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 16:45:17 -55.646571 12.358864 BFGS: 1 16:45:17 -60.180715 12.340659 BFGS: 2 16:45:17 -63.252802 9.640916 BFGS: 3 16:45:18 -64.902034 4.164163 BFGS: 4 16:45:18 -63.956904 16.009645 BFGS: 5 16:45:18 -64.793008 7.565728 BFGS: 6 16:45:19 -64.133705 10.184017 BFGS: 7 16:45:19 -64.816455 6.636330 BFGS: 8 16:45:20 -65.265900 1.808948 BFGS: 9 16:45:20 -65.330506 0.952781 BFGS: 10 16:45:21 -65.291405 2.288185 BFGS: 11 16:45:21 -65.347048 0.668313 BFGS: 12 16:45:22 -65.350914 0.262058 BFGS: 13 16:45:23 -65.354501 0.236875 BFGS: 14 16:45:23 -65.397423 0.791119 BFGS: 15 16:45:24 -65.439030 1.376270 BFGS: 16 16:45:24 -65.481426 1.996703 BFGS: 17 16:45:25 -65.521535 2.591347 BFGS: 18 16:45:25 -65.563063 3.050484 BFGS: 19 16:45:26 -65.620897 3.257269 BFGS: 20 16:45:26 -65.703720 3.196175 BFGS: 21 16:45:26 -65.826339 2.861961 BFGS: 22 16:45:27 -65.973562 2.980340 BFGS: 23 16:45:27 -66.152564 2.975112 BFGS: 24 16:45:27 -66.328425 3.028449 BFGS: 25 16:45:27 -66.508680 3.133034 BFGS: 26 16:45:28 -66.701232 3.282335 BFGS: 27 16:45:28 -66.906691 3.511739 BFGS: 28 16:45:28 -67.134237 3.775719 BFGS: 29 16:45:28 -67.354790 4.245785 BFGS: 30 16:45:28 -67.588952 4.750378 BFGS: 31 16:45:29 -67.834030 5.303459 BFGS: 32 16:45:29 -68.089097 5.901302 BFGS: 33 16:45:29 -68.347949 6.556524 BFGS: 34 16:45:29 -68.615491 7.262706 BFGS: 35 16:45:29 -68.915308 7.976745 BFGS: 36 16:45:29 -69.309499 8.632463 BFGS: 37 16:45:30 -69.880685 9.191694 BFGS: 38 16:45:30 -70.641794 9.623260 BFGS: 39 16:45:30 -71.766377 10.058086 BFGS: 40 16:45:30 -73.672799 10.839769 BFGS: 41 16:45:30 -76.827358 12.979490 BFGS: 42 16:45:30 -81.798195 17.945633 BFGS: 43 16:45:31 -87.670719 13.580091 BFGS: 44 16:45:31 -78.829072 117.676218 BFGS: 45 16:45:31 -89.748651 14.354723 BFGS: 46 16:45:31 -92.138066 14.839778 BFGS: 47 16:45:31 -95.171799 20.620190 BFGS: 48 16:45:31 -100.760069 21.438258 BFGS: 49 16:45:31 -105.018162 21.324418 BFGS: 50 16:45:32 -110.576744 20.578351 BFGS: 51 16:45:32 -114.910446 20.836686 BFGS: 52 16:45:32 -115.785297 33.991439 BFGS: 53 16:45:32 -117.013713 16.662221 BFGS: 54 16:45:32 -117.680226 33.427559 BFGS: 55 16:45:32 -120.696538 15.010765 BFGS: 56 16:45:32 -122.749081 20.700957 BFGS: 57 16:45:33 -124.532393 22.958553 BFGS: 58 16:45:33 -126.198314 29.513875 BFGS: 59 16:45:33 -127.902760 35.817224 BFGS: 60 16:45:33 -129.348758 35.328192 BFGS: 61 16:45:33 -130.347776 35.901096 BFGS: 62 16:45:33 -131.599041 33.231316 BFGS: 63 16:45:34 -132.548781 18.994508 BFGS: 64 16:45:34 -133.274757 18.505598 BFGS: 65 16:45:34 -133.824715 19.205749 BFGS: 66 16:45:34 -134.340056 19.172681 BFGS: 67 16:45:34 -134.826446 18.914945 BFGS: 68 16:45:35 -135.278410 18.489019 BFGS: 69 16:45:35 -135.699050 17.971615 BFGS: 70 16:45:35 -136.092762 17.408818 BFGS: 71 16:45:35 -136.464271 16.828547 BFGS: 72 16:45:35 -136.818079 16.246848 BFGS: 73 16:45:36 -137.158014 15.672397 BFGS: 74 16:45:36 -137.487127 15.109100 BFGS: 75 16:45:36 -137.807707 14.558115 BFGS: 76 16:45:36 -138.121375 14.018702 BFGS: 77 16:45:37 -138.429190 13.489126 BFGS: 78 16:45:37 -138.731825 12.963942 BFGS: 79 16:45:37 -139.029116 12.448639 BFGS: 80 16:45:37 -139.321084 11.930871 BFGS: 81 16:45:38 -139.607598 11.410906 BFGS: 82 16:45:38 -139.888025 10.882713 BFGS: 83 16:45:39 -140.161365 10.349975 BFGS: 84 16:45:39 -140.426899 9.799838 BFGS: 85 16:45:40 -140.683270 9.239009 BFGS: 86 16:45:41 -140.928704 8.640256 BFGS: 87 16:45:41 -141.163644 8.044210 BFGS: 88 16:45:41 -141.384731 7.396810 BFGS: 89 16:45:42 -141.594077 6.764246 BFGS: 90 16:45:42 -141.788942 6.089797 BFGS: 91 16:45:42 -141.970655 5.413201 BFGS: 92 16:45:43 -142.138588 4.728349 BFGS: 93 16:45:43 -142.293240 4.023837 BFGS: 94 16:45:43 -142.432766 3.354950 BFGS: 95 16:45:44 -142.555618 2.736786 BFGS: 96 16:45:44 -142.664846 2.429153 BFGS: 97 16:45:44 -142.760745 2.278975 BFGS: 98 16:45:45 -142.845452 2.113992 BFGS: 99 16:45:45 -142.919818 2.079375 BFGS: 100 16:45:46 -142.985227 2.083906 BFGS: 101 16:45:46 -143.042718 2.220012 BFGS: 102 16:45:46 -143.093607 2.410660 BFGS: 103 16:45:47 -143.139255 2.710122 BFGS: 104 16:45:47 -143.181252 3.045832 BFGS: 105 16:45:47 -143.221256 3.438724 BFGS: 106 16:45:48 -143.260873 3.834079 BFGS: 107 16:45:48 -143.300889 4.244012 BFGS: 108 16:45:48 -143.341415 4.620731 BFGS: 109 16:45:49 -143.382904 4.992055 BFGS: 110 16:45:49 -143.425541 5.322343 BFGS: 111 16:45:49 -143.469246 5.644057 BFGS: 112 16:45:50 -143.515626 5.870961 BFGS: 113 16:45:50 -143.565762 6.115530 BFGS: 114 16:45:50 -143.621009 6.245423 BFGS: 115 16:45:50 -143.681844 6.426860 BFGS: 116 16:45:50 -143.749901 6.459885 BFGS: 117 16:45:50 -143.824547 6.609709 BFGS: 118 16:45:50 -143.906518 6.518862 BFGS: 119 16:45:50 -143.994518 6.763312 BFGS: 120 16:45:51 -144.087408 5.811334 BFGS: 121 16:45:51 -144.182661 5.306422 BFGS: 122 16:45:51 -144.291706 5.406599 BFGS: 123 16:45:51 -144.406453 5.424792 BFGS: 124 16:45:52 -144.527795 5.432432 BFGS: 125 16:45:52 -144.655689 5.420020 BFGS: 126 16:45:52 -144.790374 5.394408 BFGS: 127 16:45:53 -144.932356 5.351860 BFGS: 128 16:45:53 -145.081425 5.297729 BFGS: 129 16:45:53 -145.237604 5.238776 BFGS: 130 16:45:53 -145.401098 5.169937 BFGS: 131 16:45:54 -145.572532 5.098454 BFGS: 132 16:45:55 -145.751851 5.016270 BFGS: 133 16:45:55 -145.939412 4.932690 BFGS: 134 16:45:56 -146.135544 4.844188 BFGS: 135 16:45:56 -146.340720 4.754353 BFGS: 136 16:45:57 -146.555427 4.663104 BFGS: 137 16:45:57 -146.780257 4.572521 BFGS: 138 16:45:57 -147.015873 4.483832 BFGS: 139 16:45:58 -147.263056 4.399163 BFGS: 140 16:45:58 -147.522791 4.320681 BFGS: 141 16:45:58 -147.796348 4.249732 BFGS: 142 16:45:59 -148.084984 4.192499 BFGS: 143 16:45:59 -148.390303 4.155694 BFGS: 144 16:45:59 -148.713818 4.135862 BFGS: 145 16:46:00 -149.058012 4.144141 BFGS: 146 16:46:00 -149.425830 4.184221 BFGS: 147 16:46:01 -149.821226 4.265707 BFGS: 148 16:46:01 -150.249743 4.399066 BFGS: 149 16:46:02 -150.718061 4.584694 BFGS: 150 16:46:02 -151.236728 4.844666 BFGS: 151 16:46:02 -151.821547 5.190807 BFGS: 152 16:46:03 -152.497128 5.648319 BFGS: 153 16:46:03 -153.302404 6.238815 BFGS: 154 16:46:03 -154.306322 7.013469 BFGS: 155 16:46:04 -155.630161 8.040316 BFGS: 156 16:46:05 -157.480930 9.419894 BFGS: 157 16:46:05 -160.079590 11.110505 BFGS: 158 16:46:06 -163.792794 12.505051 BFGS: 159 16:46:07 -167.757457 11.972422 BFGS: 160 16:46:08 -170.215737 9.630990 BFGS: 161 16:46:08 -170.704657 7.964840 BFGS: 162 16:46:08 -171.249575 6.399099 BFGS: 163 16:46:08 -171.720286 6.885455 BFGS: 164 16:46:09 -172.161352 7.699725 BFGS: 165 16:46:09 -172.579136 9.486244 BFGS: 166 16:46:09 -172.993954 11.074248 BFGS: 167 16:46:10 -173.406065 12.521069 BFGS: 168 16:46:10 -173.820955 13.912203 BFGS: 169 16:46:11 -174.250673 14.964776 BFGS: 170 16:46:11 -174.715682 15.853563 BFGS: 171 16:46:12 -175.251083 15.986221 BFGS: 172 16:46:12 -175.821836 15.703295 BFGS: 173 16:46:13 -176.414846 15.956917 BFGS: 174 16:46:13 -176.936885 17.486522 BFGS: 175 16:46:13 -177.605584 17.174063 BFGS: 176 16:46:14 -178.293406 17.033315 BFGS: 177 16:46:14 -179.009274 16.863971 BFGS: 178 16:46:15 -179.754372 16.695463 BFGS: 179 16:46:15 -180.530787 16.525953 BFGS: 180 16:46:16 -181.341036 16.368034 BFGS: 181 16:46:16 -182.187084 16.207145 BFGS: 182 16:46:16 -183.070572 16.062699 BFGS: 183 16:46:17 -183.993349 15.930994 BFGS: 184 16:46:17 -184.957662 15.813529 BFGS: 185 16:46:18 -185.966551 15.708768 BFGS: 186 16:46:18 -187.022144 15.629039 BFGS: 187 16:46:19 -188.125369 15.565114 BFGS: 188 16:46:19 -189.278382 15.516682 BFGS: 189 16:46:19 -190.481562 15.499947 BFGS: 190 16:46:20 -191.733814 15.510150 BFGS: 191 16:46:20 -193.033734 15.549061 BFGS: 192 16:46:21 -194.378086 15.614107 BFGS: 193 16:46:21 -195.760829 15.698920 BFGS: 194 16:46:22 -197.174837 15.819239 BFGS: 195 16:46:22 -198.607772 15.964651 BFGS: 196 16:46:22 -200.043895 16.110126 BFGS: 197 16:46:23 -201.464497 16.176474 BFGS: 198 16:46:23 -202.850959 16.138655 BFGS: 199 16:46:24 -204.185513 15.972599 BFGS: 200 16:46:24 -205.452485 15.664772 BFGS: 201 16:46:25 -206.638735 15.233137 BFGS: 202 16:46:25 -207.712775 14.679093 BFGS: 203 16:46:26 -208.646043 14.097961 BFGS: 204 16:46:26 -209.444313 13.566355 BFGS: 205 16:46:26 -210.126654 13.129671 BFGS: 206 16:46:26 -210.718126 12.832395 BFGS: 207 16:46:27 -211.246304 12.681687 BFGS: 208 16:46:27 -211.734513 12.663407 BFGS: 209 16:46:27 -212.199017 12.761705 BFGS: 210 16:46:28 -212.652362 12.940677 BFGS: 211 16:46:28 -213.101066 13.199769 BFGS: 212 16:46:28 -213.549934 13.501219 BFGS: 213 16:46:29 -214.008146 13.882918 BFGS: 214 16:46:29 -214.481380 14.264618 BFGS: 215 16:46:29 -214.975200 14.568750 BFGS: 216 16:46:29 -215.490476 14.814628 BFGS: 217 16:46:30 -216.028599 14.995477 BFGS: 218 16:46:30 -216.589665 15.095699 BFGS: 219 16:46:30 -217.169523 15.166751 BFGS: 220 16:46:30 -217.767212 15.209114 BFGS: 221 16:46:30 -218.380749 15.234993 BFGS: 222 16:46:30 -219.009627 15.244056 BFGS: 223 16:46:31 -219.653142 15.245331 BFGS: 224 16:46:31 -220.311441 15.233371 BFGS: 225 16:46:31 -220.984166 15.233673 BFGS: 226 16:46:31 -221.672092 15.216798 BFGS: 227 16:46:31 -222.375785 15.221859 BFGS: 228 16:46:32 -223.095705 15.221763 BFGS: 229 16:46:32 -223.832145 15.238500 BFGS: 230 16:46:32 -224.586508 15.256671 BFGS: 231 16:46:32 -225.358257 15.266492 BFGS: 232 16:46:33 -226.147389 15.287482 BFGS: 233 16:46:33 -226.953363 15.296215 BFGS: 234 16:46:34 -227.775852 15.283193 BFGS: 235 16:46:35 -228.611084 15.272934 BFGS: 236 16:46:35 -229.457201 15.229652 BFGS: 237 16:46:36 -230.310901 15.166380 BFGS: 238 16:46:36 -231.169952 15.071861 BFGS: 239 16:46:37 -232.031601 14.936925 BFGS: 240 16:46:37 -232.893773 14.763351 BFGS: 241 16:46:37 -233.754194 14.541304 BFGS: 242 16:46:37 -234.611563 14.272784 BFGS: 243 16:46:38 -235.464898 13.956559 BFGS: 244 16:46:38 -236.312325 13.605417 BFGS: 245 16:46:39 -237.153829 13.230861 BFGS: 246 16:46:39 -237.988091 12.832692 BFGS: 247 16:46:39 -238.815107 12.414128 BFGS: 248 16:46:40 -239.633536 11.992928 BFGS: 249 16:46:40 -240.445287 11.562930 BFGS: 250 16:46:41 -241.249117 11.146334 BFGS: 251 16:46:41 -242.045622 10.736800 BFGS: 252 16:46:42 -242.834858 10.361807 BFGS: 253 16:46:42 -243.618180 10.017709 BFGS: 254 16:46:42 -244.395838 9.711920 BFGS: 255 16:46:43 -245.170120 9.458831 BFGS: 256 16:46:43 -245.942911 9.243305 BFGS: 257 16:46:44 -246.715138 9.097924 BFGS: 258 16:46:44 -247.486896 9.038742 BFGS: 259 16:46:45 -248.262670 9.032350 BFGS: 260 16:46:45 -249.044356 9.071183 BFGS: 261 16:46:45 -249.831925 9.151510 BFGS: 262 16:46:46 -250.627695 9.247757 BFGS: 263 16:46:46 -251.434667 9.412447 BFGS: 264 16:46:46 -252.252359 9.526139 BFGS: 265 16:46:46 -253.083940 9.795267 BFGS: 266 16:46:47 -253.931471 9.881541 BFGS: 267 16:46:47 -254.795808 10.330256 BFGS: 268 16:46:47 -255.679656 10.303524 BFGS: 269 16:46:48 -256.583443 11.357619 BFGS: 270 16:46:48 -257.490888 12.948508 BFGS: 271 16:46:48 -258.419142 14.213178 BFGS: 272 16:46:48 -259.419706 13.752233 BFGS: 273 16:46:49 -260.395630 14.908767 BFGS: 274 16:46:49 -261.119592 41.238405 BFGS: 275 16:46:49 -262.172931 41.367986 BFGS: 276 16:46:49 -263.296785 41.250233 BFGS: 277 16:46:49 -264.466904 41.112051 BFGS: 278 16:46:49 -265.718182 40.912837 BFGS: 279 16:46:49 -267.027950 40.673292 BFGS: 280 16:46:49 -268.438673 40.234959 BFGS: 281 16:46:49 -269.918668 40.235036 BFGS: 282 16:46:49 -271.441973 38.106022 BFGS: 283 16:46:49 -272.880307 37.298719 BFGS: 284 16:46:50 -274.264934 35.262379 BFGS: 285 16:46:50 -275.529920 33.627445 BFGS: 286 16:46:50 -276.658152 31.659736 BFGS: 287 16:46:50 -277.688649 29.745037 BFGS: 288 16:46:50 -278.634929 27.758208 BFGS: 289 16:46:50 -279.516448 25.831839 BFGS: 290 16:46:50 -280.345615 23.942058 BFGS: 291 16:46:50 -281.132351 22.146006 BFGS: 292 16:46:50 -281.882439 20.409915 BFGS: 293 16:46:50 -282.601171 19.193780 BFGS: 294 16:46:50 -283.292243 18.854259 BFGS: 295 16:46:50 -283.957626 18.440741 BFGS: 296 16:46:51 -284.599721 17.957088 BFGS: 297 16:46:51 -285.220629 17.409734 BFGS: 298 16:46:51 -285.821203 16.804012 BFGS: 299 16:46:51 -286.402779 16.147567 BFGS: 300 16:46:51 -286.966164 15.447358 BFGS: 301 16:46:51 -287.513382 14.713748 BFGS: 302 16:46:51 -288.045169 13.954826 BFGS: 303 16:46:51 -288.563743 13.178436 BFGS: 304 16:46:51 -289.070770 12.392687 BFGS: 305 16:46:51 -289.567671 11.599799 BFGS: 306 16:46:51 -290.056965 11.532463 BFGS: 307 16:46:52 -290.540219 12.034007 BFGS: 308 16:46:52 -291.019139 12.601926 BFGS: 309 16:46:52 -291.495186 13.198969 BFGS: 310 16:46:52 -291.970103 13.831128 BFGS: 311 16:46:52 -292.445480 14.473513 BFGS: 312 16:46:52 -292.921998 15.125350 BFGS: 313 16:46:52 -293.400937 15.767684 BFGS: 314 16:46:52 -293.882896 16.413492 BFGS: 315 16:46:52 -294.368981 17.044008 BFGS: 316 16:46:52 -294.858291 17.674950 BFGS: 317 16:46:52 -295.352298 18.284332 BFGS: 318 16:46:53 -295.850858 18.889077 BFGS: 319 16:46:53 -296.353286 19.479786 BFGS: 320 16:46:53 -296.859490 20.064766 BFGS: 321 16:46:53 -297.380945 20.432260 BFGS: 322 16:46:53 -297.917807 21.296751 BFGS: 323 16:46:53 -298.443922 22.608623 BFGS: 324 16:46:53 -299.010619 23.203112 BFGS: 325 16:46:53 -299.613766 23.634591 BFGS: 326 16:46:53 -300.252205 24.037438 BFGS: 327 16:46:54 -300.927719 24.437136 BFGS: 328 16:46:54 -301.642768 24.836985 BFGS: 329 16:46:54 -302.399935 25.237996 BFGS: 330 16:46:55 -303.201824 25.639544 BFGS: 331 16:46:55 -304.048116 26.049890 BFGS: 332 16:46:55 -304.940491 26.447797 BFGS: 333 16:46:56 -305.879768 26.829860 BFGS: 334 16:46:56 -306.866285 27.205861 BFGS: 335 16:46:56 -307.899891 27.568814 BFGS: 336 16:46:57 -308.978857 27.921270 BFGS: 337 16:46:57 -310.100162 28.250673 BFGS: 338 16:46:57 -311.259124 28.568071 BFGS: 339 16:46:58 -312.449793 28.861602 BFGS: 340 16:46:58 -313.666017 29.124183 BFGS: 341 16:46:58 -314.895542 29.386252 BFGS: 342 16:46:59 -316.130138 29.604572 BFGS: 343 16:46:59 -317.357453 29.795624 BFGS: 344 16:47:00 -318.566675 29.959515 BFGS: 345 16:47:00 -319.746701 30.099275 BFGS: 346 16:47:01 -320.886729 30.234560 BFGS: 347 16:47:01 -321.976008 30.378172 BFGS: 348 16:47:02 -323.009028 30.478677 BFGS: 349 16:47:02 -323.986083 30.537623 BFGS: 350 16:47:02 -324.916220 30.545549 BFGS: 351 16:47:03 -325.808452 30.494672 BFGS: 352 16:47:03 -326.677996 30.371133 BFGS: 353 16:47:03 -327.534641 30.181962 BFGS: 354 16:47:04 -328.386666 29.932851 BFGS: 355 16:47:04 -329.239669 29.635655 BFGS: 356 16:47:04 -330.099297 29.281271 BFGS: 357 16:47:04 -330.966827 28.889747 BFGS: 358 16:47:05 -331.842382 28.465277 BFGS: 359 16:47:05 -332.724982 28.020892 BFGS: 360 16:47:05 -333.614634 27.555284 BFGS: 361 16:47:06 -334.512909 27.083332 BFGS: 362 16:47:06 -335.415214 26.629170 BFGS: 363 16:47:06 -336.323313 26.170100 BFGS: 364 16:47:06 -337.238650 25.725674 BFGS: 365 16:47:07 -338.162946 25.291167 BFGS: 366 16:47:07 -339.097669 24.903399 BFGS: 367 16:47:07 -340.050568 24.528074 BFGS: 368 16:47:08 -341.019719 24.220364 BFGS: 369 16:47:08 -342.014714 23.951958 BFGS: 370 16:47:08 -343.042162 23.754557 BFGS: 371 16:47:09 -344.043231 23.661683 BFGS: 372 16:47:09 -344.996963 23.631817 BFGS: 373 16:47:10 -345.914644 23.684440 BFGS: 374 16:47:10 -346.800530 23.818327 BFGS: 375 16:47:11 -347.658671 24.025016 BFGS: 376 16:47:11 -348.489320 24.223510 BFGS: 377 16:47:11 -349.255380 24.621499 BFGS: 378 16:47:12 -349.988898 24.784770 BFGS: 379 16:47:12 -350.626215 25.148522 BFGS: 380 16:47:13 -351.227961 25.227728 BFGS: 381 16:47:13 -351.783321 25.322478 BFGS: 382 16:47:13 -352.363627 25.231355 BFGS: 383 16:47:14 -352.992780 25.141277 BFGS: 384 16:47:14 -353.734132 24.888953 BFGS: 385 16:47:15 -354.609227 24.546538 BFGS: 386 16:47:15 -355.662399 24.001666 BFGS: 387 16:47:15 -356.939774 23.180862 BFGS: 388 16:47:16 -358.480112 22.748467 BFGS: 389 16:47:16 -360.341937 23.281954 BFGS: 390 16:47:16 -362.547845 23.815564 BFGS: 391 16:47:17 -365.097212 23.824358 BFGS: 392 16:47:17 -367.578456 22.457367 BFGS: 393 16:47:17 -369.629053 18.677175 BFGS: 394 16:47:18 -370.514947 17.203117 BFGS: 395 16:47:18 -370.981232 14.118067 BFGS: 396 16:47:19 -371.852964 14.961833 BFGS: 397 16:47:19 -372.679662 13.294213 BFGS: 398 16:47:19 -373.493347 10.790139 BFGS: 399 16:47:20 -374.164965 13.852564 BFGS: 400 16:47:20 -374.639719 14.388585 BFGS: 401 16:47:21 -375.358996 15.151628 BFGS: 402 16:47:21 -375.982302 14.661283 BFGS: 403 16:47:21 -376.520058 12.994050 BFGS: 404 16:47:22 -376.918828 12.234303 BFGS: 405 16:47:22 -377.195698 11.582408 BFGS: 406 16:47:22 -377.476451 10.882006 BFGS: 407 16:47:23 -378.006946 10.372780 BFGS: 408 16:47:23 -378.558591 9.538392 BFGS: 409 16:47:24 -379.010395 9.260228 BFGS: 410 16:47:24 -379.418028 12.457029 BFGS: 411 16:47:25 -379.738620 10.203352 BFGS: 412 16:47:25 -380.227612 8.315279 BFGS: 413 16:47:26 -380.550833 9.148059 BFGS: 414 16:47:26 -380.892396 9.163883 BFGS: 415 16:47:27 -381.225122 8.525313 BFGS: 416 16:47:27 -381.528260 7.634343 BFGS: 417 16:47:28 -381.795605 6.711636 BFGS: 418 16:47:28 -382.027142 6.212222 BFGS: 419 16:47:29 -382.225783 6.006768 BFGS: 420 16:47:29 -382.397852 5.683613 BFGS: 421 16:47:30 -382.546995 5.242586 BFGS: 422 16:47:30 -382.677552 4.719173 BFGS: 423 16:47:30 -382.793488 4.133377 BFGS: 424 16:47:31 -382.897888 3.886323 BFGS: 425 16:47:31 -382.992099 3.991136 BFGS: 426 16:47:31 -383.076241 4.091709 BFGS: 427 16:47:32 -383.151274 4.199950 BFGS: 428 16:47:32 -383.219230 4.311332 BFGS: 429 16:47:33 -383.286594 4.448098 BFGS: 430 16:47:33 -383.367509 4.593456 BFGS: 431 16:47:33 -383.482976 4.750253 BFGS: 432 16:47:34 -383.651604 4.877006 BFGS: 433 16:47:34 -383.892290 4.959083 BFGS: 434 16:47:35 -384.193331 4.833753 BFGS: 435 16:47:35 -384.540153 4.587230 BFGS: 436 16:47:36 -384.805067 3.578719 BFGS: 437 16:47:36 -384.894728 3.382826 BFGS: 438 16:47:36 -384.940173 4.016248 BFGS: 439 16:47:37 -384.989281 3.303678 BFGS: 440 16:47:37 -385.026736 2.538027 BFGS: 441 16:47:37 -385.047580 2.463432 BFGS: 442 16:47:38 -385.080375 2.815795 BFGS: 443 16:47:38 -385.119553 3.833385 BFGS: 444 16:47:38 -385.149967 4.332841 BFGS: 445 16:47:39 -385.200045 5.041874 BFGS: 446 16:47:39 -385.245857 4.836027 BFGS: 447 16:47:39 -385.307277 4.369841 BFGS: 448 16:47:40 -385.373908 3.584936 BFGS: 449 16:47:40 -385.435521 3.252738 BFGS: 450 16:47:40 -385.465740 3.231101 BFGS: 451 16:47:41 -385.481207 2.990221 BFGS: 452 16:47:41 -385.502815 2.813278 BFGS: 453 16:47:42 -385.548517 2.646439 BFGS: 454 16:47:42 -385.653387 2.971215 BFGS: 455 16:47:42 -385.871595 4.089704 BFGS: 456 16:47:43 -386.136115 4.592623 BFGS: 457 16:47:43 -386.398936 3.634652 BFGS: 458 16:47:44 -386.474809 3.221832 BFGS: 459 16:47:45 -386.484796 3.194030 BFGS: 460 16:47:46 -386.489096 3.236272 BFGS: 461 16:47:46 -386.491764 3.251314 BFGS: 462 16:47:47 -386.493133 3.257141 BFGS: 463 16:47:47 -386.494298 3.391049 BFGS: 464 16:47:48 -386.494668 3.461961 BFGS: 465 16:47:48 -386.494992 3.581807 BFGS: 466 16:47:48 -386.495084 3.598190 BFGS: 467 16:47:49 -386.495695 3.656341 BFGS: 468 16:47:49 -386.496876 3.741062 BFGS: 469 16:47:50 -386.501757 3.940126 BFGS: 470 16:47:50 -386.512331 4.269363 BFGS: 471 16:47:51 -386.548103 4.919697 BFGS: 472 16:47:51 -386.628291 5.950199 BFGS: 473 16:47:52 -386.838353 7.571161 BFGS: 474 16:47:52 -387.252688 9.311896 BFGS: 475 16:47:52 -387.623649 9.938642 BFGS: 476 16:47:53 -387.999950 10.100546 BFGS: 477 16:47:53 -388.376945 10.005112 BFGS: 478 16:47:54 -388.760862 9.737242 BFGS: 479 16:47:54 -389.139899 9.364800 BFGS: 480 16:47:54 -389.507490 8.880121 BFGS: 481 16:47:55 -389.857938 8.353015 BFGS: 482 16:47:55 -390.187274 7.735012 BFGS: 483 16:47:56 -390.485254 7.151779 BFGS: 484 16:47:56 -390.760644 6.429221 BFGS: 485 16:47:57 -390.997837 5.994750 BFGS: 486 16:47:58 -391.233433 5.001280 BFGS: 487 16:47:59 -391.418372 4.735707 BFGS: 488 16:47:59 -391.607260 3.979461 BFGS: 489 16:48:00 -391.774269 3.477902 BFGS: 490 16:48:00 -391.938151 2.913881 BFGS: 491 16:48:00 -392.097927 2.401483 BFGS: 492 16:48:01 -392.267230 3.226448 BFGS: 493 16:48:01 -392.438076 4.415485 BFGS: 494 16:48:02 -392.601997 5.973259 BFGS: 495 16:48:02 -392.738307 7.493626 BFGS: 496 16:48:02 -392.878772 7.870662 BFGS: 497 16:48:03 -393.016644 8.334258 BFGS: 498 16:48:03 -393.171587 8.284081 BFGS: 499 16:48:04 -393.306989 8.843144 BFGS: 500 16:48:04 -393.478999 8.362958 BFGS: 501 16:48:04 -393.626278 8.918266 BFGS: 502 16:48:05 -393.775969 8.691639 BFGS: 503 16:48:05 -393.979900 10.686777 BFGS: 504 16:48:06 -394.142882 11.626121 BFGS: 505 16:48:06 -394.365736 13.426899 BFGS: 506 16:48:06 -394.543271 12.507923 BFGS: 507 16:48:07 -394.840884 14.794386 BFGS: 508 16:48:07 -395.172053 14.570348 BFGS: 509 16:48:07 -395.700060 13.909803 BFGS: 510 16:48:08 -396.192800 13.252032 BFGS: 511 16:48:08 -396.685743 12.873952 BFGS: 512 16:48:09 -397.148529 12.357942 BFGS: 513 16:48:09 -397.577724 11.374355 BFGS: 514 16:48:09 -398.009935 9.540284 BFGS: 515 16:48:10 -398.449397 7.061635 BFGS: 516 16:48:10 -398.933753 4.248011 BFGS: 517 16:48:10 -399.451111 3.124237 BFGS: 518 16:48:11 -399.851774 4.360328 BFGS: 519 16:48:11 -400.193085 6.627748 BFGS: 520 16:48:11 -400.452629 5.655321 BFGS: 521 16:48:12 -400.650217 5.751217 BFGS: 522 16:48:12 -400.828236 4.761203 BFGS: 523 16:48:13 -400.932900 4.667370 BFGS: 524 16:48:13 -400.999677 5.312623 BFGS: 525 16:48:13 -401.029906 6.197871 BFGS: 526 16:48:14 -401.066714 7.105107 BFGS: 527 16:48:14 -401.092186 7.759205 BFGS: 528 16:48:14 -401.108471 7.833202 BFGS: 529 16:48:15 -401.122786 7.709456 BFGS: 530 16:48:15 -401.135164 7.493616 BFGS: 531 16:48:16 -401.141326 7.219172 BFGS: 532 16:48:16 -401.144992 7.163078 BFGS: 533 16:48:16 -401.146728 7.072851 BFGS: 534 16:48:17 -401.147750 7.010030 BFGS: 535 16:48:17 -401.147954 7.022060 BFGS: 536 16:48:17 -401.148267 7.033847 BFGS: 537 16:48:18 -401.148551 7.048414 BFGS: 538 16:48:18 -401.149250 7.072004 BFGS: 539 16:48:18 -401.150803 7.109053 BFGS: 540 16:48:19 -401.154961 7.178084 BFGS: 541 16:48:19 -401.165729 7.304466 BFGS: 542 16:48:19 -401.194670 7.553905 BFGS: 543 16:48:19 -401.273439 8.074190 BFGS: 544 16:48:20 -401.497542 9.286380 BFGS: 545 16:48:20 -401.907367 10.919085 BFGS: 546 16:48:21 -402.392746 13.729088 BFGS: 547 16:48:21 -402.954439 16.455516 BFGS: 548 16:48:21 -403.563769 19.220691 BFGS: 549 16:48:21 -404.197834 22.078085 BFGS: 550 16:48:22 -404.845427 25.006729 BFGS: 551 16:48:22 -405.498754 27.955690 BFGS: 552 16:48:22 -406.156778 30.862692 BFGS: 553 16:48:23 -406.807601 34.377709 BFGS: 554 16:48:23 -407.658078 36.039750 BFGS: 555 16:48:24 -408.496873 37.245047 BFGS: 556 16:48:25 -409.343577 37.755038 BFGS: 557 16:48:26 -410.260050 38.251725 BFGS: 558 16:48:27 -411.266573 37.680202 BFGS: 559 16:48:27 -412.383160 37.411637 BFGS: 560 16:48:28 -413.615617 35.966141 BFGS: 561 16:48:28 -414.939220 35.371652 BFGS: 562 16:48:28 -416.244111 32.477916 BFGS: 563 16:48:29 -417.518511 29.398025 BFGS: 564 16:48:29 -418.682450 27.317555 BFGS: 565 16:48:29 -419.511413 26.595295 BFGS: 566 16:48:30 -420.371393 26.817871 BFGS: 567 16:48:30 -420.818085 26.262129 BFGS: 568 16:48:30 -421.129547 24.981607 BFGS: 569 16:48:31 -421.380008 22.553755 BFGS: 570 16:48:31 -421.548964 19.423279 BFGS: 571 16:48:31 -421.695126 17.829044 BFGS: 572 16:48:32 -421.902621 17.497712 BFGS: 573 16:48:32 -422.253885 21.303187 BFGS: 574 16:48:32 -422.868507 22.699418 BFGS: 575 16:48:33 -423.535693 23.051120 BFGS: 576 16:48:33 -424.176661 22.111081 BFGS: 577 16:48:34 -424.854940 22.119556 BFGS: 578 16:48:34 -425.601250 21.575775 BFGS: 579 16:48:35 -426.368955 21.888295 BFGS: 580 16:48:35 -427.126202 22.214671 BFGS: 581 16:48:35 -427.925225 22.438979 BFGS: 582 16:48:36 -429.858264 22.998923 BFGS: 583 16:48:36 -432.884294 22.569915 BFGS: 584 16:48:36 -436.713097 21.477854 BFGS: 585 16:48:37 -439.729016 19.782240 BFGS: 586 16:48:37 -442.913048 17.337526 BFGS: 587 16:48:37 -446.204362 14.741585 BFGS: 588 16:48:38 -450.253992 12.133224 BFGS: 589 16:48:38 -453.776479 12.526434 BFGS: 590 16:48:38 -455.338728 12.199432 BFGS: 591 16:48:39 -456.519494 11.831176 BFGS: 592 16:48:39 -457.415937 11.222525 BFGS: 593 16:48:40 -458.165299 10.535070 BFGS: 594 16:48:40 -458.920055 9.866960 BFGS: 595 16:48:41 -459.660420 8.219348 BFGS: 596 16:48:41 -460.263494 5.136598 BFGS: 597 16:48:41 -460.460213 4.385301 BFGS: 598 16:48:42 -460.606528 4.204447 BFGS: 599 16:48:42 -460.625801 4.268336 BFGS: 600 16:48:43 -460.631870 4.017097 BFGS: 601 16:48:43 -460.635399 3.845023 BFGS: 602 16:48:43 -460.637328 3.557399 BFGS: 603 16:48:44 -460.638768 3.398441 BFGS: 604 16:48:44 -460.639399 3.281507 BFGS: 605 16:48:45 -460.639803 3.305775 BFGS: 606 16:48:45 -460.640011 3.294746 BFGS: 607 16:48:45 -460.640185 3.260234 BFGS: 608 16:48:46 -460.640254 3.231565 BFGS: 609 16:48:46 -460.640300 3.198739 BFGS: 610 16:48:47 -460.640317 3.185062 BFGS: 611 16:48:47 -460.640326 3.169564 BFGS: 612 16:48:47 -460.640327 3.169235 BFGS: 613 16:48:48 -460.640327 3.169293 BFGS: 614 16:48:48 -460.640327 3.169242 BFGS: 615 16:48:49 -460.640328 3.168788 BFGS: 616 16:48:49 -460.640328 3.168341 BFGS: 617 16:48:49 -460.640329 3.166945 BFGS: 618 16:48:50 -460.640331 3.164817 BFGS: 619 16:48:50 -460.640338 3.160805 BFGS: 620 16:48:50 -460.640354 3.154137 BFGS: 621 16:48:50 -460.640395 3.142659 BFGS: 622 16:48:51 -460.640502 3.123366 BFGS: 623 16:48:51 -460.640783 3.090534 BFGS: 624 16:48:52 -460.641514 3.034503 BFGS: 625 16:48:52 -460.643420 2.938370 BFGS: 626 16:48:52 -460.648319 2.772937 BFGS: 627 16:48:53 -460.659816 2.498838 BFGS: 628 16:48:53 -460.686406 2.076093 BFGS: 629 16:48:54 -460.734302 1.623739 BFGS: 630 16:48:54 -460.789943 1.273834 BFGS: 631 16:48:55 -460.821078 0.697483 BFGS: 632 16:48:55 -460.827327 0.200554 BFGS: 633 16:48:55 -460.827667 0.029734 BFGS: 634 16:48:56 -460.827675 0.003423 BFGS: 635 16:48:56 -460.827675 0.000873 BFGS: 636 16:48:57 -460.827675 0.000177 BFGS: 637 16:48:57 -460.827675 0.000083 BFGS: 638 16:48:57 -460.827675 0.000024 BFGS: 639 16:48:58 -460.827675 0.000003 BFGS: 640 16:48:58 -460.827675 0.000001 BFGS: 641 16:48:59 -460.827675 0.000000 BFGS: 642 16:48:59 -460.827675 0.000000 BFGS: 643 16:49:00 -460.827675 0.000000 BFGS: 644 16:49:00 -460.827675 0.000000 BFGS: 645 16:49:00 -460.827675 0.000000 Minimization converged after 645 steps. Maximum force component: 2.7054595078585026e-09 eV/Angstrom Maximum stress component: 1.4342432181173573e-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 = [[7.16038199e-01 1.00000000e+00 3.58019100e-01] [2.83961801e-01 5.00000000e-01 1.41980900e-01] [2.83961801e-01 6.38691749e-13 6.41980900e-01] [7.16038199e-01 5.00000000e-01 8.58019100e-01] [8.45550925e-01 5.00000000e-01 4.22775462e-01] [1.54449075e-01 1.00000000e+00 7.72245376e-02] [1.54449075e-01 5.00000000e-01 5.77224538e-01] [8.45550925e-01 1.20348176e-13 9.22775462e-01] [3.83069365e-13 3.55942372e-01 3.55942372e-01] [1.00000000e+00 8.55942372e-01 1.44057628e-01] [1.00000000e+00 6.44057628e-01 6.44057628e-01] [3.83907440e-13 1.44057628e-01 8.55942372e-01] [1.00000000e+00 3.55942372e-01 6.44057628e-01] [9.66228950e-13 8.55942372e-01 8.55942372e-01] [9.65108061e-13 6.44057628e-01 3.55942372e-01] [1.00000000e+00 1.44057628e-01 1.44057628e-01]] cellpar = Cell([[2.718579594346108, -6.21603023634108e-17, -1.1177064536335322], [-7.240067530544779e-17, 2.1890354824758083, -5.578082736270559e-18], [0.018639225215294496, 2.409758290766233e-17, 2.188956126286136]]) forces = [[ 1.52392579e-09 2.70545951e-09 -4.63431758e-10] [-1.52392579e-09 2.70545951e-09 4.63431758e-10] [-1.52392579e-09 -2.70545951e-09 4.63431758e-10] [ 1.52392579e-09 -2.70545951e-09 -4.63431758e-10] [ 3.56507137e-10 9.53223506e-10 1.61482393e-09] [-3.56507137e-10 9.53223506e-10 -1.61482393e-09] [-3.56507137e-10 -9.53223506e-10 -1.61482393e-09] [ 3.56507137e-10 -9.53223506e-10 1.61482393e-09] [ 2.97813176e-10 -2.33393881e-09 1.28444907e-10] [-2.97813176e-10 -2.33393881e-09 -1.28444907e-10] [-2.97813176e-10 2.33393881e-09 -1.28444907e-10] [ 2.97813176e-10 2.33393881e-09 1.28444907e-10] [ 1.42854317e-09 -2.56697778e-09 -1.23494077e-09] [-1.42854317e-09 -2.56697778e-09 1.23494077e-09] [-1.42854317e-09 2.56697778e-09 1.23494077e-09] [ 1.42854317e-09 2.56697778e-09 -1.23494077e-09]] stress = [-7.34967475e-11 -1.12489675e-09 -1.43424322e-09 -3.10969092e-27 4.08271627e-10 -9.02401990e-26] energy per atom = -28.801729688326915 =============================================== 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_tI16_139_e_ei. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.