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 09:09:19 -55.646571 12.3589 BFGS: 1 09:09:19 -60.180715 12.3407 BFGS: 2 09:09:19 -63.252802 9.6409 BFGS: 3 09:09:19 -64.902034 4.1642 BFGS: 4 09:09:19 -63.956904 16.0096 BFGS: 5 09:09:19 -64.793008 7.5657 BFGS: 6 09:09:19 -64.133705 10.1840 BFGS: 7 09:09:19 -64.816455 6.6363 BFGS: 8 09:09:19 -65.265900 1.8089 BFGS: 9 09:09:19 -65.330506 0.9528 BFGS: 10 09:09:19 -65.291405 2.2882 BFGS: 11 09:09:19 -65.347048 0.6683 BFGS: 12 09:09:19 -65.350914 0.2621 BFGS: 13 09:09:19 -65.354501 0.2369 BFGS: 14 09:09:19 -65.397423 0.7911 BFGS: 15 09:09:19 -65.439030 1.3763 BFGS: 16 09:09:20 -65.481426 1.9967 BFGS: 17 09:09:20 -65.521535 2.5913 BFGS: 18 09:09:20 -65.563063 3.0505 BFGS: 19 09:09:20 -65.620897 3.2573 BFGS: 20 09:09:20 -65.703720 3.1962 BFGS: 21 09:09:21 -65.826339 2.8620 BFGS: 22 09:09:21 -65.973562 2.9803 BFGS: 23 09:09:21 -66.152564 2.9751 BFGS: 24 09:09:21 -66.328425 3.0284 BFGS: 25 09:09:21 -66.508680 3.1330 BFGS: 26 09:09:21 -66.701232 3.2823 BFGS: 27 09:09:22 -66.906691 3.5117 BFGS: 28 09:09:22 -67.134237 3.7757 BFGS: 29 09:09:22 -67.354790 4.2458 BFGS: 30 09:09:22 -67.588952 4.7504 BFGS: 31 09:09:23 -67.834030 5.3035 BFGS: 32 09:09:23 -68.089097 5.9013 BFGS: 33 09:09:23 -68.347949 6.5565 BFGS: 34 09:09:23 -68.615491 7.2627 BFGS: 35 09:09:23 -68.915308 7.9767 BFGS: 36 09:09:24 -69.309499 8.6325 BFGS: 37 09:09:24 -69.880685 9.1917 BFGS: 38 09:09:24 -70.641794 9.6233 BFGS: 39 09:09:24 -71.766377 10.0581 BFGS: 40 09:09:24 -73.672799 10.8398 BFGS: 41 09:09:24 -76.827358 12.9795 BFGS: 42 09:09:24 -81.798194 17.9456 BFGS: 43 09:09:24 -87.670719 13.5801 BFGS: 44 09:09:24 -78.829072 117.6762 BFGS: 45 09:09:24 -89.748651 14.3547 BFGS: 46 09:09:24 -92.138066 14.8398 BFGS: 47 09:09:24 -95.171799 20.6202 BFGS: 48 09:09:24 -100.760069 21.4383 BFGS: 49 09:09:24 -105.018163 21.3244 BFGS: 50 09:09:24 -110.576744 20.5784 BFGS: 51 09:09:25 -114.910446 20.8367 BFGS: 52 09:09:25 -115.785297 33.9914 BFGS: 53 09:09:25 -117.013712 16.6622 BFGS: 54 09:09:25 -117.680225 33.4276 BFGS: 55 09:09:25 -120.696537 15.0108 BFGS: 56 09:09:25 -122.749080 20.7010 BFGS: 57 09:09:25 -124.532392 22.9586 BFGS: 58 09:09:25 -126.198313 29.5139 BFGS: 59 09:09:25 -127.902760 35.8172 BFGS: 60 09:09:25 -129.348757 35.3282 BFGS: 61 09:09:25 -130.347775 35.9011 BFGS: 62 09:09:25 -131.599038 33.2314 BFGS: 63 09:09:25 -132.548780 18.9945 BFGS: 64 09:09:25 -133.274756 18.5056 BFGS: 65 09:09:25 -133.824715 19.2058 BFGS: 66 09:09:26 -134.340056 19.1727 BFGS: 67 09:09:26 -134.826446 18.9150 BFGS: 68 09:09:26 -135.278410 18.4890 BFGS: 69 09:09:27 -135.699050 17.9716 BFGS: 70 09:09:27 -136.092762 17.4088 BFGS: 71 09:09:27 -136.464271 16.8286 BFGS: 72 09:09:27 -136.818079 16.2469 BFGS: 73 09:09:28 -137.158014 15.6724 BFGS: 74 09:09:28 -137.487127 15.1091 BFGS: 75 09:09:28 -137.807707 14.5581 BFGS: 76 09:09:28 -138.121375 14.0187 BFGS: 77 09:09:29 -138.429189 13.4891 BFGS: 78 09:09:29 -138.731824 12.9639 BFGS: 79 09:09:30 -139.029115 12.4486 BFGS: 80 09:09:30 -139.321083 11.9309 BFGS: 81 09:09:30 -139.607597 11.4109 BFGS: 82 09:09:30 -139.888025 10.8827 BFGS: 83 09:09:31 -140.161364 10.3500 BFGS: 84 09:09:31 -140.426898 9.7998 BFGS: 85 09:09:31 -140.683269 9.2390 BFGS: 86 09:09:31 -140.928703 8.6403 BFGS: 87 09:09:32 -141.163643 8.0442 BFGS: 88 09:09:32 -141.384730 7.3968 BFGS: 89 09:09:32 -141.594076 6.7643 BFGS: 90 09:09:32 -141.788941 6.0898 BFGS: 91 09:09:33 -141.970654 5.4132 BFGS: 92 09:09:33 -142.138588 4.7284 BFGS: 93 09:09:33 -142.293240 4.0238 BFGS: 94 09:09:33 -142.432766 3.3550 BFGS: 95 09:09:33 -142.555617 2.7368 BFGS: 96 09:09:33 -142.664845 2.4292 BFGS: 97 09:09:33 -142.760744 2.2790 BFGS: 98 09:09:33 -142.845452 2.1140 BFGS: 99 09:09:34 -142.919817 2.0794 BFGS: 100 09:09:34 -142.985227 2.0839 BFGS: 101 09:09:34 -143.042718 2.2200 BFGS: 102 09:09:34 -143.093607 2.4107 BFGS: 103 09:09:35 -143.139256 2.7101 BFGS: 104 09:09:35 -143.181252 3.0458 BFGS: 105 09:09:35 -143.221257 3.4387 BFGS: 106 09:09:35 -143.260873 3.8341 BFGS: 107 09:09:36 -143.300889 4.2440 BFGS: 108 09:09:36 -143.341416 4.6207 BFGS: 109 09:09:36 -143.382905 4.9921 BFGS: 110 09:09:36 -143.425541 5.3223 BFGS: 111 09:09:37 -143.469247 5.6441 BFGS: 112 09:09:37 -143.515626 5.8710 BFGS: 113 09:09:37 -143.565762 6.1155 BFGS: 114 09:09:37 -143.621010 6.2454 BFGS: 115 09:09:38 -143.681845 6.4269 BFGS: 116 09:09:38 -143.749903 6.4599 BFGS: 117 09:09:38 -143.824548 6.6097 BFGS: 118 09:09:39 -143.906520 6.5188 BFGS: 119 09:09:39 -143.994521 6.7634 BFGS: 120 09:09:39 -144.087404 5.8102 BFGS: 121 09:09:39 -144.182658 5.3056 BFGS: 122 09:09:40 -144.291715 5.4065 BFGS: 123 09:09:40 -144.406462 5.4245 BFGS: 124 09:09:40 -144.527808 5.4321 BFGS: 125 09:09:40 -144.655704 5.4197 BFGS: 126 09:09:41 -144.790390 5.3941 BFGS: 127 09:09:41 -144.932375 5.3515 BFGS: 128 09:09:41 -145.081446 5.2974 BFGS: 129 09:09:42 -145.237626 5.2385 BFGS: 130 09:09:42 -145.401122 5.1696 BFGS: 131 09:09:42 -145.572559 5.0981 BFGS: 132 09:09:43 -145.751879 5.0160 BFGS: 133 09:09:43 -145.939442 4.9324 BFGS: 134 09:09:43 -146.135576 4.8439 BFGS: 135 09:09:43 -146.340753 4.7541 BFGS: 136 09:09:44 -146.555462 4.6629 BFGS: 137 09:09:44 -146.780293 4.5723 BFGS: 138 09:09:44 -147.015911 4.4836 BFGS: 139 09:09:44 -147.263095 4.3989 BFGS: 140 09:09:45 -147.522832 4.3205 BFGS: 141 09:09:45 -147.796390 4.2495 BFGS: 142 09:09:46 -148.085027 4.1923 BFGS: 143 09:09:46 -148.390348 4.1555 BFGS: 144 09:09:47 -148.713864 4.1357 BFGS: 145 09:09:47 -149.058060 4.1439 BFGS: 146 09:09:47 -149.425880 4.1840 BFGS: 147 09:09:48 -149.821277 4.2655 BFGS: 148 09:09:48 -150.249797 4.3989 BFGS: 149 09:09:48 -150.718118 4.5845 BFGS: 150 09:09:49 -151.236788 4.8445 BFGS: 151 09:09:49 -151.821612 5.1907 BFGS: 152 09:09:49 -152.497200 5.6482 BFGS: 153 09:09:50 -153.302487 6.2387 BFGS: 154 09:09:50 -154.306422 7.0134 BFGS: 155 09:09:51 -155.630285 8.0403 BFGS: 156 09:09:51 -157.481014 9.4199 BFGS: 157 09:09:51 -160.079573 11.1104 BFGS: 158 09:09:51 -163.792557 12.5049 BFGS: 159 09:09:52 -167.757412 11.9710 BFGS: 160 09:09:52 -170.215815 9.6295 BFGS: 161 09:09:52 -170.704739 7.9635 BFGS: 162 09:09:53 -171.249629 6.4005 BFGS: 163 09:09:53 -171.720357 6.8867 BFGS: 164 09:09:53 -172.161439 7.7013 BFGS: 165 09:09:54 -172.579234 9.4879 BFGS: 166 09:09:54 -172.994065 11.0761 BFGS: 167 09:09:54 -173.406188 12.5230 BFGS: 168 09:09:55 -173.821090 13.9143 BFGS: 169 09:09:55 -174.250859 14.9660 BFGS: 170 09:09:55 -174.715993 15.8542 BFGS: 171 09:09:55 -175.244472 16.3126 BFGS: 172 09:09:56 -175.716394 17.3654 BFGS: 173 09:09:56 -176.394706 15.4665 BFGS: 174 09:09:57 -176.990943 14.8988 BFGS: 175 09:09:57 -177.629009 12.3875 BFGS: 176 09:09:57 -178.231605 12.6925 BFGS: 177 09:09:58 -178.861722 12.7479 BFGS: 178 09:09:58 -179.516660 12.8024 BFGS: 179 09:09:58 -180.196405 12.8349 BFGS: 180 09:09:59 -180.901037 12.8701 BFGS: 181 09:09:59 -181.630003 12.8970 BFGS: 182 09:09:59 -182.383657 12.9345 BFGS: 183 09:10:00 -183.161554 12.9787 BFGS: 184 09:10:00 -183.963916 13.0326 BFGS: 185 09:10:00 -184.791300 13.0951 BFGS: 186 09:10:01 -185.644427 13.1710 BFGS: 187 09:10:01 -186.523176 13.2552 BFGS: 188 09:10:01 -187.427366 13.3570 BFGS: 189 09:10:02 -188.356969 13.4673 BFGS: 190 09:10:02 -189.311699 13.5934 BFGS: 191 09:10:02 -190.290107 13.7364 BFGS: 192 09:10:03 -191.291776 13.8926 BFGS: 193 09:10:03 -192.313498 14.0539 BFGS: 194 09:10:04 -193.354691 14.2395 BFGS: 195 09:10:04 -194.412256 14.4380 BFGS: 196 09:10:05 -195.483355 14.6532 BFGS: 197 09:10:05 -196.563340 14.8795 BFGS: 198 09:10:06 -197.646630 15.0798 BFGS: 199 09:10:06 -198.727931 15.2350 BFGS: 200 09:10:07 -199.801298 15.3284 BFGS: 201 09:10:07 -200.860043 15.3419 BFGS: 202 09:10:08 -201.896785 15.2481 BFGS: 203 09:10:08 -202.903736 15.0314 BFGS: 204 09:10:09 -203.872926 14.6553 BFGS: 205 09:10:09 -204.795712 14.0891 BFGS: 206 09:10:10 -205.664539 13.2922 BFGS: 207 09:10:10 -206.389470 12.3619 BFGS: 208 09:10:11 -206.980471 11.4180 BFGS: 209 09:10:11 -207.475936 10.5488 BFGS: 210 09:10:12 -207.910752 9.8348 BFGS: 211 09:10:12 -208.310720 9.2872 BFGS: 212 09:10:13 -208.693772 8.8991 BFGS: 213 09:10:13 -209.069760 8.6415 BFGS: 214 09:10:14 -209.445579 8.4770 BFGS: 215 09:10:15 -209.823715 8.3926 BFGS: 216 09:10:15 -210.203914 8.7320 BFGS: 217 09:10:16 -210.590376 9.0266 BFGS: 218 09:10:16 -210.986940 9.2563 BFGS: 219 09:10:16 -211.395438 9.4186 BFGS: 220 09:10:17 -211.817386 9.5220 BFGS: 221 09:10:17 -212.254423 9.5662 BFGS: 222 09:10:17 -212.707777 9.5564 BFGS: 223 09:10:17 -213.178690 9.4918 BFGS: 224 09:10:18 -213.667366 9.3702 BFGS: 225 09:10:18 -214.175029 9.2062 BFGS: 226 09:10:18 -214.702434 9.0571 BFGS: 227 09:10:19 -215.249070 9.2060 BFGS: 228 09:10:20 -215.815911 9.3418 BFGS: 229 09:10:20 -216.402940 9.5137 BFGS: 230 09:10:21 -217.012328 9.6679 BFGS: 231 09:10:21 -217.643506 9.8450 BFGS: 232 09:10:21 -218.298038 10.0085 BFGS: 233 09:10:22 -218.976780 10.1874 BFGS: 234 09:10:22 -219.680252 10.3539 BFGS: 235 09:10:23 -220.408958 10.5419 BFGS: 236 09:10:23 -221.164407 10.7101 BFGS: 237 09:10:24 -221.946938 10.8873 BFGS: 238 09:10:24 -222.757779 11.0494 BFGS: 239 09:10:25 -223.596770 11.2205 BFGS: 240 09:10:25 -224.464680 11.3623 BFGS: 241 09:10:26 -225.360993 11.5299 BFGS: 242 09:10:26 -226.285047 11.6475 BFGS: 243 09:10:27 -227.234374 11.7995 BFGS: 244 09:10:27 -228.207673 11.8737 BFGS: 245 09:10:28 -229.199189 12.0230 BFGS: 246 09:10:28 -230.205568 11.9871 BFGS: 247 09:10:28 -231.210451 12.0935 BFGS: 248 09:10:29 -232.209454 11.8744 BFGS: 249 09:10:29 -233.180921 11.9340 BFGS: 250 09:10:30 -234.123613 11.4341 BFGS: 251 09:10:30 -235.012434 11.5518 BFGS: 252 09:10:31 -235.858910 10.7325 BFGS: 253 09:10:31 -236.641042 11.0446 BFGS: 254 09:10:32 -237.393621 10.0495 BFGS: 255 09:10:32 -238.097547 10.5114 BFGS: 256 09:10:33 -238.793889 9.8102 BFGS: 257 09:10:33 -239.469977 10.0793 BFGS: 258 09:10:34 -240.150932 9.9907 BFGS: 259 09:10:34 -240.831732 10.1933 BFGS: 260 09:10:35 -241.536788 10.1111 BFGS: 261 09:10:36 -242.248743 10.4107 BFGS: 262 09:10:36 -243.005393 10.0631 BFGS: 263 09:10:37 -243.752930 9.2123 BFGS: 264 09:10:37 -244.537803 9.5437 BFGS: 265 09:10:38 -245.343661 9.7134 BFGS: 266 09:10:39 -246.178715 9.9210 BFGS: 267 09:10:39 -247.040380 10.1077 BFGS: 268 09:10:40 -247.930943 10.2869 BFGS: 269 09:10:41 -248.850602 10.4700 BFGS: 270 09:10:41 -249.799980 10.6371 BFGS: 271 09:10:42 -250.777952 10.7954 BFGS: 272 09:10:43 -251.785750 10.9568 BFGS: 273 09:10:43 -252.825147 11.1265 BFGS: 274 09:10:43 -253.895477 11.2798 BFGS: 275 09:10:44 -254.997826 11.4464 BFGS: 276 09:10:44 -256.133345 11.6151 BFGS: 277 09:10:45 -257.306422 11.7638 BFGS: 278 09:10:45 -258.520188 11.9424 BFGS: 279 09:10:46 -259.777811 12.1040 BFGS: 280 09:10:47 -261.083780 12.2812 BFGS: 281 09:10:47 -262.442153 12.4918 BFGS: 282 09:10:47 -263.854890 12.6919 BFGS: 283 09:10:48 -265.330380 12.8691 BFGS: 284 09:10:48 -266.873030 13.2149 BFGS: 285 09:10:49 -268.490118 13.7445 BFGS: 286 09:10:50 -270.181869 14.2959 BFGS: 287 09:10:50 -271.954272 14.8852 BFGS: 288 09:10:51 -273.809900 15.4696 BFGS: 289 09:10:52 -275.753946 16.0864 BFGS: 290 09:10:53 -277.786629 16.6718 BFGS: 291 09:10:53 -279.917387 17.2764 BFGS: 292 09:10:54 -282.134918 17.7752 BFGS: 293 09:10:54 -284.471834 18.3062 BFGS: 294 09:10:55 -286.881138 18.4426 BFGS: 295 09:10:55 -289.283753 18.5760 BFGS: 296 09:10:56 -291.629147 21.7025 BFGS: 297 09:10:57 -293.784169 25.6527 BFGS: 298 09:10:57 -295.728511 29.4129 BFGS: 299 09:10:58 -297.496779 32.9209 BFGS: 300 09:10:59 -299.107069 36.1226 BFGS: 301 09:10:59 -300.544362 39.0489 BFGS: 302 09:11:01 -301.849814 41.5996 BFGS: 303 09:11:01 -303.034376 43.7930 BFGS: 304 09:11:02 -304.129247 45.5811 BFGS: 305 09:11:03 -305.151422 47.0048 BFGS: 306 09:11:04 -306.124801 48.0643 BFGS: 307 09:11:04 -307.060565 48.8000 BFGS: 308 09:11:05 -307.965937 49.2400 BFGS: 309 09:11:06 -308.851910 49.3847 BFGS: 310 09:11:06 -309.725643 49.2406 BFGS: 311 09:11:07 -310.589124 48.8274 BFGS: 312 09:11:08 -311.445019 48.1510 BFGS: 313 09:11:09 -312.293378 47.2300 BFGS: 314 09:11:10 -313.134665 46.0692 BFGS: 315 09:11:10 -313.968568 44.6677 BFGS: 316 09:11:10 -314.791857 43.0901 BFGS: 317 09:11:11 -315.601702 41.3242 BFGS: 318 09:11:12 -316.400988 39.3804 BFGS: 319 09:11:12 -317.179952 37.3137 BFGS: 320 09:11:13 -317.940979 35.1159 BFGS: 321 09:11:13 -318.678168 32.8283 BFGS: 322 09:11:13 -319.391710 30.4715 BFGS: 323 09:11:14 -320.078521 28.0784 BFGS: 324 09:11:15 -320.737627 25.6931 BFGS: 325 09:11:16 -321.371450 23.3259 BFGS: 326 09:11:16 -321.978517 21.0299 BFGS: 327 09:11:17 -322.560764 20.5822 BFGS: 328 09:11:18 -323.120234 20.6725 BFGS: 329 09:11:19 -323.660734 20.7287 BFGS: 330 09:11:20 -324.182649 20.7605 BFGS: 331 09:11:20 -324.690946 20.7647 BFGS: 332 09:11:21 -325.188090 20.7363 BFGS: 333 09:11:22 -325.676697 20.6907 BFGS: 334 09:11:22 -326.161279 20.6265 BFGS: 335 09:11:23 -326.645270 20.5588 BFGS: 336 09:11:24 -327.131299 20.5131 BFGS: 337 09:11:25 -327.547011 20.6907 BFGS: 338 09:11:26 -328.265218 20.0838 BFGS: 339 09:11:27 -328.935867 19.8644 BFGS: 340 09:11:27 -330.358632 18.7527 BFGS: 341 09:11:28 -331.964517 18.1057 BFGS: 342 09:11:28 -334.006344 17.2016 BFGS: 343 09:11:30 -336.420357 17.1078 BFGS: 344 09:11:30 -338.959257 17.9177 BFGS: 345 09:11:31 -341.573387 18.4272 BFGS: 346 09:11:32 -344.186631 18.6284 BFGS: 347 09:11:34 -346.589903 18.2952 BFGS: 348 09:11:34 -348.547816 17.3897 BFGS: 349 09:11:35 -350.182033 16.2707 BFGS: 350 09:11:36 -351.629717 17.2587 BFGS: 351 09:11:37 -352.992177 19.6456 BFGS: 352 09:11:39 -354.300174 21.4116 BFGS: 353 09:11:39 -355.547113 22.7325 BFGS: 354 09:11:40 -356.637484 23.7433 BFGS: 355 09:11:41 -357.635604 24.3676 BFGS: 356 09:11:41 -358.578712 24.6848 BFGS: 357 09:11:42 -359.481173 24.8010 BFGS: 358 09:11:43 -360.360092 24.7651 BFGS: 359 09:11:44 -361.215831 24.6419 BFGS: 360 09:11:45 -362.058573 24.4366 BFGS: 361 09:11:46 -362.884872 24.2019 BFGS: 362 09:11:47 -363.706285 23.9125 BFGS: 363 09:11:48 -364.515453 23.6318 BFGS: 364 09:11:49 -365.324549 23.3138 BFGS: 365 09:11:50 -366.115946 23.0327 BFGS: 366 09:11:51 -366.908742 22.7078 BFGS: 367 09:11:52 -367.682764 22.4437 BFGS: 368 09:11:53 -368.460229 22.1243 BFGS: 369 09:11:53 -369.219051 21.8743 BFGS: 370 09:11:54 -369.978543 21.5639 BFGS: 371 09:11:55 -370.716280 21.3119 BFGS: 372 09:11:55 -371.451633 20.9994 BFGS: 373 09:11:56 -372.165417 20.7369 BFGS: 374 09:11:58 -372.873485 20.4039 BFGS: 375 09:11:59 -373.559563 20.1019 BFGS: 376 09:12:00 -374.235503 19.7234 BFGS: 377 09:12:01 -374.887767 19.3532 BFGS: 378 09:12:02 -375.525973 18.8880 BFGS: 379 09:12:03 -376.138405 18.4151 BFGS: 380 09:12:04 -376.730584 17.8321 BFGS: 381 09:12:05 -377.292859 17.2260 BFGS: 382 09:12:05 -377.829969 16.4905 BFGS: 383 09:12:06 -378.332620 15.7382 BFGS: 384 09:12:07 -378.805533 14.8262 BFGS: 385 09:12:08 -379.239200 13.9419 BFGS: 386 09:12:09 -379.642686 13.0425 BFGS: 387 09:12:10 -380.007563 13.0672 BFGS: 388 09:12:10 -380.350970 13.0809 BFGS: 389 09:12:10 -380.668933 12.7680 BFGS: 390 09:12:11 -380.989520 12.5091 BFGS: 391 09:12:12 -381.316909 11.7572 BFGS: 392 09:12:13 -381.692149 11.1172 BFGS: 393 09:12:14 -382.124893 9.8881 BFGS: 394 09:12:15 -382.664221 8.8351 BFGS: 395 09:12:15 -383.316247 8.0823 BFGS: 396 09:12:16 -383.838917 9.8412 BFGS: 397 09:12:17 -384.259985 10.9190 BFGS: 398 09:12:18 -384.655033 10.8056 BFGS: 399 09:12:18 -384.976826 10.6600 BFGS: 400 09:12:19 -385.286121 11.1262 BFGS: 401 09:12:20 -385.610644 11.8819 BFGS: 402 09:12:21 -385.971518 12.9612 BFGS: 403 09:12:22 -386.394901 14.3420 BFGS: 404 09:12:23 -386.906524 15.9636 BFGS: 405 09:12:24 -387.463934 17.4358 BFGS: 406 09:12:25 -388.055650 18.5332 BFGS: 407 09:12:26 -388.681222 19.0027 BFGS: 408 09:12:26 -389.300711 18.7549 BFGS: 409 09:12:27 -389.905353 17.7241 BFGS: 410 09:12:28 -390.462032 16.2313 BFGS: 411 09:12:28 -391.027517 14.2937 BFGS: 412 09:12:28 -391.555705 12.4565 BFGS: 413 09:12:29 -392.137369 10.3700 BFGS: 414 09:12:30 -392.660778 8.7351 BFGS: 415 09:12:30 -393.227296 7.1342 BFGS: 416 09:12:31 -393.730013 7.0250 BFGS: 417 09:12:32 -394.232112 6.9503 BFGS: 418 09:12:32 -394.676167 6.8810 BFGS: 419 09:12:33 -395.089264 6.6537 BFGS: 420 09:12:34 -395.447686 6.3163 BFGS: 421 09:12:35 -395.764761 5.7043 BFGS: 422 09:12:36 -396.025937 4.9455 BFGS: 423 09:12:37 -396.233736 5.6373 BFGS: 424 09:12:38 -396.344735 6.1501 BFGS: 425 09:12:39 -396.558879 7.2694 BFGS: 426 09:12:40 -396.681633 6.5896 BFGS: 427 09:12:41 -396.822525 5.7919 BFGS: 428 09:12:41 -396.961451 4.4448 BFGS: 429 09:12:42 -397.253616 4.1509 BFGS: 430 09:12:42 -397.466589 5.3541 BFGS: 431 09:12:43 -397.699731 6.2816 BFGS: 432 09:12:44 -397.936340 8.0872 BFGS: 433 09:12:44 -398.173816 9.9610 BFGS: 434 09:12:44 -398.408769 11.7272 BFGS: 435 09:12:45 -398.635087 13.3242 BFGS: 436 09:12:46 -398.893886 14.9914 BFGS: 437 09:12:46 -399.151142 16.8669 BFGS: 438 09:12:47 -399.507555 18.6961 BFGS: 439 09:12:48 -399.799656 20.8796 BFGS: 440 09:12:48 -400.267663 22.8201 BFGS: 441 09:12:49 -400.648988 25.3045 BFGS: 442 09:12:49 -401.215819 26.9127 BFGS: 443 09:12:50 -401.796761 29.4424 BFGS: 444 09:12:50 -402.459918 30.2835 BFGS: 445 09:12:51 -403.226013 30.9449 BFGS: 446 09:12:52 -404.119697 30.9338 BFGS: 447 09:12:52 -405.107217 30.7750 BFGS: 448 09:12:53 -406.240026 30.1356 BFGS: 449 09:12:54 -407.354411 29.4763 BFGS: 450 09:12:55 -408.394885 31.6288 BFGS: 451 09:12:56 -409.178236 33.3131 BFGS: 452 09:12:57 -409.865418 34.2689 BFGS: 453 09:12:57 -410.529286 34.6699 BFGS: 454 09:12:58 -411.164638 34.4766 BFGS: 455 09:12:59 -411.765937 34.0251 BFGS: 456 09:13:00 -412.390063 32.7558 BFGS: 457 09:13:01 -412.859711 32.7520 BFGS: 458 09:13:02 -413.319070 32.4541 BFGS: 459 09:13:03 -413.774605 32.0819 BFGS: 460 09:13:03 -414.226154 31.4886 BFGS: 461 09:13:04 -414.670980 30.8949 BFGS: 462 09:13:05 -415.104868 30.1229 BFGS: 463 09:13:06 -415.523994 29.3469 BFGS: 464 09:13:07 -415.924611 28.4281 BFGS: 465 09:13:08 -416.304439 27.4917 BFGS: 466 09:13:08 -416.662251 26.4524 BFGS: 467 09:13:09 -416.998631 25.3832 BFGS: 468 09:13:09 -417.314075 24.2400 BFGS: 469 09:13:10 -417.611093 23.0572 BFGS: 470 09:13:10 -417.892355 21.8290 BFGS: 471 09:13:11 -418.159417 20.5615 BFGS: 472 09:13:11 -418.414719 19.2551 BFGS: 473 09:13:12 -418.660566 17.8954 BFGS: 474 09:13:12 -418.898468 16.5039 BFGS: 475 09:13:13 -419.129945 15.0541 BFGS: 476 09:13:14 -419.356400 13.5954 BFGS: 477 09:13:14 -419.578515 12.0691 BFGS: 478 09:13:15 -419.798110 10.5555 BFGS: 479 09:13:16 -420.014746 8.9461 BFGS: 480 09:13:16 -420.229920 7.3875 BFGS: 481 09:13:17 -420.442777 6.0861 BFGS: 482 09:13:18 -420.655128 5.8177 BFGS: 483 09:13:19 -420.864918 5.5511 BFGS: 484 09:13:20 -421.075236 5.2741 BFGS: 485 09:13:21 -421.282298 4.9954 BFGS: 486 09:13:21 -421.490087 5.1299 BFGS: 487 09:13:22 -421.695440 6.8457 BFGS: 488 09:13:23 -421.901578 8.6313 BFGS: 489 09:13:23 -422.107161 10.6286 BFGS: 490 09:13:24 -422.314655 12.5035 BFGS: 491 09:13:25 -422.524401 14.4319 BFGS: 492 09:13:25 -422.737340 16.2142 BFGS: 493 09:13:26 -422.953931 17.9837 BFGS: 494 09:13:26 -423.175385 19.5585 BFGS: 495 09:13:27 -423.400534 21.0960 BFGS: 496 09:13:28 -423.630450 22.3947 BFGS: 497 09:13:29 -423.862654 23.6348 BFGS: 498 09:13:29 -424.098578 24.4817 BFGS: 499 09:13:30 -424.335430 25.2287 BFGS: 500 09:13:31 -424.576293 25.4416 BFGS: 501 09:13:31 -424.815135 25.6438 BFGS: 502 09:13:32 -425.056963 24.9841 BFGS: 503 09:13:32 -425.293817 24.6610 BFGS: 504 09:13:33 -425.535474 22.9184 BFGS: 505 09:13:33 -425.766428 22.1837 BFGS: 506 09:13:34 -426.007404 19.2895 BFGS: 507 09:13:36 -426.237595 18.0254 BFGS: 508 09:13:37 -426.488523 14.1262 BFGS: 509 09:13:38 -426.744877 11.7529 BFGS: 510 09:13:38 -427.049511 10.9994 BFGS: 511 09:13:39 -427.214785 13.4812 BFGS: 512 09:13:40 -427.393352 14.7438 BFGS: 513 09:13:41 -427.497701 15.3180 BFGS: 514 09:13:42 -427.607569 13.3233 BFGS: 515 09:13:43 -427.780698 11.9623 BFGS: 516 09:13:43 -428.123664 8.3290 BFGS: 517 09:13:44 -428.553660 6.0763 BFGS: 518 09:13:44 -428.849341 5.9911 BFGS: 519 09:13:45 -429.110980 5.6346 BFGS: 520 09:13:46 -429.348453 5.0814 BFGS: 521 09:13:47 -429.554916 4.3233 BFGS: 522 09:13:47 -429.717502 3.4683 BFGS: 523 09:13:48 -429.825253 3.0601 BFGS: 524 09:13:49 -429.865258 3.3348 BFGS: 525 09:13:49 -429.875451 3.2986 BFGS: 526 09:13:50 -429.898069 3.1625 BFGS: 527 09:13:51 -429.909724 3.0338 BFGS: 528 09:13:53 -429.923799 2.9211 BFGS: 529 09:13:53 -429.941076 2.7820 BFGS: 530 09:13:54 -429.968057 2.6702 BFGS: 531 09:13:54 -429.999735 3.2088 BFGS: 532 09:13:54 -430.038517 3.6677 BFGS: 533 09:13:55 -430.093602 4.1456 BFGS: 534 09:13:56 -430.184006 4.3466 BFGS: 535 09:13:57 -430.319991 3.8680 BFGS: 536 09:13:57 -430.451254 4.0057 BFGS: 537 09:13:58 -430.520332 4.1873 BFGS: 538 09:13:58 -430.563519 3.9794 BFGS: 539 09:13:59 -430.622700 3.5104 BFGS: 540 09:14:01 -430.720191 4.4835 BFGS: 541 09:14:02 -430.914182 5.6098 BFGS: 542 09:14:02 -431.239454 5.6940 BFGS: 543 09:14:03 -431.530889 4.6411 BFGS: 544 09:14:03 -431.715652 3.5023 BFGS: 545 09:14:04 -431.834718 2.4231 BFGS: 546 09:14:05 -431.904186 1.3868 BFGS: 547 09:14:06 -431.935138 1.3047 BFGS: 548 09:14:06 -431.942951 1.4026 BFGS: 549 09:14:07 -431.950160 1.4649 BFGS: 550 09:14:07 -431.951803 1.4695 BFGS: 551 09:14:08 -431.954930 1.4105 BFGS: 552 09:14:08 -431.956141 1.3964 BFGS: 553 09:14:09 -431.961580 1.4003 BFGS: 554 09:14:10 -431.971664 1.8560 BFGS: 555 09:14:10 -431.999235 2.4087 BFGS: 556 09:14:11 -432.063343 3.2926 BFGS: 557 09:14:11 -432.176602 3.7434 BFGS: 558 09:14:11 -432.305662 3.8637 BFGS: 559 09:14:12 -432.443221 3.4776 BFGS: 560 09:14:12 -432.587320 2.7447 BFGS: 561 09:14:13 -432.708152 1.5246 BFGS: 562 09:14:13 -432.779122 0.6374 BFGS: 563 09:14:14 -432.780992 0.5334 BFGS: 564 09:14:14 -432.785389 0.1627 BFGS: 565 09:14:15 -432.785592 0.0560 BFGS: 566 09:14:16 -432.785624 0.0186 BFGS: 567 09:14:17 -432.785628 0.0097 BFGS: 568 09:14:17 -432.785629 0.0023 BFGS: 569 09:14:18 -432.785629 0.0006 BFGS: 570 09:14:19 -432.785629 0.0002 BFGS: 571 09:14:19 -432.785629 0.0001 BFGS: 572 09:14:20 -432.785629 0.0000 BFGS: 573 09:14:20 -432.785629 0.0000 BFGS: 574 09:14:21 -432.785629 0.0000 BFGS: 575 09:14:21 -432.785629 0.0000 BFGS: 576 09:14:22 -432.785629 0.0000 BFGS: 577 09:14:22 -432.785629 0.0000 BFGS: 578 09:14:23 -432.785629 0.0000 BFGS: 579 09:14:23 -432.785629 0.0000 BFGS: 580 09:14:24 -432.785629 0.0000 BFGS: 581 09:14:24 -432.785629 0.0000 BFGS: 582 09:14:25 -432.785629 0.0000 BFGS: 583 09:14:26 -432.785629 0.0000 BFGS: 584 09:14:26 -432.785629 0.0000 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.