element(s): ['B', 'H'] AFLOW prototype label: AB3_aP16_2_2i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5487', '0.80366156', '0.5962881', '80.4992', '85.5356', '90.0278', '0.53821409', '0.86518336', '0.49004517', '0.95832191', '0.36326236', '0.52455704', '0.62748868', '0.83368584', '0.26979578', '0.8614994', '0.29545777', '0.7437271', '0.50009203', '0.71732336', '0.69557543', '0.99899926', '0.24784338', '0.33963375', '0.60830984', '0.032911325', '0.59611707', '0.89631399', '0.55399972', '0.38834277'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.53821409 0.86518336 0.49004517] [0.95832191 0.36326236 0.52455704] [0.62748868 0.83368584 0.26979578] [0.8614994 0.29545777 0.7437271 ] [0.50009203 0.71732336 0.69557543] [0.99899926 0.24784338 0.33963375] [0.60830984 0.03291132 0.59611707] [0.89631399 0.55399972 0.38834277]] spacegroup = 2 cell = [[7.5487, 0, 0], [-0.0029435234988668, 6.0665992858989, 0], [0.35037187211991, 0.74314435854323, 4.4255821598511]] ========================================= Step Time Energy fmax BFGS: 0 13:16:06 -55.735338 12.382944 BFGS: 1 13:16:06 -60.225414 12.350732 BFGS: 2 13:16:06 -63.274055 9.682387 BFGS: 3 13:16:06 -64.917326 4.194356 BFGS: 4 13:16:06 -64.463734 13.339801 BFGS: 5 13:16:06 -64.371517 14.622092 BFGS: 6 13:16:06 -64.313851 16.326755 BFGS: 7 13:16:06 -64.705104 6.532206 BFGS: 8 13:16:06 -64.085536 19.111631 BFGS: 9 13:16:06 -65.017730 7.375124 BFGS: 10 13:16:07 -64.892140 9.312533 BFGS: 11 13:16:07 -64.656972 7.225782 BFGS: 12 13:16:08 -65.067776 6.231187 BFGS: 13 13:16:08 -65.146586 4.691689 BFGS: 14 13:16:09 -65.108397 5.411309 BFGS: 15 13:16:09 -65.059618 6.010478 BFGS: 16 13:16:09 -65.124859 6.573668 BFGS: 17 13:16:10 -64.681694 9.272843 BFGS: 18 13:16:11 -65.352760 1.341214 BFGS: 19 13:16:11 -65.390987 0.562133 BFGS: 20 13:16:11 -65.396140 0.156108 BFGS: 21 13:16:12 -65.400487 0.291314 BFGS: 22 13:16:12 -65.417823 1.206786 BFGS: 23 13:16:13 -65.451921 2.451063 BFGS: 24 13:16:13 -65.487037 3.380990 BFGS: 25 13:16:14 -65.523348 4.093923 BFGS: 26 13:16:15 -65.563226 4.568426 BFGS: 27 13:16:15 -65.611771 4.761352 BFGS: 28 13:16:16 -65.673848 4.655974 BFGS: 29 13:16:16 -65.759830 4.186946 BFGS: 30 13:16:17 -65.874612 3.424555 BFGS: 31 13:16:17 -66.004211 3.299591 BFGS: 32 13:16:18 -66.155374 3.219784 BFGS: 33 13:16:19 -66.310517 3.160031 BFGS: 34 13:16:19 -66.468289 3.161217 BFGS: 35 13:16:19 -66.636213 3.199348 BFGS: 36 13:16:20 -66.813690 3.345293 BFGS: 37 13:16:21 -67.005451 3.594520 BFGS: 38 13:16:21 -67.197037 3.960588 BFGS: 39 13:16:21 -67.387835 4.396469 BFGS: 40 13:16:21 -67.577640 4.914061 BFGS: 41 13:16:21 -67.764057 5.551696 BFGS: 42 13:16:21 -67.946263 6.220203 BFGS: 43 13:16:22 -68.125467 6.900402 BFGS: 44 13:16:22 -68.293866 7.662385 BFGS: 45 13:16:22 -68.543277 8.082543 BFGS: 46 13:16:22 -68.797533 8.680030 BFGS: 47 13:16:22 -69.231523 9.400435 BFGS: 48 13:16:23 -69.947840 10.220195 BFGS: 49 13:16:23 -71.065215 11.532984 BFGS: 50 13:16:23 -72.905053 15.636423 BFGS: 51 13:16:24 -75.922635 20.545686 BFGS: 52 13:16:24 -77.923687 21.460538 BFGS: 53 13:16:24 -79.772833 12.502506 BFGS: 54 13:16:25 -81.930914 17.211055 BFGS: 55 13:16:25 -84.941575 17.860844 BFGS: 56 13:16:25 -80.783064 109.444167 BFGS: 57 13:16:26 -86.104154 17.876602 BFGS: 58 13:16:26 -86.596989 17.625576 BFGS: 59 13:16:26 -87.436797 16.529257 BFGS: 60 13:16:26 -88.210648 15.502513 BFGS: 61 13:16:26 -88.997593 17.437904 BFGS: 62 13:16:27 -89.908549 18.711650 BFGS: 63 13:16:27 -91.101010 15.622250 BFGS: 64 13:16:27 -92.494202 13.261381 BFGS: 65 13:16:28 -93.547173 9.125399 BFGS: 66 13:16:28 -94.258168 10.133581 BFGS: 67 13:16:28 -95.077236 13.656881 BFGS: 68 13:16:29 -95.883747 18.037089 BFGS: 69 13:16:29 -96.787308 26.033383 BFGS: 70 13:16:29 -97.343756 43.988351 BFGS: 71 13:16:30 -98.029215 37.061285 BFGS: 72 13:16:30 -99.147644 34.156151 BFGS: 73 13:16:31 -100.074557 33.602056 BFGS: 74 13:16:31 -100.983791 33.335129 BFGS: 75 13:16:31 -101.800916 32.879740 BFGS: 76 13:16:32 -102.684464 32.376729 BFGS: 77 13:16:32 -104.735777 33.359779 BFGS: 78 13:16:32 -106.457428 28.595748 BFGS: 79 13:16:33 -107.841577 27.536029 BFGS: 80 13:16:33 -108.904074 24.509000 BFGS: 81 13:16:33 -109.803568 24.220648 BFGS: 82 13:16:33 -110.717674 22.994001 BFGS: 83 13:16:33 -111.655981 21.121192 BFGS: 84 13:16:34 -112.729191 19.711367 BFGS: 85 13:16:34 -114.868942 18.863353 BFGS: 86 13:16:34 -118.139830 20.667283 BFGS: 87 13:16:34 -118.234024 47.725099 BFGS: 88 13:16:34 -119.750438 12.138069 BFGS: 89 13:16:34 -119.944684 19.500887 BFGS: 90 13:16:34 -120.789919 13.749411 BFGS: 91 13:16:34 -121.059376 5.343615 BFGS: 92 13:16:34 -121.265149 5.236431 BFGS: 93 13:16:35 -121.471279 3.390282 BFGS: 94 13:16:35 -121.602138 1.958618 BFGS: 95 13:16:35 -121.689476 2.041009 BFGS: 96 13:16:35 -121.755803 2.215483 BFGS: 97 13:16:35 -121.820553 2.767484 BFGS: 98 13:16:35 -121.887493 3.396988 BFGS: 99 13:16:35 -121.955773 3.932794 BFGS: 100 13:16:35 -122.028468 4.559896 BFGS: 101 13:16:35 -122.110270 5.447837 BFGS: 102 13:16:35 -122.203369 6.202418 BFGS: 103 13:16:36 -122.312631 6.759394 BFGS: 104 13:16:36 -122.435209 7.246081 BFGS: 105 13:16:36 -122.570565 7.532590 BFGS: 106 13:16:36 -122.711958 7.780951 BFGS: 107 13:16:36 -122.858762 7.746458 BFGS: 108 13:16:37 -122.995646 7.938741 BFGS: 109 13:16:37 -123.142218 7.211904 BFGS: 110 13:16:37 -123.251767 7.990793 BFGS: 111 13:16:37 -123.378321 7.385071 BFGS: 112 13:16:37 -123.485119 7.420951 BFGS: 113 13:16:37 -123.591955 7.200231 BFGS: 114 13:16:37 -123.694057 7.117856 BFGS: 115 13:16:37 -123.796264 7.043566 BFGS: 116 13:16:37 -123.898662 7.197766 BFGS: 117 13:16:37 -123.999165 7.355376 BFGS: 118 13:16:37 -124.099021 7.608656 BFGS: 119 13:16:37 -124.179574 8.879031 BFGS: 120 13:16:37 -124.311426 8.832535 BFGS: 121 13:16:37 -124.469382 9.163456 BFGS: 122 13:16:37 -124.677642 9.720663 BFGS: 123 13:16:37 -124.949291 10.713043 BFGS: 124 13:16:37 -125.320833 12.201504 BFGS: 125 13:16:37 -125.847009 14.320510 BFGS: 126 13:16:38 -126.639784 17.599564 BFGS: 127 13:16:38 -127.886827 21.871136 BFGS: 128 13:16:38 -129.427646 22.501879 BFGS: 129 13:16:38 -130.070606 17.332834 BFGS: 130 13:16:38 -130.669884 10.979128 BFGS: 131 13:16:38 -131.114385 8.941809 BFGS: 132 13:16:38 -131.477920 7.498128 BFGS: 133 13:16:38 -131.789814 7.487666 BFGS: 134 13:16:38 -132.072730 8.031842 BFGS: 135 13:16:38 -132.352312 8.647501 BFGS: 136 13:16:38 -132.626640 9.091351 BFGS: 137 13:16:38 -132.905357 9.433164 BFGS: 138 13:16:38 -133.184476 9.747165 BFGS: 139 13:16:38 -133.471928 10.095704 BFGS: 140 13:16:38 -133.764471 10.498374 BFGS: 141 13:16:38 -134.066203 10.930540 BFGS: 142 13:16:38 -134.368598 11.370924 BFGS: 143 13:16:38 -134.673410 11.776392 BFGS: 144 13:16:38 -134.979277 12.138420 BFGS: 145 13:16:38 -135.286327 12.423290 BFGS: 146 13:16:38 -135.592721 12.586604 BFGS: 147 13:16:38 -135.895997 12.662906 BFGS: 148 13:16:38 -136.193459 12.650466 BFGS: 149 13:16:38 -136.482534 12.592206 BFGS: 150 13:16:38 -136.761996 12.476398 BFGS: 151 13:16:38 -137.030584 12.363021 BFGS: 152 13:16:38 -137.288338 12.236208 BFGS: 153 13:16:38 -137.536021 12.178553 BFGS: 154 13:16:38 -137.775255 12.160229 BFGS: 155 13:16:38 -138.008966 12.259329 BFGS: 156 13:16:38 -138.239309 12.607719 BFGS: 157 13:16:39 -138.469417 13.427516 BFGS: 158 13:16:39 -138.700028 14.328247 BFGS: 159 13:16:39 -138.934621 15.284530 BFGS: 160 13:16:39 -139.176035 16.253873 BFGS: 161 13:16:39 -139.427841 17.264030 BFGS: 162 13:16:39 -139.694662 18.260159 BFGS: 163 13:16:39 -139.982917 19.263550 BFGS: 164 13:16:39 -140.299452 20.199449 BFGS: 165 13:16:39 -140.653729 21.111888 BFGS: 166 13:16:39 -141.053585 21.886554 BFGS: 167 13:16:40 -141.511303 22.637872 BFGS: 168 13:16:40 -142.032938 23.131998 BFGS: 169 13:16:40 -142.636643 23.675107 BFGS: 170 13:16:40 -143.320824 23.755119 BFGS: 171 13:16:41 -144.120222 24.180268 BFGS: 172 13:16:41 -144.999809 23.332917 BFGS: 173 13:16:41 -145.697426 22.209082 BFGS: 174 13:16:42 -146.902678 21.481320 BFGS: 175 13:16:42 -148.211294 21.415085 BFGS: 176 13:16:42 -149.683501 21.266349 BFGS: 177 13:16:42 -151.360018 21.288129 BFGS: 178 13:16:43 -153.282184 21.336369 BFGS: 179 13:16:43 -155.525641 21.575747 BFGS: 180 13:16:43 -158.201189 21.983790 BFGS: 181 13:16:44 -161.487829 22.695587 BFGS: 182 13:16:44 -165.573191 23.717508 BFGS: 183 13:16:44 -169.757144 24.412655 BFGS: 184 13:16:45 -171.933323 20.634492 BFGS: 185 13:16:45 -173.602393 13.604208 BFGS: 186 13:16:45 -174.735787 17.923216 BFGS: 187 13:16:45 -175.644720 15.381865 BFGS: 188 13:16:45 -176.425823 20.579988 BFGS: 189 13:16:45 -177.185312 21.833026 BFGS: 190 13:16:45 -177.967035 24.089335 BFGS: 191 13:16:45 -178.776343 25.965842 BFGS: 192 13:16:45 -179.596857 28.126942 BFGS: 193 13:16:45 -180.424201 30.362463 BFGS: 194 13:16:45 -181.255364 32.737444 BFGS: 195 13:16:45 -182.087566 35.108260 BFGS: 196 13:16:45 -182.914717 37.529504 BFGS: 197 13:16:45 -183.729219 39.790012 BFGS: 198 13:16:45 -184.517879 42.094670 BFGS: 199 13:16:46 -185.270098 43.711099 BFGS: 200 13:16:46 -185.970026 45.983194 BFGS: 201 13:16:46 -186.618865 45.842270 BFGS: 202 13:16:46 -187.206434 49.873867 BFGS: 203 13:16:46 -187.761369 46.261031 BFGS: 204 13:16:46 -188.276706 50.316357 BFGS: 205 13:16:46 -188.782642 49.645783 BFGS: 206 13:16:46 -189.289654 51.055710 BFGS: 207 13:16:46 -189.807465 51.578350 BFGS: 208 13:16:46 -190.345011 52.443477 BFGS: 209 13:16:46 -190.903120 53.061650 BFGS: 210 13:16:46 -191.489877 53.695022 BFGS: 211 13:16:46 -192.100585 54.134114 BFGS: 212 13:16:46 -192.742923 54.480010 BFGS: 213 13:16:46 -193.408609 54.638989 BFGS: 214 13:16:46 -194.106306 54.667901 BFGS: 215 13:16:46 -194.823565 54.535812 BFGS: 216 13:16:46 -195.569451 54.306441 BFGS: 217 13:16:46 -196.328942 53.973099 BFGS: 218 13:16:46 -197.109812 53.566298 BFGS: 219 13:16:46 -197.896370 53.134998 BFGS: 220 13:16:46 -198.691186 52.681422 BFGS: 221 13:16:46 -199.485814 52.244423 BFGS: 222 13:16:46 -200.280379 51.820178 BFGS: 223 13:16:46 -201.071319 51.399203 BFGS: 224 13:16:47 -201.858663 50.990061 BFGS: 225 13:16:47 -202.640077 50.583341 BFGS: 226 13:16:47 -203.416485 50.186686 BFGS: 227 13:16:47 -204.182286 49.763630 BFGS: 228 13:16:47 -204.941617 49.342320 BFGS: 229 13:16:47 -205.687151 48.867673 BFGS: 230 13:16:47 -206.422333 48.377691 BFGS: 231 13:16:47 -207.139942 47.765634 BFGS: 232 13:16:47 -207.847420 47.147091 BFGS: 233 13:16:47 -208.532081 46.743538 BFGS: 234 13:16:47 -209.209909 46.971886 BFGS: 235 13:16:47 -209.863226 47.230990 BFGS: 236 13:16:48 -210.518208 47.225541 BFGS: 237 13:16:48 -211.153208 47.311911 BFGS: 238 13:16:48 -211.796767 47.103899 BFGS: 239 13:16:48 -212.430766 46.996085 BFGS: 240 13:16:48 -213.079697 46.593024 BFGS: 241 13:16:49 -213.726793 46.281525 BFGS: 242 13:16:49 -214.392426 45.617062 BFGS: 243 13:16:49 -215.061738 45.037642 BFGS: 244 13:16:49 -215.751431 43.966712 BFGS: 245 13:16:50 -216.445727 44.552447 BFGS: 246 13:16:50 -217.164783 45.920510 BFGS: 247 13:16:50 -217.889987 47.116940 BFGS: 248 13:16:50 -218.664580 47.907746 BFGS: 249 13:16:51 -219.496528 47.997551 BFGS: 250 13:16:51 -220.546200 46.648018 BFGS: 251 13:16:51 -221.841685 43.755330 BFGS: 252 13:16:51 -223.431991 39.797718 BFGS: 253 13:16:52 -224.862328 36.604216 BFGS: 254 13:16:52 -226.188869 34.741853 BFGS: 255 13:16:52 -227.272542 34.081715 BFGS: 256 13:16:52 -228.280685 34.411323 BFGS: 257 13:16:53 -229.274539 35.116632 BFGS: 258 13:16:53 -230.286169 35.932010 BFGS: 259 13:16:53 -231.296110 36.275406 BFGS: 260 13:16:53 -232.277613 35.624276 BFGS: 261 13:16:54 -233.176616 33.211971 BFGS: 262 13:16:54 -233.946760 28.670480 BFGS: 263 13:16:54 -234.589901 22.673044 BFGS: 264 13:16:54 -235.193144 17.370033 BFGS: 265 13:16:54 -235.837163 14.187507 BFGS: 266 13:16:54 -236.509019 11.477548 BFGS: 267 13:16:54 -237.074259 9.864804 BFGS: 268 13:16:54 -237.561747 8.746554 BFGS: 269 13:16:55 -238.023291 7.809711 BFGS: 270 13:16:55 -238.473538 7.557097 BFGS: 271 13:16:55 -238.917047 8.529201 BFGS: 272 13:16:55 -239.356256 9.438898 BFGS: 273 13:16:55 -239.792193 10.287967 BFGS: 274 13:16:55 -240.225602 11.088525 BFGS: 275 13:16:55 -240.657378 11.850878 BFGS: 276 13:16:55 -241.088527 12.577575 BFGS: 277 13:16:55 -241.519569 13.274470 BFGS: 278 13:16:55 -241.951247 13.936169 BFGS: 279 13:16:56 -242.384368 14.564166 BFGS: 280 13:16:56 -242.818474 15.156869 BFGS: 281 13:16:56 -243.253807 15.694030 BFGS: 282 13:16:56 -243.690228 16.181385 BFGS: 283 13:16:56 -244.127108 16.597236 BFGS: 284 13:16:56 -244.563988 16.942118 BFGS: 285 13:16:56 -244.999873 17.195791 BFGS: 286 13:16:56 -245.433948 17.356191 BFGS: 287 13:16:57 -245.865100 17.411949 BFGS: 288 13:16:57 -246.292337 17.363461 BFGS: 289 13:16:57 -246.713851 17.212685 BFGS: 290 13:16:57 -247.129529 16.966837 BFGS: 291 13:16:57 -247.538453 16.636847 BFGS: 292 13:16:57 -247.940872 16.239476 BFGS: 293 13:16:57 -248.337417 15.798026 BFGS: 294 13:16:57 -248.729037 15.336832 BFGS: 295 13:16:57 -249.117806 15.525247 BFGS: 296 13:16:57 -249.506253 16.004777 BFGS: 297 13:16:57 -249.897300 16.492401 BFGS: 298 13:16:57 -250.295065 16.995208 BFGS: 299 13:16:58 -250.701500 17.497338 BFGS: 300 13:16:58 -251.120646 17.993030 BFGS: 301 13:16:58 -251.552582 18.487066 BFGS: 302 13:16:58 -251.998241 18.955714 BFGS: 303 13:16:58 -252.454662 19.402944 BFGS: 304 13:16:59 -252.919255 19.822107 BFGS: 305 13:16:59 -253.390567 20.210134 BFGS: 306 13:16:59 -253.865193 20.568501 BFGS: 307 13:16:59 -254.341399 20.904681 BFGS: 308 13:16:59 -254.818355 21.209527 BFGS: 309 13:17:00 -255.295309 21.490084 BFGS: 310 13:17:00 -255.771059 21.749447 BFGS: 311 13:17:00 -256.247079 21.963768 BFGS: 312 13:17:00 -256.723995 22.119335 BFGS: 313 13:17:01 -257.203174 22.218482 BFGS: 314 13:17:01 -257.682994 22.245834 BFGS: 315 13:17:01 -258.166334 22.170931 BFGS: 316 13:17:01 -258.656881 21.997491 BFGS: 317 13:17:01 -259.148344 21.698451 BFGS: 318 13:17:02 -259.652119 21.291288 BFGS: 319 13:17:02 -260.156043 20.746261 BFGS: 320 13:17:02 -260.678407 20.109948 BFGS: 321 13:17:02 -261.200812 19.361720 BFGS: 322 13:17:03 -261.745602 18.542916 BFGS: 323 13:17:03 -262.297861 17.687406 BFGS: 324 13:17:03 -262.850910 16.853719 BFGS: 325 13:17:03 -263.411842 16.069064 BFGS: 326 13:17:04 -263.982451 15.370194 BFGS: 327 13:17:04 -264.565050 14.793624 BFGS: 328 13:17:04 -265.159343 15.187651 BFGS: 329 13:17:04 -265.766933 15.571826 BFGS: 330 13:17:04 -266.387937 15.950669 BFGS: 331 13:17:05 -267.022768 16.307033 BFGS: 332 13:17:05 -267.672533 16.759178 BFGS: 333 13:17:05 -268.336225 18.086529 BFGS: 334 13:17:05 -269.016210 19.380137 BFGS: 335 13:17:06 -269.710553 20.583248 BFGS: 336 13:17:06 -270.421506 21.694760 BFGS: 337 13:17:06 -271.147694 22.635345 BFGS: 338 13:17:06 -271.889331 23.416331 BFGS: 339 13:17:07 -272.644816 23.951793 BFGS: 340 13:17:07 -273.415493 24.265724 BFGS: 341 13:17:07 -274.194782 25.360309 BFGS: 342 13:17:07 -274.991077 26.756561 BFGS: 343 13:17:08 -275.792606 28.022650 BFGS: 344 13:17:08 -276.612162 29.081388 BFGS: 345 13:17:08 -277.429751 29.997217 BFGS: 346 13:17:08 -278.267206 30.640795 BFGS: 347 13:17:08 -279.087872 31.207484 BFGS: 348 13:17:09 -279.927772 31.475360 BFGS: 349 13:17:09 -280.743385 31.770690 BFGS: 350 13:17:09 -281.573172 31.783196 BFGS: 351 13:17:09 -282.378391 31.869977 BFGS: 352 13:17:10 -283.190148 31.748265 BFGS: 353 13:17:10 -283.985722 31.723517 BFGS: 354 13:17:10 -284.782481 31.563963 BFGS: 355 13:17:10 -285.570103 31.474601 BFGS: 356 13:17:11 -286.359068 31.270609 BFGS: 357 13:17:11 -287.142068 31.099641 BFGS: 358 13:17:11 -287.923280 30.827680 BFGS: 359 13:17:11 -288.696497 30.537659 BFGS: 360 13:17:12 -289.465853 30.143327 BFGS: 361 13:17:12 -290.228060 29.675949 BFGS: 362 13:17:12 -290.985202 29.069865 BFGS: 363 13:17:12 -291.733460 28.346202 BFGS: 364 13:17:13 -292.475408 27.458304 BFGS: 365 13:17:13 -293.207321 26.427189 BFGS: 366 13:17:13 -293.931423 25.233985 BFGS: 367 13:17:14 -294.646959 23.891339 BFGS: 368 13:17:14 -295.355264 22.386947 BFGS: 369 13:17:14 -296.057039 21.076812 BFGS: 370 13:17:14 -296.752877 21.711451 BFGS: 371 13:17:15 -297.443419 22.408127 BFGS: 372 13:17:15 -298.131379 23.030333 BFGS: 373 13:17:15 -298.814662 23.743259 BFGS: 374 13:17:16 -299.497194 24.342786 BFGS: 375 13:17:16 -300.177423 25.073219 BFGS: 376 13:17:16 -300.860683 25.652681 BFGS: 377 13:17:17 -301.540442 26.403534 BFGS: 378 13:17:17 -302.226181 26.946236 BFGS: 379 13:17:17 -302.912879 27.696150 BFGS: 380 13:17:17 -303.601663 28.206314 BFGS: 381 13:17:18 -304.294936 28.944531 BFGS: 382 13:17:18 -304.991315 29.515605 BFGS: 383 13:17:18 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703 13:18:38 -431.507201 12.402962 BFGS: 704 13:18:38 -431.559484 12.744359 BFGS: 705 13:18:38 -431.608615 13.046404 BFGS: 706 13:18:38 -431.654122 13.386156 BFGS: 707 13:18:39 -431.707872 13.609217 BFGS: 708 13:18:39 -431.760460 13.913212 BFGS: 709 13:18:39 -431.835411 14.108620 BFGS: 710 13:18:39 -431.920878 14.246694 BFGS: 711 13:18:39 -432.039186 14.366124 BFGS: 712 13:18:39 -432.182925 14.294680 BFGS: 713 13:18:40 -432.372844 14.161777 BFGS: 714 13:18:40 -432.610855 13.670135 BFGS: 715 13:18:40 -432.926191 12.836677 BFGS: 716 13:18:40 -433.206254 12.703963 BFGS: 717 13:18:40 -433.505574 12.298405 BFGS: 718 13:18:40 -433.716292 11.947586 BFGS: 719 13:18:41 -433.893676 10.707623 BFGS: 720 13:18:41 -434.056420 9.770045 BFGS: 721 13:18:41 -434.273375 9.607770 BFGS: 722 13:18:41 -434.470293 10.390823 BFGS: 723 13:18:41 -434.665371 10.287596 BFGS: 724 13:18:41 -434.843108 10.185970 BFGS: 725 13:18:42 -435.022715 9.939353 BFGS: 726 13:18:42 -435.197933 9.570789 BFGS: 727 13:18:42 -435.371286 9.059093 BFGS: 728 13:18:42 -435.537302 8.400255 BFGS: 729 13:18:42 -435.690759 7.564532 BFGS: 730 13:18:42 -435.828682 6.573155 BFGS: 731 13:18:43 -435.935195 5.834800 BFGS: 732 13:18:43 -436.013765 7.259021 BFGS: 733 13:18:43 -436.118674 7.300102 BFGS: 734 13:18:43 -436.212052 8.064790 BFGS: 735 13:18:43 -436.338392 8.781158 BFGS: 736 13:18:43 -436.438159 9.054082 BFGS: 737 13:18:44 -436.538172 9.458643 BFGS: 738 13:18:44 -436.658151 10.087812 BFGS: 739 13:18:44 -436.763073 10.764906 BFGS: 740 13:18:44 -436.911130 10.635596 BFGS: 741 13:18:44 -437.033194 10.443369 BFGS: 742 13:18:44 -437.138901 10.237818 BFGS: 743 13:18:45 -437.229536 9.952239 BFGS: 744 13:18:45 -437.304522 9.663116 BFGS: 745 13:18:45 -437.366356 9.572543 BFGS: 746 13:18:45 -437.418239 9.464910 BFGS: 747 13:18:45 -437.467370 9.583839 BFGS: 748 13:18:45 -437.519440 9.473343 BFGS: 749 13:18:46 -437.583044 9.658862 BFGS: 750 13:18:46 -437.670551 9.912191 BFGS: 751 13:18:46 -437.784978 10.004581 BFGS: 752 13:18:46 -437.914672 10.517549 BFGS: 753 13:18:46 -438.057166 10.403912 BFGS: 754 13:18:46 -438.217868 10.657721 BFGS: 755 13:18:47 -438.385389 10.646565 BFGS: 756 13:18:47 -438.567279 10.640272 BFGS: 757 13:18:47 -438.754781 10.539761 BFGS: 758 13:18:47 -438.955632 10.368829 BFGS: 759 13:18:47 -439.157199 10.455462 BFGS: 760 13:18:47 -439.375121 10.140993 BFGS: 761 13:18:48 -439.584135 10.332834 BFGS: 762 13:18:48 -439.809991 9.901559 BFGS: 763 13:18:48 -440.018395 9.955825 BFGS: 764 13:18:48 -440.239829 9.558275 BFGS: 765 13:18:48 -440.434850 9.408829 BFGS: 766 13:18:49 -440.643615 9.099148 BFGS: 767 13:18:49 -440.816856 8.725416 BFGS: 768 13:18:49 -441.000207 8.438688 BFGS: 769 13:18:49 -441.157857 8.104747 BFGS: 770 13:18:49 -441.314024 8.012283 BFGS: 771 13:18:49 -441.453229 7.571986 BFGS: 772 13:18:50 -441.591843 8.250745 BFGS: 773 13:18:50 -441.697693 7.231296 BFGS: 774 13:18:50 -441.809266 7.406456 BFGS: 775 13:18:50 -441.892554 7.229163 BFGS: 776 13:18:50 -441.973912 7.019527 BFGS: 777 13:18:50 -442.034468 7.038366 BFGS: 778 13:18:51 -442.073274 7.151546 BFGS: 779 13:18:51 -442.096927 7.239588 BFGS: 780 13:18:51 -442.130963 7.384734 BFGS: 781 13:18:51 -442.170863 7.558298 BFGS: 782 13:18:51 -442.246810 7.574347 BFGS: 783 13:18:52 -442.315665 7.490849 BFGS: 784 13:18:52 -442.384550 7.381091 BFGS: 785 13:18:52 -442.456720 7.260896 BFGS: 786 13:18:52 -442.531875 7.139141 BFGS: 787 13:18:52 -442.609978 7.009961 BFGS: 788 13:18:52 -442.690996 6.884497 BFGS: 789 13:18:53 -442.774673 6.751288 BFGS: 790 13:18:53 -442.860967 6.691293 BFGS: 791 13:18:53 -442.949773 6.641390 BFGS: 792 13:18:53 -443.040872 6.588367 BFGS: 793 13:18:53 -443.134110 6.528904 BFGS: 794 13:18:53 -443.229121 6.461978 BFGS: 795 13:18:54 -443.326670 6.392674 BFGS: 796 13:18:54 -443.425791 6.318766 BFGS: 797 13:18:54 -443.526864 6.244178 BFGS: 798 13:18:54 -443.628532 6.157935 BFGS: 799 13:18:54 -443.732428 6.069099 BFGS: 800 13:18:54 -443.836192 5.975748 BFGS: 801 13:18:55 -443.942507 5.874771 BFGS: 802 13:18:55 -444.047295 5.767310 BFGS: 803 13:18:55 -444.155406 5.655424 BFGS: 804 13:18:55 -444.259072 5.532444 BFGS: 805 13:18:55 -444.368951 5.409129 BFGS: 806 13:18:56 -444.468664 5.268561 BFGS: 807 13:18:56 -444.576589 5.134072 BFGS: 808 13:18:56 -444.674206 4.979687 BFGS: 809 13:18:56 -444.776724 4.826651 BFGS: 810 13:18:56 -444.872931 4.656551 BFGS: 811 13:18:56 -444.969678 4.485660 BFGS: 812 13:18:57 -445.061193 4.302473 BFGS: 813 13:18:57 -445.151765 4.115392 BFGS: 814 13:18:57 -445.236961 3.917743 BFGS: 815 13:18:57 -445.321232 3.710607 BFGS: 816 13:18:57 -445.398955 3.502628 BFGS: 817 13:18:57 -445.476714 3.276216 BFGS: 818 13:18:58 -445.546020 3.067883 BFGS: 819 13:18:58 -445.615940 2.818458 BFGS: 820 13:18:58 -445.676089 2.599638 BFGS: 821 13:18:58 -445.737050 2.399579 BFGS: 822 13:18:58 -445.788153 2.227332 BFGS: 823 13:18:59 -445.838250 2.026322 BFGS: 824 13:18:59 -445.879512 1.808366 BFGS: 825 13:18:59 -445.917882 1.643125 BFGS: 826 13:18:59 -445.947773 1.760267 BFGS: 827 13:18:59 -445.973644 1.812143 BFGS: 828 13:18:59 -445.992322 1.885162 BFGS: 829 13:19:00 -446.005195 1.914782 BFGS: 830 13:19:00 -446.012596 1.935784 BFGS: 831 13:19:00 -446.018154 1.988649 BFGS: 832 13:19:00 -446.026589 1.954342 BFGS: 833 13:19:00 -446.045505 1.704401 BFGS: 834 13:19:00 -446.052789 1.426216 BFGS: 835 13:19:01 -446.061318 1.323535 BFGS: 836 13:19:01 -446.074627 1.305042 BFGS: 837 13:19:01 -446.102172 1.112593 BFGS: 838 13:19:01 -446.118480 1.089937 BFGS: 839 13:19:01 -446.130955 1.151822 BFGS: 840 13:19:01 -446.139665 1.060776 BFGS: 841 13:19:02 -446.146758 0.950355 BFGS: 842 13:19:02 -446.148985 0.905934 BFGS: 843 13:19:02 -446.149842 0.922989 BFGS: 844 13:19:02 -446.150278 0.960342 BFGS: 845 13:19:02 -446.150435 0.994910 BFGS: 846 13:19:03 -446.150620 1.024522 BFGS: 847 13:19:03 -446.150878 1.064752 BFGS: 848 13:19:03 -446.151318 1.080558 BFGS: 849 13:19:03 -446.151984 1.089909 BFGS: 850 13:19:03 -446.152925 1.031102 BFGS: 851 13:19:03 -446.154225 0.940377 BFGS: 852 13:19:04 -446.156879 0.873010 BFGS: 853 13:19:04 -446.161724 0.997106 BFGS: 854 13:19:04 -446.168554 1.131430 BFGS: 855 13:19:04 -446.175660 1.221663 BFGS: 856 13:19:04 -446.182959 1.302733 BFGS: 857 13:19:04 -446.190333 1.388578 BFGS: 858 13:19:05 -446.197682 1.490502 BFGS: 859 13:19:05 -446.205124 1.599230 BFGS: 860 13:19:05 -446.212813 1.702287 BFGS: 861 13:19:05 -446.220901 1.787463 BFGS: 862 13:19:05 -446.230168 1.877910 BFGS: 863 13:19:06 -446.241035 1.936291 BFGS: 864 13:19:06 -446.254019 1.937231 BFGS: 865 13:19:06 -446.267983 2.279266 BFGS: 866 13:19:06 -446.281707 2.664756 BFGS: 867 13:19:06 -446.294119 2.981052 BFGS: 868 13:19:06 -446.306194 3.433704 BFGS: 869 13:19:07 -446.314299 3.537728 BFGS: 870 13:19:07 -446.325153 4.093482 BFGS: 871 13:19:07 -446.330533 4.188431 BFGS: 872 13:19:07 -446.337699 4.488020 BFGS: 873 13:19:07 -446.342656 4.738615 BFGS: 874 13:19:07 -446.347295 5.086663 BFGS: 875 13:19:08 -446.350784 5.329002 BFGS: 876 13:19:08 -446.354444 5.620581 BFGS: 877 13:19:08 -446.357882 5.755767 BFGS: 878 13:19:08 -446.361884 5.910354 BFGS: 879 13:19:08 -446.365943 5.974420 BFGS: 880 13:19:09 -446.370471 6.034817 BFGS: 881 13:19:09 -446.375168 6.049615 BFGS: 882 13:19:09 -446.380180 6.043308 BFGS: 883 13:19:09 -446.385429 6.009728 BFGS: 884 13:19:09 -446.390985 5.954807 BFGS: 885 13:19:09 -446.396836 5.879398 BFGS: 886 13:19:10 -446.403055 5.787968 BFGS: 887 13:19:10 -446.409549 5.669390 BFGS: 888 13:19:10 -446.416622 5.546079 BFGS: 889 13:19:10 -446.423898 5.392461 BFGS: 890 13:19:10 -446.432162 5.253178 BFGS: 891 13:19:10 -446.439967 5.034293 BFGS: 892 13:19:11 -446.449912 4.894194 BFGS: 893 13:19:11 -446.458750 4.619632 BFGS: 894 13:19:11 -446.470784 4.558952 BFGS: 895 13:19:11 -446.481571 4.513782 BFGS: 896 13:19:11 -446.497336 4.342669 BFGS: 897 13:19:11 -446.511091 4.237325 BFGS: 898 13:19:12 -446.530311 3.981511 BFGS: 899 13:19:12 -446.550862 3.725519 BFGS: 900 13:19:12 -446.574301 3.376216 BFGS: 901 13:19:12 -446.604911 2.865140 BFGS: 902 13:19:12 -446.624555 2.537313 BFGS: 903 13:19:13 -446.653546 1.932908 BFGS: 904 13:19:13 -446.670550 2.016283 BFGS: 905 13:19:13 -446.684659 1.931878 BFGS: 906 13:19:13 -446.689721 1.950740 BFGS: 907 13:19:13 -446.693000 1.825379 BFGS: 908 13:19:13 -446.694761 1.861873 BFGS: 909 13:19:14 -446.696166 1.816794 BFGS: 910 13:19:14 -446.697335 1.805720 BFGS: 911 13:19:14 -446.698173 1.722140 BFGS: 912 13:19:14 -446.698758 1.699697 BFGS: 913 13:19:14 -446.699204 1.659438 BFGS: 914 13:19:14 -446.699528 1.650189 BFGS: 915 13:19:15 -446.699705 1.647364 BFGS: 916 13:19:15 -446.699797 1.653229 BFGS: 917 13:19:15 -446.699840 1.663601 BFGS: 918 13:19:15 -446.699860 1.669750 BFGS: 919 13:19:15 -446.699872 1.675953 BFGS: 920 13:19:16 -446.699879 1.678209 BFGS: 921 13:19:16 -446.699883 1.678408 BFGS: 922 13:19:16 -446.699885 1.676135 BFGS: 923 13:19:16 -446.699886 1.674302 BFGS: 924 13:19:16 -446.699887 1.671053 BFGS: 925 13:19:16 -446.699887 1.670514 BFGS: 926 13:19:17 -446.699887 1.669495 BFGS: 927 13:19:17 -446.699887 1.668917 BFGS: 928 13:19:17 -446.699888 1.668018 BFGS: 929 13:19:17 -446.699889 1.666914 BFGS: 930 13:19:17 -446.699893 1.665249 BFGS: 931 13:19:17 -446.699901 1.663029 BFGS: 932 13:19:18 -446.699921 1.659899 BFGS: 933 13:19:18 -446.699970 1.655910 BFGS: 934 13:19:18 -446.700095 1.650922 BFGS: 935 13:19:18 -446.700407 1.645544 BFGS: 936 13:19:18 -446.701186 1.640783 BFGS: 937 13:19:18 -446.703128 1.662362 BFGS: 938 13:19:19 -446.707930 1.703781 BFGS: 939 13:19:19 -446.719506 1.725103 BFGS: 940 13:19:19 -446.744985 1.660113 BFGS: 941 13:19:19 -446.775177 1.559590 BFGS: 942 13:19:19 -446.803892 1.396464 BFGS: 943 13:19:19 -446.832027 1.165051 BFGS: 944 13:19:20 -446.857800 0.901599 BFGS: 945 13:19:20 -446.877863 0.698231 BFGS: 946 13:19:20 -446.889119 0.354493 BFGS: 947 13:19:20 -446.890565 0.104747 BFGS: 948 13:19:20 -446.890680 0.066251 BFGS: 949 13:19:20 -446.890714 0.032589 BFGS: 950 13:19:21 -446.890720 0.013482 BFGS: 951 13:19:21 -446.890721 0.004576 BFGS: 952 13:19:21 -446.890721 0.001534 BFGS: 953 13:19:21 -446.890721 0.000205 BFGS: 954 13:19:21 -446.890721 0.000081 BFGS: 955 13:19:22 -446.890721 0.000017 BFGS: 956 13:19:22 -446.890721 0.000010 BFGS: 957 13:19:22 -446.890721 0.000002 BFGS: 958 13:19:22 -446.890721 0.000000 BFGS: 959 13:19:22 -446.890721 0.000000 BFGS: 960 13:19:22 -446.890721 0.000000 BFGS: 961 13:19:23 -446.890721 0.000000 BFGS: 962 13:19:23 -446.890721 0.000000 BFGS: 963 13:19:23 -446.890721 0.000000 BFGS: 964 13:19:23 -446.890721 0.000000 BFGS: 965 13:19:23 -446.890721 0.000000 Minimization converged after 965 steps. Maximum force component: 1.5885691469945742e-08 eV/Angstrom Maximum stress component: 2.017878179024605e-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 = [[0.6032491 0.70495055 0.306652 ] [0.3967509 0.29504945 0.693348 ] [0.80420498 0.09642731 0.88864964] [0.19579502 0.90357269 0.11135036] [0.93426865 0.23134294 0.30409881] [0.06573135 0.76865706 0.69590119] [0.06573135 0.49297547 0.69590119] [0.93426865 0.50702453 0.30409881] [0.12274875 0.67918392 0.46001536] [0.87725125 0.32081608 0.53998464] [0.1425209 0.44317076 0.24382061] [0.8574791 0.55682924 0.75617939] [0.26906431 0.69592896 0.62279361] [0.73093569 0.30407104 0.37720639] [0.87725125 0.59641981 0.53998464] [0.12274875 0.40358019 0.46001536]] cellpar = Cell([[2.4866952286727564, -0.8404384704488018, 0.5716975129271624], [-0.2602727286911294, 2.179085518398389, 0.11233096730237468], [-0.4804496792616532, -1.2867120761693007, 2.3539438040815757]]) forces = [[ 1.26517476e-09 6.60731835e-09 -2.00893861e-09] [-1.26517476e-09 -6.60731835e-09 2.00893861e-09] [ 2.67828452e-09 3.43224361e-09 4.34331216e-09] [-2.67828452e-09 -3.43224361e-09 -4.34331216e-09] [-1.17046351e-09 -7.55635441e-09 -7.27219007e-09] [ 1.17046351e-09 7.55635441e-09 7.27219007e-09] [-4.82212106e-09 -5.33606432e-09 -9.38950567e-09] [ 4.82212106e-09 5.33606432e-09 9.38950567e-09] [ 4.02790478e-09 -1.20068831e-08 -1.58856915e-08] [-4.02790478e-09 1.20068831e-08 1.58856915e-08] [ 7.17582720e-10 3.49597120e-09 2.31215045e-09] [-7.17582720e-10 -3.49597120e-09 -2.31215045e-09] [ 2.12743556e-10 1.85717025e-10 -3.71939921e-09] [-2.12743556e-10 -1.85717025e-10 3.71939921e-09] [ 3.62501633e-09 -1.30199377e-08 -4.98426312e-09] [-3.62501633e-09 1.30199377e-08 4.98426312e-09]] stress = [-9.18917679e-10 -2.01787818e-09 -2.07008074e-10 -2.59499583e-10 3.77472333e-10 3.68055391e-11] energy per atom = -27.930670074328336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_aP16_2_2i_6i, while relaxed is AB3_mC32_12_2i_2i2j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.