -379.239200 13.941900 BFGS: 386 11:34:43 -379.642686 13.042529 BFGS: 387 11:34:43 -380.007563 13.067181 BFGS: 388 11:34:44 -380.350970 13.080872 BFGS: 389 11:34:45 -380.668933 12.768043 BFGS: 390 11:34:45 -380.989520 12.509078 BFGS: 391 11:34:46 -381.316909 11.757247 BFGS: 392 11:34:46 -381.692149 11.117230 BFGS: 393 11:34:47 -382.124893 9.888114 BFGS: 394 11:34:47 -382.664221 8.835129 BFGS: 395 11:34:47 -383.316247 8.082296 BFGS: 396 11:34:48 -383.838917 9.841205 BFGS: 397 11:34:48 -384.259985 10.918993 BFGS: 398 11:34:48 -384.655033 10.805553 BFGS: 399 11:34:49 -384.976826 10.660026 BFGS: 400 11:34:49 -385.286121 11.126169 BFGS: 401 11:34:50 -385.610644 11.881886 BFGS: 402 11:34:50 -385.971518 12.961208 BFGS: 403 11:34:51 -386.394901 14.341997 BFGS: 404 11:34:51 -386.906524 15.963606 BFGS: 405 11:34:52 -387.463934 17.435766 BFGS: 406 11:34:52 -388.055650 18.533209 BFGS: 407 11:34:52 -388.681222 19.002744 BFGS: 408 11:34:53 -389.300711 18.754935 BFGS: 409 11:34:53 -389.905353 17.724088 BFGS: 410 11:34:53 -390.462032 16.231346 BFGS: 411 11:34:54 -391.027517 14.293731 BFGS: 412 11:34:54 -391.555705 12.456520 BFGS: 413 11:34:55 -392.137369 10.370034 BFGS: 414 11:34:55 -392.660778 8.735071 BFGS: 415 11:34:55 -393.227296 7.134233 BFGS: 416 11:34:56 -393.730013 7.025041 BFGS: 417 11:34:56 -394.232112 6.950331 BFGS: 418 11:34:56 -394.676167 6.881049 BFGS: 419 11:34:57 -395.089264 6.653660 BFGS: 420 11:34:57 -395.447686 6.316305 BFGS: 421 11:34:58 -395.764761 5.704312 BFGS: 422 11:34:58 -396.025937 4.945524 BFGS: 423 11:34:58 -396.233736 5.637303 BFGS: 424 11:34:59 -396.344735 6.150113 BFGS: 425 11:35:00 -396.558879 7.269394 BFGS: 426 11:35:00 -396.681633 6.589573 BFGS: 427 11:35:01 -396.822525 5.791902 BFGS: 428 11:35:02 -396.961451 4.444841 BFGS: 429 11:35:02 -397.253616 4.150862 BFGS: 430 11:35:03 -397.466589 5.354068 BFGS: 431 11:35:04 -397.699731 6.281603 BFGS: 432 11:35:04 -397.936340 8.087231 BFGS: 433 11:35:05 -398.173816 9.960951 BFGS: 434 11:35:05 -398.408769 11.727159 BFGS: 435 11:35:06 -398.635087 13.324178 BFGS: 436 11:35:06 -398.893886 14.991388 BFGS: 437 11:35:07 -399.151142 16.866947 BFGS: 438 11:35:07 -399.507555 18.696054 BFGS: 439 11:35:07 -399.799656 20.879572 BFGS: 440 11:35:08 -400.267663 22.820076 BFGS: 441 11:35:08 -400.648988 25.304473 BFGS: 442 11:35:08 -401.215819 26.912655 BFGS: 443 11:35:09 -401.796761 29.442358 BFGS: 444 11:35:09 -402.459918 30.283514 BFGS: 445 11:35:09 -403.226013 30.944858 BFGS: 446 11:35:10 -404.119697 30.933796 BFGS: 447 11:35:10 -405.107217 30.774960 BFGS: 448 11:35:10 -406.240026 30.135625 BFGS: 449 11:35:10 -407.354411 29.476273 BFGS: 450 11:35:11 -408.394885 31.628786 BFGS: 451 11:35:11 -409.178236 33.313069 BFGS: 452 11:35:11 -409.865418 34.268942 BFGS: 453 11:35:11 -410.529286 34.669894 BFGS: 454 11:35:11 -411.164638 34.476629 BFGS: 455 11:35:12 -411.765937 34.025076 BFGS: 456 11:35:12 -412.390063 32.755811 BFGS: 457 11:35:12 -412.859711 32.752008 BFGS: 458 11:35:12 -413.319070 32.454135 BFGS: 459 11:35:13 -413.774605 32.081854 BFGS: 460 11:35:13 -414.226154 31.488552 BFGS: 461 11:35:13 -414.670980 30.894923 BFGS: 462 11:35:13 -415.104868 30.122854 BFGS: 463 11:35:14 -415.523994 29.346893 BFGS: 464 11:35:14 -415.924611 28.428062 BFGS: 465 11:35:15 -416.304439 27.491718 BFGS: 466 11:35:15 -416.662251 26.452449 BFGS: 467 11:35:16 -416.998631 25.383161 BFGS: 468 11:35:16 -417.314075 24.239968 BFGS: 469 11:35:17 -417.611093 23.057244 BFGS: 470 11:35:17 -417.892355 21.829023 BFGS: 471 11:35:17 -418.159417 20.561457 BFGS: 472 11:35:18 -418.414719 19.255141 BFGS: 473 11:35:18 -418.660566 17.895431 BFGS: 474 11:35:19 -418.898468 16.503881 BFGS: 475 11:35:19 -419.129945 15.054094 BFGS: 476 11:35:19 -419.356400 13.595406 BFGS: 477 11:35:20 -419.578515 12.069064 BFGS: 478 11:35:20 -419.798110 10.555485 BFGS: 479 11:35:20 -420.014746 8.946118 BFGS: 480 11:35:21 -420.229920 7.387492 BFGS: 481 11:35:21 -420.442777 6.086093 BFGS: 482 11:35:21 -420.655128 5.817665 BFGS: 483 11:35:22 -420.864918 5.551078 BFGS: 484 11:35:22 -421.075236 5.274124 BFGS: 485 11:35:23 -421.282298 4.995418 BFGS: 486 11:35:23 -421.490087 5.129943 BFGS: 487 11:35:23 -421.695440 6.845655 BFGS: 488 11:35:24 -421.901578 8.631307 BFGS: 489 11:35:24 -422.107161 10.628574 BFGS: 490 11:35:24 -422.314655 12.503486 BFGS: 491 11:35:25 -422.524401 14.431912 BFGS: 492 11:35:25 -422.737340 16.214179 BFGS: 493 11:35:26 -422.953931 17.983710 BFGS: 494 11:35:26 -423.175385 19.558537 BFGS: 495 11:35:26 -423.400534 21.096019 BFGS: 496 11:35:27 -423.630450 22.394694 BFGS: 497 11:35:27 -423.862654 23.634756 BFGS: 498 11:35:27 -424.098578 24.481668 BFGS: 499 11:35:28 -424.335430 25.228743 BFGS: 500 11:35:28 -424.576293 25.441566 BFGS: 501 11:35:28 -424.815135 25.643846 BFGS: 502 11:35:29 -425.056963 24.984145 BFGS: 503 11:35:29 -425.293817 24.661011 BFGS: 504 11:35:30 -425.535474 22.918397 BFGS: 505 11:35:30 -425.766428 22.183685 BFGS: 506 11:35:30 -426.007404 19.289502 BFGS: 507 11:35:31 -426.237595 18.025414 BFGS: 508 11:35:31 -426.488523 14.126229 BFGS: 509 11:35:32 -426.744877 11.752869 BFGS: 510 11:35:32 -427.049511 10.999412 BFGS: 511 11:35:32 -427.214785 13.481208 BFGS: 512 11:35:33 -427.393352 14.743769 BFGS: 513 11:35:33 -427.497701 15.317977 BFGS: 514 11:35:33 -427.607569 13.323333 BFGS: 515 11:35:34 -427.780698 11.962344 BFGS: 516 11:35:34 -428.123664 8.328952 BFGS: 517 11:35:34 -428.553660 6.076307 BFGS: 518 11:35:35 -428.849341 5.991062 BFGS: 519 11:35:35 -429.110980 5.634623 BFGS: 520 11:35:35 -429.348453 5.081413 BFGS: 521 11:35:36 -429.554916 4.323344 BFGS: 522 11:35:36 -429.717502 3.468324 BFGS: 523 11:35:36 -429.825253 3.060106 BFGS: 524 11:35:37 -429.865258 3.334759 BFGS: 525 11:35:37 -429.875451 3.298645 BFGS: 526 11:35:38 -429.898069 3.162474 BFGS: 527 11:35:38 -429.909724 3.033772 BFGS: 528 11:35:38 -429.923799 2.921059 BFGS: 529 11:35:39 -429.941076 2.781995 BFGS: 530 11:35:39 -429.968057 2.670208 BFGS: 531 11:35:39 -429.999735 3.208815 BFGS: 532 11:35:40 -430.038517 3.667697 BFGS: 533 11:35:40 -430.093602 4.145566 BFGS: 534 11:35:41 -430.184006 4.346643 BFGS: 535 11:35:41 -430.319991 3.867977 BFGS: 536 11:35:41 -430.451254 4.005691 BFGS: 537 11:35:42 -430.520332 4.187302 BFGS: 538 11:35:42 -430.563519 3.979370 BFGS: 539 11:35:43 -430.622700 3.510422 BFGS: 540 11:35:43 -430.720191 4.483544 BFGS: 541 11:35:43 -430.914182 5.609753 BFGS: 542 11:35:44 -431.239454 5.694049 BFGS: 543 11:35:44 -431.530889 4.641095 BFGS: 544 11:35:45 -431.715652 3.502284 BFGS: 545 11:35:45 -431.834718 2.423139 BFGS: 546 11:35:45 -431.904186 1.386783 BFGS: 547 11:35:46 -431.935138 1.304657 BFGS: 548 11:35:46 -431.942951 1.402638 BFGS: 549 11:35:46 -431.950160 1.464899 BFGS: 550 11:35:47 -431.951803 1.469499 BFGS: 551 11:35:47 -431.954930 1.410516 BFGS: 552 11:35:48 -431.956141 1.396401 BFGS: 553 11:35:48 -431.961580 1.400316 BFGS: 554 11:35:48 -431.971664 1.855960 BFGS: 555 11:35:49 -431.999235 2.408660 BFGS: 556 11:35:50 -432.063343 3.292591 BFGS: 557 11:35:50 -432.176602 3.743415 BFGS: 558 11:35:50 -432.305662 3.863705 BFGS: 559 11:35:51 -432.443221 3.477569 BFGS: 560 11:35:51 -432.587320 2.744731 BFGS: 561 11:35:51 -432.708152 1.524637 BFGS: 562 11:35:52 -432.779122 0.637444 BFGS: 563 11:35:52 -432.780992 0.533416 BFGS: 564 11:35:52 -432.785389 0.162655 BFGS: 565 11:35:53 -432.785592 0.056041 BFGS: 566 11:35:53 -432.785624 0.018564 BFGS: 567 11:35:53 -432.785628 0.009667 BFGS: 568 11:35:54 -432.785629 0.002334 BFGS: 569 11:35:54 -432.785629 0.000634 BFGS: 570 11:35:54 -432.785629 0.000247 BFGS: 571 11:35:54 -432.785629 0.000091 BFGS: 572 11:35:55 -432.785629 0.000043 BFGS: 573 11:35:55 -432.785629 0.000008 BFGS: 574 11:35:56 -432.785629 0.000002 BFGS: 575 11:35:56 -432.785629 0.000001 BFGS: 576 11:35:56 -432.785629 0.000001 BFGS: 577 11:35:57 -432.785629 0.000000 BFGS: 578 11:35:57 -432.785629 0.000000 BFGS: 579 11:35:57 -432.785629 0.000000 BFGS: 580 11:35:58 -432.785629 0.000000 BFGS: 581 11:35:58 -432.785629 0.000000 BFGS: 582 11:35:58 -432.785629 0.000000 BFGS: 583 11:35:59 -432.785629 0.000000 BFGS: 584 11:35:59 -432.785629 0.000000 Minimization converged after 584 steps. Maximum force component: 1.055129554550488e-08 eV/Angstrom Maximum stress component: 2.1422539503502954e-09 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'] basis = [[7.14125478e-01 1.49724677e-12 3.59885918e-01] [2.85874522e-01 5.00000000e-01 1.40114082e-01] [2.85874522e-01 1.00000000e+00 6.40114082e-01] [7.14125478e-01 5.00000000e-01 8.59885918e-01] [9.70200326e-01 3.12697930e-01 3.65834591e-01] [2.97996735e-02 8.12697930e-01 1.34165409e-01] [2.97996735e-02 6.87302070e-01 6.34165409e-01] [9.70200326e-01 1.87302070e-01 8.65834591e-01] [6.48223920e-02 5.00000000e-01 2.86660150e-01] [9.35177608e-01 1.00000000e+00 2.13339850e-01] [9.35177608e-01 5.00000000e-01 7.13339850e-01] [6.48223920e-02 1.30759847e-11 7.86660150e-01] [2.97996735e-02 3.12697930e-01 6.34165409e-01] [9.70200326e-01 8.12697930e-01 8.65834591e-01] [9.70200326e-01 6.87302070e-01 3.65834591e-01] [2.97996735e-02 1.87302070e-01 1.34165409e-01]] cellpar = Cell([[3.842215087238505, -2.478424305106366e-17, -0.9545320910348576], [-4.23825039099301e-17, 1.6089434530295812, 5.091286900607135e-17], [-1.0831095192806173, 4.1718013332216587e-17, 2.489893527448285]]) forces = [[ 1.53641132e-09 1.50887843e-09 -5.28344134e-09] [-1.53641132e-09 1.50887843e-09 5.28344134e-09] [-1.53641132e-09 -1.50887843e-09 5.28344134e-09] [ 1.53641132e-09 -1.50887843e-09 -5.28344134e-09] [-3.11231955e-09 8.55938796e-09 1.05512955e-08] [ 3.11231955e-09 8.55938796e-09 -1.05512955e-08] [ 3.11231955e-09 -8.55938796e-09 -1.05512955e-08] [-3.11231955e-09 -8.55938796e-09 1.05512955e-08] [ 2.25453900e-09 -5.61358850e-09 3.06956350e-09] [-2.25453900e-09 -5.61358850e-09 -3.06956350e-09] [-2.25453900e-09 5.61358850e-09 -3.06956350e-09] [ 2.25453900e-09 5.61358850e-09 3.06956350e-09] [-3.95433814e-11 2.83654700e-10 -5.79144804e-09] [ 3.95433814e-11 2.83654700e-10 5.79144804e-09] [ 3.95433814e-11 -2.83654700e-10 5.79144804e-09] [-3.95433814e-11 -2.83654700e-10 -5.79144804e-09]] stress = [ 1.31448612e-09 3.20635280e-11 2.14225395e-09 -6.83147019e-26 -1.89507296e-09 5.07158108e-26] energy per atom = -27.049101796820104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_mP16_14_e_3e, while relaxed is AB3_mC16_12_i_ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.