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 21:52:19 -55.735338 12.382944 BFGS: 1 21:52:19 -60.225414 12.350732 BFGS: 2 21:52:19 -63.274055 9.682387 BFGS: 3 21:52:19 -64.917326 4.194356 BFGS: 4 21:52:19 -64.463734 13.339801 BFGS: 5 21:52:19 -64.371517 14.622092 BFGS: 6 21:52:19 -64.313851 16.326755 BFGS: 7 21:52:19 -64.705104 6.532206 BFGS: 8 21:52:19 -64.085536 19.111631 BFGS: 9 21:52:19 -65.017730 7.375124 BFGS: 10 21:52:19 -64.892140 9.312533 BFGS: 11 21:52:19 -64.656972 7.225782 BFGS: 12 21:52:20 -65.067776 6.231187 BFGS: 13 21:52:20 -65.146586 4.691689 BFGS: 14 21:52:20 -65.108397 5.411309 BFGS: 15 21:52:20 -65.059618 6.010478 BFGS: 16 21:52:20 -65.124859 6.573668 BFGS: 17 21:52:20 -64.681694 9.272843 BFGS: 18 21:52:20 -65.352760 1.341214 BFGS: 19 21:52:20 -65.390987 0.562133 BFGS: 20 21:52:20 -65.396140 0.156108 BFGS: 21 21:52:20 -65.400487 0.291314 BFGS: 22 21:52:20 -65.417823 1.206786 BFGS: 23 21:52:20 -65.451921 2.451063 BFGS: 24 21:52:21 -65.487037 3.380990 BFGS: 25 21:52:21 -65.523348 4.093923 BFGS: 26 21:52:21 -65.563226 4.568426 BFGS: 27 21:52:21 -65.611771 4.761352 BFGS: 28 21:52:21 -65.673848 4.655974 BFGS: 29 21:52:21 -65.759830 4.186946 BFGS: 30 21:52:21 -65.874612 3.424555 BFGS: 31 21:52:21 -66.004211 3.299591 BFGS: 32 21:52:22 -66.155374 3.219784 BFGS: 33 21:52:22 -66.310517 3.160031 BFGS: 34 21:52:22 -66.468289 3.161217 BFGS: 35 21:52:22 -66.636213 3.199348 BFGS: 36 21:52:22 -66.813690 3.345293 BFGS: 37 21:52:22 -67.005451 3.594520 BFGS: 38 21:52:22 -67.197037 3.960588 BFGS: 39 21:52:22 -67.387835 4.396469 BFGS: 40 21:52:22 -67.577640 4.914061 BFGS: 41 21:52:23 -67.764057 5.551696 BFGS: 42 21:52:23 -67.946263 6.220203 BFGS: 43 21:52:23 -68.125467 6.900402 BFGS: 44 21:52:23 -68.293866 7.662385 BFGS: 45 21:52:23 -68.543271 8.082493 BFGS: 46 21:52:23 -68.797524 8.679999 BFGS: 47 21:52:23 -69.231520 9.400425 BFGS: 48 21:52:23 -69.947839 10.220193 BFGS: 49 21:52:23 -71.065214 11.532984 BFGS: 50 21:52:23 -72.905052 15.636404 BFGS: 51 21:52:23 -75.922631 20.545673 BFGS: 52 21:52:23 -77.923703 21.460242 BFGS: 53 21:52:24 -79.772820 12.502460 BFGS: 54 21:52:24 -81.930857 17.210905 BFGS: 55 21:52:24 -84.941508 17.860837 BFGS: 56 21:52:24 -80.784107 109.425561 BFGS: 57 21:52:24 -86.104077 17.876707 BFGS: 58 21:52:24 -86.596876 17.625719 BFGS: 59 21:52:24 -87.436667 16.529784 BFGS: 60 21:52:24 -88.210522 15.503663 BFGS: 61 21:52:24 -88.997468 17.437173 BFGS: 62 21:52:25 -89.908440 18.711470 BFGS: 63 21:52:25 -91.100929 15.622324 BFGS: 64 21:52:25 -92.494003 13.263130 BFGS: 65 21:52:25 -93.546867 9.125206 BFGS: 66 21:52:25 -94.257893 10.135478 BFGS: 67 21:52:25 -95.076942 13.656363 BFGS: 68 21:52:25 -95.883603 18.028922 BFGS: 69 21:52:25 -96.785953 26.035308 BFGS: 70 21:52:25 -97.342894 43.985015 BFGS: 71 21:52:25 -98.037594 37.033610 BFGS: 72 21:52:25 -99.164763 34.061826 BFGS: 73 21:52:25 -100.097831 33.447899 BFGS: 74 21:52:25 -101.012551 33.134494 BFGS: 75 21:52:25 -101.835920 32.659274 BFGS: 76 21:52:25 -102.703980 32.083592 BFGS: 77 21:52:25 -104.723074 33.589583 BFGS: 78 21:52:25 -106.457831 28.880179 BFGS: 79 21:52:25 -107.822439 27.546288 BFGS: 80 21:52:26 -108.867437 24.547937 BFGS: 81 21:52:26 -109.737961 24.327553 BFGS: 82 21:52:26 -110.638565 23.061147 BFGS: 83 21:52:26 -111.580844 21.303965 BFGS: 84 21:52:26 -112.648103 19.840024 BFGS: 85 21:52:27 -114.892564 19.328929 BFGS: 86 21:52:27 -117.974525 24.228474 BFGS: 87 21:52:28 -116.774217 71.376300 BFGS: 88 21:52:28 -118.805317 19.068614 BFGS: 89 21:52:29 -118.597229 35.541245 BFGS: 90 21:52:30 -120.312856 15.000887 BFGS: 91 21:52:30 -120.643386 10.078803 BFGS: 92 21:52:30 -121.158191 7.725147 BFGS: 93 21:52:30 -121.403619 6.295818 BFGS: 94 21:52:31 -121.559609 4.179401 BFGS: 95 21:52:32 -121.677368 3.085096 BFGS: 96 21:52:32 -121.757317 2.236767 BFGS: 97 21:52:33 -121.853812 2.934320 BFGS: 98 21:52:33 -121.949560 4.788116 BFGS: 99 21:52:33 -122.051423 6.367604 BFGS: 100 21:52:34 -122.158874 7.632546 BFGS: 101 21:52:34 -122.272363 8.474632 BFGS: 102 21:52:34 -122.386541 9.004386 BFGS: 103 21:52:34 -122.501946 9.128976 BFGS: 104 21:52:34 -122.614054 9.176657 BFGS: 105 21:52:35 -122.732683 8.605218 BFGS: 106 21:52:35 -122.829455 9.137482 BFGS: 107 21:52:35 -122.948503 8.140762 BFGS: 108 21:52:36 -123.050232 8.031119 BFGS: 109 21:52:36 -123.157025 7.595750 BFGS: 110 21:52:36 -123.261420 7.277451 BFGS: 111 21:52:36 -123.367449 6.953887 BFGS: 112 21:52:37 -123.474050 6.725415 BFGS: 113 21:52:37 -123.581769 6.618336 BFGS: 114 21:52:37 -123.689966 7.260936 BFGS: 115 21:52:38 -123.838476 8.059494 BFGS: 116 21:52:38 -124.033816 8.736192 BFGS: 117 21:52:39 -124.290481 9.222861 BFGS: 118 21:52:39 -124.687024 11.316125 BFGS: 119 21:52:40 -125.430099 15.166123 BFGS: 120 21:52:40 -126.878013 20.446139 BFGS: 121 21:52:40 -128.248660 12.667852 BFGS: 122 21:52:40 -128.681507 9.839867 BFGS: 123 21:52:41 -129.070967 9.672913 BFGS: 124 21:52:41 -129.387303 9.737731 BFGS: 125 21:52:41 -129.671034 9.768783 BFGS: 126 21:52:41 -129.934684 9.620475 BFGS: 127 21:52:41 -130.179404 9.361387 BFGS: 128 21:52:42 -130.408327 9.043533 BFGS: 129 21:52:42 -130.624662 8.664572 BFGS: 130 21:52:42 -130.830534 8.288154 BFGS: 131 21:52:42 -131.029008 7.947684 BFGS: 132 21:52:42 -131.222564 7.689143 BFGS: 133 21:52:42 -131.414766 7.524034 BFGS: 134 21:52:42 -131.608186 7.476250 BFGS: 135 21:52:43 -131.805137 7.531313 BFGS: 136 21:52:43 -132.006934 7.682251 BFGS: 137 21:52:43 -132.214589 7.904873 BFGS: 138 21:52:43 -132.428133 8.179484 BFGS: 139 21:52:43 -132.646831 8.489143 BFGS: 140 21:52:44 -132.869218 8.809825 BFGS: 141 21:52:44 -133.093122 9.126358 BFGS: 142 21:52:44 -133.317469 9.431218 BFGS: 143 21:52:44 -133.541674 9.717525 BFGS: 144 21:52:44 -133.765463 9.988610 BFGS: 145 21:52:44 -133.988040 10.240998 BFGS: 146 21:52:44 -134.209347 10.641190 BFGS: 147 21:52:44 -134.428042 11.346915 BFGS: 148 21:52:44 -134.644725 12.032940 BFGS: 149 21:52:44 -134.857285 12.737506 BFGS: 150 21:52:44 -135.067421 13.385508 BFGS: 151 21:52:44 -135.271651 14.085757 BFGS: 152 21:52:44 -135.474633 15.039298 BFGS: 153 21:52:45 -135.670651 16.012898 BFGS: 154 21:52:45 -135.865669 17.044592 BFGS: 155 21:52:45 -136.056325 18.057317 BFGS: 156 21:52:45 -136.246360 19.095117 BFGS: 157 21:52:45 -136.435346 20.138301 BFGS: 158 21:52:45 -136.625452 21.222608 BFGS: 159 21:52:45 -136.815813 22.362911 BFGS: 160 21:52:45 -137.006739 23.570311 BFGS: 161 21:52:45 -137.195904 24.955809 BFGS: 162 21:52:45 -137.378405 26.527371 BFGS: 163 21:52:45 -137.576008 28.108742 BFGS: 164 21:52:45 -137.796920 29.604530 BFGS: 165 21:52:45 -138.040442 31.012102 BFGS: 166 21:52:45 -138.293702 32.314187 BFGS: 167 21:52:45 -138.561548 33.465431 BFGS: 168 21:52:45 -138.834678 34.557747 BFGS: 169 21:52:45 -139.113381 35.590414 BFGS: 170 21:52:45 -139.394103 36.617907 BFGS: 171 21:52:45 -139.676487 37.674968 BFGS: 172 21:52:45 -139.958122 38.782767 BFGS: 173 21:52:45 -140.238854 40.029225 BFGS: 174 21:52:45 -140.512979 41.455577 BFGS: 175 21:52:45 -140.786463 42.961003 BFGS: 176 21:52:45 -141.055767 44.588909 BFGS: 177 21:52:45 -141.325402 46.271294 BFGS: 178 21:52:45 -141.593562 48.073379 BFGS: 179 21:52:45 -141.861007 49.943509 BFGS: 180 21:52:45 -142.129549 51.916832 BFGS: 181 21:52:45 -142.397467 54.026727 BFGS: 182 21:52:45 -142.666933 56.216858 BFGS: 183 21:52:45 -142.936788 58.549443 BFGS: 184 21:52:46 -143.209163 60.965766 BFGS: 185 21:52:46 -143.482228 63.800239 BFGS: 186 21:52:46 -143.757956 67.682671 BFGS: 187 21:52:46 -144.033955 71.737221 BFGS: 188 21:52:46 -144.316251 76.053652 BFGS: 189 21:52:46 -144.597870 80.423137 BFGS: 190 21:52:46 -144.890943 85.089489 BFGS: 191 21:52:46 -145.178697 89.663691 BFGS: 192 21:52:46 -145.482724 94.575686 BFGS: 193 21:52:46 -145.781743 99.334190 BFGS: 194 21:52:46 -146.096739 104.313992 BFGS: 195 21:52:46 -146.414725 109.161362 BFGS: 196 21:52:46 -146.746741 114.046702 BFGS: 197 21:52:46 -147.085642 118.756964 BFGS: 198 21:52:46 -147.436865 123.449532 BFGS: 199 21:52:46 -147.796557 127.970410 BFGS: 200 21:52:46 -148.174451 132.251931 BFGS: 201 21:52:46 -148.565349 136.119167 BFGS: 202 21:52:46 -148.977017 139.647234 BFGS: 203 21:52:46 -149.412496 142.456801 BFGS: 204 21:52:46 -149.885673 144.347859 BFGS: 205 21:52:46 -150.399720 144.852842 BFGS: 206 21:52:46 -150.973482 143.913051 BFGS: 207 21:52:47 -151.591517 141.282084 BFGS: 208 21:52:47 -152.248973 138.008319 BFGS: 209 21:52:47 -152.883654 133.953778 BFGS: 210 21:52:47 -153.544854 129.963391 BFGS: 211 21:52:47 -154.167954 125.626225 BFGS: 212 21:52:47 -155.098075 112.966809 BFGS: 213 21:52:47 -155.772331 107.035331 BFGS: 214 21:52:47 -156.437748 100.868823 BFGS: 215 21:52:47 -157.089419 94.680732 BFGS: 216 21:52:47 -157.738651 88.320593 BFGS: 217 21:52:47 -158.377337 81.903106 BFGS: 218 21:52:47 -159.012180 75.478542 BFGS: 219 21:52:47 -159.637793 69.128687 BFGS: 220 21:52:47 -160.259135 62.949475 BFGS: 221 21:52:47 -160.872955 56.995754 BFGS: 222 21:52:47 -161.486242 51.411646 BFGS: 223 21:52:47 -162.094377 46.290548 BFGS: 224 21:52:47 -162.705000 41.830835 BFGS: 225 21:52:47 -163.311993 38.217730 BFGS: 226 21:52:48 -163.924597 36.564237 BFGS: 227 21:52:48 -164.533933 38.668421 BFGS: 228 21:52:48 -165.152649 40.350146 BFGS: 229 21:52:48 -165.771136 42.473667 BFGS: 230 21:52:48 -166.401233 44.034603 BFGS: 231 21:52:49 -167.035560 46.126135 BFGS: 232 21:52:49 -167.680731 47.622171 BFGS: 233 21:52:49 -168.334703 49.589038 BFGS: 234 21:52:49 -169.002324 53.045106 BFGS: 235 21:52:50 -169.681534 57.297362 BFGS: 236 21:52:50 -170.379245 61.112590 BFGS: 237 21:52:50 -171.090361 65.057584 BFGS: 238 21:52:51 -171.820084 68.503394 BFGS: 239 21:52:51 -172.568287 71.942236 BFGS: 240 21:52:51 -173.334987 74.807250 BFGS: 241 21:52:51 -174.123967 77.619747 BFGS: 242 21:52:52 -174.932643 79.748073 BFGS: 243 21:52:52 -175.766499 81.825782 BFGS: 244 21:52:52 -176.625438 83.047113 BFGS: 245 21:52:53 -177.518589 84.206867 BFGS: 246 21:52:53 -178.441523 84.306904 BFGS: 247 21:52:53 -179.392251 84.382707 BFGS: 248 21:52:53 -180.298204 83.257879 BFGS: 249 21:52:54 -181.172153 82.266322 BFGS: 250 21:52:54 -182.013194 80.259964 BFGS: 251 21:52:55 -182.834683 78.583554 BFGS: 252 21:52:55 -183.637588 76.211496 BFGS: 253 21:52:55 -184.430273 74.198420 BFGS: 254 21:52:55 -185.215489 71.794495 BFGS: 255 21:52:56 -185.995342 69.636279 BFGS: 256 21:52:56 -186.773438 67.217150 BFGS: 257 21:52:56 -187.548252 64.901524 BFGS: 258 21:52:57 -188.325635 62.370760 BFGS: 259 21:52:57 -189.103905 60.461231 BFGS: 260 21:52:57 -189.885972 59.918488 BFGS: 261 21:52:58 -190.667118 59.275542 BFGS: 262 21:52:58 -191.454350 58.588571 BFGS: 263 21:52:58 -192.239315 57.805348 BFGS: 264 21:52:58 -193.024480 57.032751 BFGS: 265 21:52:59 -193.804681 56.146585 BFGS: 266 21:52:59 -194.586898 55.280913 BFGS: 267 21:52:59 -195.358785 54.355627 BFGS: 268 21:53:00 -196.134454 53.436991 BFGS: 269 21:53:00 -196.895081 52.517884 BFGS: 270 21:53:00 -197.657763 51.617579 BFGS: 271 21:53:00 -198.408162 50.732739 BFGS: 272 21:53:00 -199.159182 49.889138 BFGS: 273 21:53:00 -199.898304 49.100424 BFGS: 274 21:53:00 -200.636945 48.343049 BFGS: 275 21:53:00 -201.368773 47.634473 BFGS: 276 21:53:01 -202.099417 46.981778 BFGS: 277 21:53:01 -202.826933 46.356428 BFGS: 278 21:53:01 -203.554581 45.776155 BFGS: 279 21:53:01 -204.282086 45.208759 BFGS: 280 21:53:01 -205.009784 44.695572 BFGS: 281 21:53:01 -205.736249 44.235116 BFGS: 282 21:53:01 -206.464564 43.801672 BFGS: 283 21:53:01 -207.193657 43.400327 BFGS: 284 21:53:01 -207.922829 43.055929 BFGS: 285 21:53:02 -208.654855 42.713012 BFGS: 286 21:53:02 -209.387062 42.445468 BFGS: 287 21:53:02 -210.118275 42.193083 BFGS: 288 21:53:02 -210.849560 42.014773 BFGS: 289 21:53:02 -211.582543 41.816383 BFGS: 290 21:53:02 -212.309621 41.744651 BFGS: 291 21:53:02 -213.044395 41.581151 BFGS: 292 21:53:02 -213.774593 41.551047 BFGS: 293 21:53:02 -214.507688 41.443771 BFGS: 294 21:53:03 -215.238118 41.406970 BFGS: 295 21:53:03 -215.970914 41.303816 BFGS: 296 21:53:03 -216.701415 41.214141 BFGS: 297 21:53:03 -217.435916 41.009972 BFGS: 298 21:53:03 -218.167580 40.794055 BFGS: 299 21:53:03 -218.899891 40.440964 BFGS: 300 21:53:03 -219.628465 39.999002 BFGS: 301 21:53:04 -220.351093 39.417924 BFGS: 302 21:53:04 -221.067093 38.700932 BFGS: 303 21:53:04 -221.767270 37.873475 BFGS: 304 21:53:04 -222.458095 36.872204 BFGS: 305 21:53:04 -223.122791 35.866046 BFGS: 306 21:53:04 -223.776206 34.716743 BFGS: 307 21:53:04 -224.395741 33.658035 BFGS: 308 21:53:05 -225.005288 32.517800 BFGS: 309 21:53:05 -225.575481 31.553464 BFGS: 310 21:53:05 -226.146207 30.498565 BFGS: 311 21:53:05 -226.669888 29.702765 BFGS: 312 21:53:05 -227.207056 28.795489 BFGS: 313 21:53:05 -227.697607 28.099258 BFGS: 314 21:53:06 -228.199722 27.368468 BFGS: 315 21:53:06 -228.677617 26.726956 BFGS: 316 21:53:06 -229.155817 26.134353 BFGS: 317 21:53:06 -229.627758 25.571101 BFGS: 318 21:53:07 -230.098391 25.059220 BFGS: 319 21:53:07 -230.569024 24.707693 BFGS: 320 21:53:07 -231.049886 24.089791 BFGS: 321 21:53:08 -231.679149 23.536423 BFGS: 322 21:53:08 -232.405146 23.051180 BFGS: 323 21:53:08 -233.118470 22.565468 BFGS: 324 21:53:09 -233.954440 22.717091 BFGS: 325 21:53:09 -234.783060 22.809875 BFGS: 326 21:53:09 -235.646414 22.649220 BFGS: 327 21:53:09 -236.541100 22.806361 BFGS: 328 21:53:10 -237.474131 22.665191 BFGS: 329 21:53:10 -238.425880 22.943430 BFGS: 330 21:53:11 -239.280879 24.311224 BFGS: 331 21:53:11 -240.313941 24.253741 BFGS: 332 21:53:11 -241.364850 24.223900 BFGS: 333 21:53:12 -242.443285 24.177665 BFGS: 334 21:53:12 -243.545498 24.112161 BFGS: 335 21:53:12 -244.668452 24.036672 BFGS: 336 21:53:13 -245.809668 23.945076 BFGS: 337 21:53:13 -246.965495 23.843696 BFGS: 338 21:53:13 -248.131770 23.708082 BFGS: 339 21:53:13 -249.303100 23.541229 BFGS: 340 21:53:13 -250.474232 23.337323 BFGS: 341 21:53:14 -251.639444 23.097000 BFGS: 342 21:53:14 -252.794154 22.803498 BFGS: 343 21:53:14 -253.933563 22.447913 BFGS: 344 21:53:14 -255.049520 22.027006 BFGS: 345 21:53:14 -256.134810 21.533228 BFGS: 346 21:53:14 -257.182135 20.966922 BFGS: 347 21:53:15 -258.183544 20.321716 BFGS: 348 21:53:15 -259.132611 19.608286 BFGS: 349 21:53:15 -260.024628 19.214754 BFGS: 350 21:53:15 -260.855657 19.461817 BFGS: 351 21:53:16 -261.626338 19.726252 BFGS: 352 21:53:16 -262.340394 20.003760 BFGS: 353 21:53:16 -263.007999 20.293022 BFGS: 354 21:53:17 -263.637644 20.596560 BFGS: 355 21:53:17 -264.244909 20.915132 BFGS: 356 21:53:17 -264.836137 21.231609 BFGS: 357 21:53:17 -265.426529 21.551569 BFGS: 358 21:53:18 -266.016543 21.858553 BFGS: 359 21:53:18 -266.616575 22.161780 BFGS: 360 21:53:18 -267.221747 22.433601 BFGS: 361 21:53:19 -267.840637 22.695243 BFGS: 362 21:53:19 -268.465751 22.922856 BFGS: 363 21:53:19 -269.102688 23.136744 BFGS: 364 21:53:20 -269.745466 23.317120 BFGS: 365 21:53:20 -270.396847 23.477451 BFGS: 366 21:53:21 -271.051808 23.598567 BFGS: 367 21:53:21 -271.712669 23.700492 BFGS: 368 21:53:21 -272.374878 23.767487 BFGS: 369 21:53:22 -273.041277 23.814756 BFGS: 370 21:53:22 -273.707781 23.833565 BFGS: 371 21:53:22 -274.378305 23.823586 BFGS: 372 21:53:23 -275.048651 23.784146 BFGS: 373 21:53:23 -275.722400 23.712872 BFGS: 374 21:53:23 -276.396707 23.608284 BFGS: 375 21:53:23 -277.075667 23.471444 BFGS: 376 21:53:24 -277.756900 24.750150 BFGS: 377 21:53:24 -278.444529 26.536401 BFGS: 378 21:53:24 -279.137349 28.226104 BFGS: 379 21:53:24 -279.836317 29.926301 BFGS: 380 21:53:24 -280.543179 31.505897 BFGS: 381 21:53:25 -281.259204 33.062495 BFGS: 382 21:53:25 -281.984912 34.467262 BFGS: 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-401.340218 12.742764 BFGS: 751 21:55:01 -401.612708 11.894599 BFGS: 752 21:55:02 -401.859785 11.151957 BFGS: 753 21:55:02 -402.089320 10.293139 BFGS: 754 21:55:02 -402.313402 9.553314 BFGS: 755 21:55:02 -402.521979 8.826786 BFGS: 756 21:55:03 -402.727267 8.519527 BFGS: 757 21:55:03 -402.919479 8.440687 BFGS: 758 21:55:03 -403.109430 8.346108 BFGS: 759 21:55:03 -403.290522 8.262005 BFGS: 760 21:55:03 -403.469352 8.378078 BFGS: 761 21:55:04 -403.643230 8.532137 BFGS: 762 21:55:04 -403.814697 8.690548 BFGS: 763 21:55:04 -403.983072 8.878926 BFGS: 764 21:55:04 -404.148592 9.083836 BFGS: 765 21:55:05 -404.311620 9.306163 BFGS: 766 21:55:05 -404.472029 9.541257 BFGS: 767 21:55:05 -404.628800 9.787769 BFGS: 768 21:55:05 -404.781750 10.033343 BFGS: 769 21:55:06 -404.930496 10.274042 BFGS: 770 21:55:06 -405.073760 10.502327 BFGS: 771 21:55:06 -405.210327 10.710309 BFGS: 772 21:55:06 -405.340041 10.895405 BFGS: 773 21:55:06 -405.463986 11.051810 BFGS: 774 21:55:07 -405.585891 11.200135 BFGS: 775 21:55:07 -405.712988 11.381199 BFGS: 776 21:55:07 -405.861089 11.709224 BFGS: 777 21:55:07 -406.019361 11.915249 BFGS: 778 21:55:08 -406.260908 11.612909 BFGS: 779 21:55:08 -406.449071 11.227574 BFGS: 780 21:55:08 -406.582204 10.622710 BFGS: 781 21:55:08 -406.651706 10.355609 BFGS: 782 21:55:08 -406.704573 9.438713 BFGS: 783 21:55:09 -406.795848 9.222590 BFGS: 784 21:55:09 -406.859354 9.603648 BFGS: 785 21:55:09 -406.921182 10.288197 BFGS: 786 21:55:09 -406.986282 10.951895 BFGS: 787 21:55:10 -407.060062 11.766730 BFGS: 788 21:55:10 -407.131823 12.176408 BFGS: 789 21:55:10 -407.182664 12.208591 BFGS: 790 21:55:10 -407.231973 11.558778 BFGS: 791 21:55:10 -407.273317 11.050155 BFGS: 792 21:55:11 -407.337710 10.496554 BFGS: 793 21:55:11 -407.427427 10.175267 BFGS: 794 21:55:11 -407.540246 10.038044 BFGS: 795 21:55:11 -407.659778 10.093788 BFGS: 796 21:55:12 -407.766329 10.332694 BFGS: 797 21:55:12 -407.851907 10.771830 BFGS: 798 21:55:12 -407.923567 11.376304 BFGS: 799 21:55:13 -408.001002 11.936503 BFGS: 800 21:55:13 -408.096090 12.298825 BFGS: 801 21:55:13 -408.208818 12.192864 BFGS: 802 21:55:14 -408.326827 11.725296 BFGS: 803 21:55:14 -408.437735 10.928344 BFGS: 804 21:55:14 -408.537818 10.149509 BFGS: 805 21:55:14 -408.629541 9.425059 BFGS: 806 21:55:15 -408.716863 8.881139 BFGS: 807 21:55:15 -408.800919 8.452112 BFGS: 808 21:55:15 -408.881945 8.151282 BFGS: 809 21:55:16 -408.958669 7.903594 BFGS: 810 21:55:16 -409.030134 7.697834 BFGS: 811 21:55:16 -409.092508 7.553128 BFGS: 812 21:55:16 -409.143255 7.817793 BFGS: 813 21:55:17 -409.180515 8.064882 BFGS: 814 21:55:17 -409.203208 8.151537 BFGS: 815 21:55:17 -409.246753 8.138379 BFGS: 816 21:55:18 -409.316738 8.007793 BFGS: 817 21:55:18 -409.429053 7.709709 BFGS: 818 21:55:18 -409.620875 7.432179 BFGS: 819 21:55:18 -409.813598 7.263673 BFGS: 820 21:55:19 -409.981014 7.193369 BFGS: 821 21:55:19 -410.144561 7.124546 BFGS: 822 21:55:19 -410.306041 7.058912 BFGS: 823 21:55:19 -410.469599 6.983186 BFGS: 824 21:55:20 -410.634177 6.905339 BFGS: 825 21:55:20 -410.800241 6.819551 BFGS: 826 21:55:20 -410.967390 6.728597 BFGS: 827 21:55:20 -411.135271 6.631268 BFGS: 828 21:55:21 -411.303273 6.528512 BFGS: 829 21:55:21 -411.471490 6.419678 BFGS: 830 21:55:21 -411.636866 6.305115 BFGS: 831 21:55:21 -411.802552 6.179952 BFGS: 832 21:55:22 -411.963043 6.160396 BFGS: 833 21:55:22 -412.121745 6.171492 BFGS: 834 21:55:22 -412.273098 6.181080 BFGS: 835 21:55:22 -412.421258 6.194674 BFGS: 836 21:55:23 -412.558154 6.204118 BFGS: 837 21:55:23 -412.689958 6.212472 BFGS: 838 21:55:23 -412.806013 6.218506 BFGS: 839 21:55:23 -412.916326 6.223543 BFGS: 840 21:55:24 -413.000991 6.219829 BFGS: 841 21:55:24 -413.085418 6.217925 BFGS: 842 21:55:24 -413.124035 6.183804 BFGS: 843 21:55:24 -413.155060 6.155392 BFGS: 844 21:55:25 -413.179351 6.072505 BFGS: 845 21:55:25 -413.239102 5.933874 BFGS: 846 21:55:25 -413.291598 5.866498 BFGS: 847 21:55:25 -413.334275 5.843523 BFGS: 848 21:55:26 -413.374155 5.834761 BFGS: 849 21:55:26 -413.413827 5.832327 BFGS: 850 21:55:26 -413.454555 5.837877 BFGS: 851 21:55:27 -413.496671 5.848016 BFGS: 852 21:55:27 -413.540216 5.861657 BFGS: 853 21:55:27 -413.585158 5.878166 BFGS: 854 21:55:27 -413.630934 5.899062 BFGS: 855 21:55:28 -413.676634 5.923853 BFGS: 856 21:55:28 -413.721127 5.950791 BFGS: 857 21:55:28 -413.762521 5.979350 BFGS: 858 21:55:29 -413.797754 6.006005 BFGS: 859 21:55:29 -413.820291 6.021408 BFGS: 860 21:55:29 -413.824490 6.011177 BFGS: 861 21:55:30 -413.833123 5.969753 BFGS: 862 21:55:30 -413.837679 5.942463 BFGS: 863 21:55:30 -413.843183 5.910995 BFGS: 864 21:55:31 -413.850071 5.881495 BFGS: 865 21:55:31 -413.859469 5.846938 BFGS: 866 21:55:31 -413.871894 5.807950 BFGS: 867 21:55:32 -413.887632 5.759379 BFGS: 868 21:55:32 -413.906337 5.703240 BFGS: 869 21:55:32 -413.927379 5.639362 BFGS: 870 21:55:33 -413.949673 5.574492 BFGS: 871 21:55:33 -413.971943 5.515542 BFGS: 872 21:55:33 -413.992732 5.472246 BFGS: 873 21:55:33 -414.010748 5.453071 BFGS: 874 21:55:34 -414.025143 5.460737 BFGS: 875 21:55:34 -414.035759 5.493450 BFGS: 876 21:55:34 -414.043278 5.539019 BFGS: 877 21:55:35 -414.048964 5.584693 BFGS: 878 21:55:35 -414.054198 5.616127 BFGS: 879 21:55:35 -414.059701 5.633298 BFGS: 880 21:55:36 -414.065801 5.637588 BFGS: 881 21:55:36 -414.072422 5.634777 BFGS: 882 21:55:36 -414.079706 5.626484 BFGS: 883 21:55:37 -414.087385 5.616186 BFGS: 884 21:55:37 -414.095766 5.603897 BFGS: 885 21:55:37 -414.104382 5.591922 BFGS: 886 21:55:38 -414.113548 5.580444 BFGS: 887 21:55:38 -414.123030 5.570019 BFGS: 888 21:55:38 -414.132863 5.561220 BFGS: 889 21:55:38 -414.143041 5.553856 BFGS: 890 21:55:39 -414.153578 5.548039 BFGS: 891 21:55:39 -414.164498 5.542772 BFGS: 892 21:55:39 -414.175836 5.538047 BFGS: 893 21:55:40 -414.187628 5.534964 BFGS: 894 21:55:40 -414.199896 5.529056 BFGS: 895 21:55:40 -414.212734 5.522599 BFGS: 896 21:55:40 -414.226176 5.513217 BFGS: 897 21:55:41 -414.240295 5.501599 BFGS: 898 21:55:41 -414.255136 5.486271 BFGS: 899 21:55:41 -414.270782 5.467274 BFGS: 900 21:55:41 -414.287274 5.443799 BFGS: 901 21:55:42 -414.304709 5.416825 BFGS: 902 21:55:42 -414.323079 5.384645 BFGS: 903 21:55:43 -414.342623 5.347464 BFGS: 904 21:55:43 -414.363227 5.304880 BFGS: 905 21:55:43 -414.385063 5.259117 BFGS: 906 21:55:44 -414.408265 5.207317 BFGS: 907 21:55:44 -414.432806 5.152456 BFGS: 908 21:55:44 -414.458829 5.095665 BFGS: 909 21:55:45 -414.485952 5.036516 BFGS: 910 21:55:45 -414.515401 4.973560 BFGS: 911 21:55:45 -414.543863 4.914042 BFGS: 912 21:55:45 -414.578498 4.846250 BFGS: 913 21:55:46 -414.603573 4.805994 BFGS: 914 21:55:46 -414.639763 4.734636 BFGS: 915 21:55:46 -414.664210 4.715971 BFGS: 916 21:55:47 -414.694170 4.670753 BFGS: 917 21:55:47 -414.716432 4.673763 BFGS: 918 21:55:47 -414.735517 4.669195 BFGS: 919 21:55:48 -414.743565 4.658830 BFGS: 920 21:55:48 -414.751092 4.646546 BFGS: 921 21:55:48 -414.757725 4.579948 BFGS: 922 21:55:48 -414.761957 4.567093 BFGS: 923 21:55:49 -414.767656 4.535203 BFGS: 924 21:55:49 -414.782310 4.489381 BFGS: 925 21:55:49 -414.808570 4.419305 BFGS: 926 21:55:49 -414.836201 4.373275 BFGS: 927 21:55:50 -414.858917 4.354041 BFGS: 928 21:55:50 -414.879140 4.359641 BFGS: 929 21:55:50 -414.894862 4.388387 BFGS: 930 21:55:50 -414.904945 4.461559 BFGS: 931 21:55:50 -414.908371 4.535148 BFGS: 932 21:55:51 -414.909723 4.586692 BFGS: 933 21:55:51 -414.913086 4.671325 BFGS: 934 21:55:51 -414.916761 4.751796 BFGS: 935 21:55:51 -414.921929 4.757582 BFGS: 936 21:55:52 -414.928052 4.662873 BFGS: 937 21:55:52 -414.934497 4.541683 BFGS: 938 21:55:52 -414.941777 4.288767 BFGS: 939 21:55:52 -414.946306 4.240413 BFGS: 940 21:55:53 -414.951685 4.270290 BFGS: 941 21:55:53 -414.954182 4.279051 BFGS: 942 21:55:53 -414.955203 4.347103 BFGS: 943 21:55:53 -414.956146 4.335488 BFGS: 944 21:55:53 -414.956784 4.329783 BFGS: 945 21:55:54 -414.957595 4.284260 BFGS: 946 21:55:54 -414.958419 4.246115 BFGS: 947 21:55:54 -414.960087 4.177601 BFGS: 948 21:55:54 -414.962719 4.118981 BFGS: 949 21:55:55 -414.967296 4.060677 BFGS: 950 21:55:55 -414.973841 4.033357 BFGS: 951 21:55:55 -414.981424 4.012429 BFGS: 952 21:55:55 -414.990140 3.999189 BFGS: 953 21:55:56 -415.000397 3.981873 BFGS: 954 21:55:56 -415.011737 3.965044 BFGS: 955 21:55:56 -415.024631 3.944735 BFGS: 956 21:55:56 -415.037857 3.925392 BFGS: 957 21:55:56 -415.053583 3.899891 BFGS: 958 21:55:57 -415.066802 3.883583 BFGS: 959 21:55:57 -415.083492 3.858586 BFGS: 960 21:55:57 -415.099223 3.836756 BFGS: 961 21:55:57 -415.116615 3.811369 BFGS: 962 21:55:58 -415.133574 3.784542 BFGS: 963 21:55:58 -415.151615 3.754678 BFGS: 964 21:55:58 -415.168588 3.724657 BFGS: 965 21:55:58 -415.186903 3.688051 BFGS: 966 21:55:58 -415.202227 3.657477 BFGS: 967 21:55:59 -415.220374 3.610812 BFGS: 968 21:55:59 -415.233808 3.580060 BFGS: 969 21:55:59 -415.249000 3.531574 BFGS: 970 21:55:59 -415.261580 3.489352 BFGS: 971 21:56:00 -415.274130 3.433887 BFGS: 972 21:56:00 -415.284646 3.383607 BFGS: 973 21:56:00 -415.294926 3.317552 BFGS: 974 21:56:00 -415.303096 3.264902 BFGS: 975 21:56:00 -415.311622 3.185946 BFGS: 976 21:56:01 -415.317920 3.136161 BFGS: 977 21:56:01 -415.325050 3.059147 BFGS: 978 21:56:01 -415.331088 2.996874 BFGS: 979 21:56:01 -415.337793 2.931844 BFGS: 980 21:56:02 -415.344462 2.858373 BFGS: 981 21:56:02 -415.351578 2.803570 BFGS: 982 21:56:02 -415.359439 2.730278 BFGS: 983 21:56:02 -415.367475 2.677843 BFGS: 984 21:56:02 -415.376646 2.611922 BFGS: 985 21:56:03 -415.385442 2.567924 BFGS: 986 21:56:03 -415.395775 2.507583 BFGS: 987 21:56:03 -415.405188 2.469497 BFGS: 988 21:56:03 -415.416033 2.418939 BFGS: 989 21:56:03 -415.426355 2.381136 BFGS: 990 21:56:04 -415.437551 2.338063 BFGS: 991 21:56:04 -415.448268 2.304479 BFGS: 992 21:56:04 -415.459651 2.265176 BFGS: 993 21:56:04 -415.470216 2.236705 BFGS: 994 21:56:05 -415.481530 2.199427 BFGS: 995 21:56:05 -415.491362 2.177990 BFGS: 996 21:56:05 -415.502314 2.141646 BFGS: 997 21:56:05 -415.511398 2.124365 BFGS: 998 21:56:06 -415.521371 2.093348 BFGS: 999 21:56:06 -415.530035 2.075307 BFGS: 1000 21:56:06 -415.539054 2.046986 BFGS: 1001 21:56:07 -415.547055 2.028248 BFGS: 1002 21:56:07 -415.555302 2.000084 BFGS: 1003 21:56:07 -415.562515 1.982531 BFGS: 1004 21:56:07 -415.570150 1.952457 BFGS: 1005 21:56:07 -415.576569 1.938183 BFGS: 1006 21:56:08 -415.583597 1.907960 BFGS: 1007 21:56:08 -415.589634 1.888324 BFGS: 1008 21:56:08 -415.596058 1.861320 BFGS: 1009 21:56:08 -415.601906 1.833913 BFGS: 1010 21:56:08 -415.607922 1.811411 BFGS: 1011 21:56:09 -415.613699 1.773771 BFGS: 1012 21:56:09 -415.619433 1.749979 BFGS: 1013 21:56:09 -415.625243 1.707679 BFGS: 1014 21:56:09 -415.630690 1.681338 BFGS: 1015 21:56:09 -415.636664 1.634182 BFGS: 1016 21:56:10 -415.641669 1.609897 BFGS: 1017 21:56:10 -415.647438 1.565518 BFGS: 1018 21:56:10 -415.652690 1.529923 BFGS: 1019 21:56:10 -415.658254 1.482921 BFGS: 1020 21:56:11 -415.663604 1.443863 BFGS: 1021 21:56:11 -415.669111 1.391203 BFGS: 1022 21:56:11 -415.674382 1.346224 BFGS: 1023 21:56:11 -415.679778 1.284997 BFGS: 1024 21:56:12 -415.684679 1.239541 BFGS: 1025 21:56:12 -415.689984 1.169248 BFGS: 1026 21:56:12 -415.694140 1.126818 BFGS: 1027 21:56:12 -415.698930 1.065611 BFGS: 1028 21:56:13 -415.702956 1.002702 BFGS: 1029 21:56:13 -415.707107 0.941956 BFGS: 1030 21:56:13 -415.710802 0.870634 BFGS: 1031 21:56:13 -415.714346 0.805320 BFGS: 1032 21:56:13 -415.717556 0.734163 BFGS: 1033 21:56:14 -415.720455 0.664874 BFGS: 1034 21:56:14 -415.723219 0.590865 BFGS: 1035 21:56:14 -415.725250 0.540970 BFGS: 1036 21:56:14 -415.727688 0.450111 BFGS: 1037 21:56:14 -415.729317 0.424997 BFGS: 1038 21:56:15 -415.731063 0.415129 BFGS: 1039 21:56:15 -415.732740 0.370190 BFGS: 1040 21:56:15 -415.734306 0.335891 BFGS: 1041 21:56:15 -415.735824 0.257225 BFGS: 1042 21:56:15 -415.737040 0.291602 BFGS: 1043 21:56:16 -415.738390 0.157548 BFGS: 1044 21:56:16 -415.739054 0.237118 BFGS: 1045 21:56:16 -415.739660 0.218529 BFGS: 1046 21:56:16 -415.739971 0.075899 BFGS: 1047 21:56:17 -415.740022 0.030728 BFGS: 1048 21:56:17 -415.740035 0.023533 BFGS: 1049 21:56:17 -415.740042 0.018025 BFGS: 1050 21:56:17 -415.740050 0.011595 BFGS: 1051 21:56:18 -415.740052 0.003723 BFGS: 1052 21:56:18 -415.740052 0.001519 BFGS: 1053 21:56:18 -415.740052 0.000989 BFGS: 1054 21:56:18 -415.740052 0.000823 BFGS: 1055 21:56:19 -415.740052 0.000405 BFGS: 1056 21:56:19 -415.740052 0.000352 BFGS: 1057 21:56:19 -415.740052 0.000278 BFGS: 1058 21:56:19 -415.740052 0.000127 BFGS: 1059 21:56:19 -415.740052 0.000062 BFGS: 1060 21:56:20 -415.740052 0.000026 BFGS: 1061 21:56:20 -415.740052 0.000015 BFGS: 1062 21:56:20 -415.740052 0.000004 BFGS: 1063 21:56:21 -415.740052 0.000001 BFGS: 1064 21:56:21 -415.740052 0.000001 BFGS: 1065 21:56:21 -415.740052 0.000000 BFGS: 1066 21:56:21 -415.740052 0.000000 BFGS: 1067 21:56:21 -415.740052 0.000000 BFGS: 1068 21:56:22 -415.740052 0.000000 BFGS: 1069 21:56:22 -415.740052 0.000000 BFGS: 1070 21:56:22 -415.740052 0.000000 BFGS: 1071 21:56:23 -415.740052 0.000000 BFGS: 1072 21:56:23 -415.740052 0.000000 BFGS: 1073 21:56:23 -415.740052 0.000000 BFGS: 1074 21:56:23 -415.740052 0.000000 BFGS: 1075 21:56:24 -415.740052 0.000000 BFGS: 1076 21:56:24 -415.740052 0.000000 BFGS: 1077 21:56:24 -415.740052 0.000000 Minimization converged after 1077 steps. Maximum force component: 1.6308142739875082e-08 eV/Angstrom Maximum stress component: 2.2088911482510157e-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 = [[0.65241193 0.67471488 0.50090042] [0.34758807 0.32528512 0.49909958] [0.8466434 0.21588277 0.29164151] [0.1533566 0.78411723 0.70835849] [0.56174028 0.10554182 0.13694023] [0.43825972 0.89445818 0.86305977] [0.88377165 0.72390439 0.48296794] [0.11622835 0.27609561 0.51703206] [0.4137979 0.82259487 0.45674961] [0.5862021 0.17740513 0.54325039] [0.0520495 0.40139706 0.10465125] [0.9479505 0.59860294 0.89534875] [0.5436628 0.99557277 0.75526265] [0.4563372 0.00442723 0.24473735] [0.9484143 0.87747184 0.89512872] [0.0515857 0.12252816 0.10487128]] cellpar = Cell([[3.946261735158975, -2.2886175161048214, -0.9471390814152183], [0.5683124849379771, 0.624795413660986, 2.0745167130568705], [-1.311522754651611, -0.6884908806152569, 0.5726960173320339]]) forces = [[ 4.27636556e-09 1.11133300e-09 7.82601770e-09] [-4.27636556e-09 -1.11133300e-09 -7.82601770e-09] [-1.63081427e-08 -6.24556568e-09 1.69449106e-09] [ 1.63081427e-08 6.24556568e-09 -1.69449106e-09] [ 3.08002305e-09 1.22696464e-09 3.99319627e-09] [-3.08002305e-09 -1.22696464e-09 -3.99319627e-09] [-1.27439606e-09 2.71289438e-09 -1.49802667e-09] [ 1.27439606e-09 -2.71289438e-09 1.49802667e-09] [ 3.45225611e-10 -4.23949395e-09 8.29394560e-09] [-3.45225611e-10 4.23949395e-09 -8.29394560e-09] [ 1.51808711e-09 -3.98276146e-09 5.14633031e-09] [-1.51808711e-09 3.98276146e-09 -5.14633031e-09] [-4.33722552e-09 -3.53286316e-09 -1.13519447e-09] [ 4.33722552e-09 3.53286316e-09 1.13519447e-09] [-1.04847943e-08 -8.73699253e-09 -1.39127916e-09] [ 1.04847943e-08 8.73699253e-09 1.39127916e-09]] stress = [-2.20889115e-09 -1.04724939e-09 4.67089049e-10 -1.99726388e-09 9.46306605e-10 -6.10716146e-10] energy per atom = -25.983753264652147 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0