element(s): ['B', 'H'] AFLOW prototype label: A3B5_oC64_36_2a2b_2a4b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9141', '1.2418974', '1.1514638', '0.76124269', '0.31998152', '0.70340368', '0.13880416', '0.6838337', '0.42085684', '0.58942058', '0.09521545', '0.89608859', '0.92412703', '0.31987217', '0.32146366', '0.29312319', '0.21059253', '0.79597957', '0.9695402', '0.40465214', '0.68180843', '0.74817249', '0.2085804', '0.37919244', '0.26915666', '0.070572344', '0.83006535', '0.92770806', '0.18520143'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0.76124269 0.31998152] [0. 0.70340368 0.13880416] [0.89608859 0.92412703 0.31987217] [0.32146366 0.29312319 0.21059253] [0. 0.6838337 0.42085684] [0. 0.58942058 0.09521545] [0.79597957 0.9695402 0.40465214] [0.68180843 0.74817249 0.2085804 ] [0.37919244 0.26915666 0.07057234] [0.83006535 0.92770806 0.18520143]] spacegroup = 36 cell = [[7.9141, 0, 0], [0, 9.8285, 0], [0, 0, 9.1128]] ========================================= Step Time Energy fmax BFGS: 0 10:13:16 -290.789789 12.531957 BFGS: 1 10:13:16 -311.087996 12.922881 BFGS: 2 10:13:16 -327.193770 9.797185 BFGS: 3 10:13:16 -336.954893 10.025774 BFGS: 4 10:13:16 -337.880482 15.037456 BFGS: 5 10:13:17 -337.852254 11.629164 BFGS: 6 10:13:17 -337.727048 13.747428 BFGS: 7 10:13:17 -339.172169 8.442613 BFGS: 8 10:13:17 -338.414028 11.957407 BFGS: 9 10:13:17 -339.298733 9.022916 BFGS: 10 10:13:17 -339.626101 13.700955 BFGS: 11 10:13:18 -339.332419 11.143515 BFGS: 12 10:13:18 -340.083458 6.294015 BFGS: 13 10:13:18 -339.950635 11.934552 BFGS: 14 10:13:18 -340.142375 12.465537 BFGS: 15 10:13:19 -341.567762 3.631641 BFGS: 16 10:13:19 -341.853463 1.805887 BFGS: 17 10:13:19 -342.005814 1.126635 BFGS: 18 10:13:19 -342.115269 0.789950 BFGS: 19 10:13:19 -342.422613 1.580169 BFGS: 20 10:13:20 -342.742025 2.401769 BFGS: 21 10:13:20 -343.067212 3.300236 BFGS: 22 10:13:20 -343.393405 4.234353 BFGS: 23 10:13:20 -343.743009 5.147074 BFGS: 24 10:13:21 -344.150660 6.003738 BFGS: 25 10:13:21 -344.649373 6.786994 BFGS: 26 10:13:21 -345.276519 7.505061 BFGS: 27 10:13:22 -346.014419 8.212499 BFGS: 28 10:13:22 -346.894953 8.905282 BFGS: 29 10:13:22 -347.908800 9.607235 BFGS: 30 10:13:22 -349.046120 10.314975 BFGS: 31 10:13:22 -350.274805 11.012423 BFGS: 32 10:13:23 -351.844754 11.568894 BFGS: 33 10:13:23 -354.056835 11.897898 BFGS: 34 10:13:23 -357.206614 12.157999 BFGS: 35 10:13:23 -361.715865 13.187913 BFGS: 36 10:13:24 -368.391543 17.108588 BFGS: 37 10:13:24 -377.238661 16.765941 BFGS: 38 10:13:24 -369.183112 145.450671 BFGS: 39 10:13:24 -384.168363 17.781190 BFGS: 40 10:13:25 -390.071159 15.106005 BFGS: 41 10:13:25 -399.054483 15.735296 BFGS: 42 10:13:25 -411.272129 21.567643 BFGS: 43 10:13:25 -427.553051 26.670799 BFGS: 44 10:13:25 -438.716208 29.432479 BFGS: 45 10:13:25 -449.387670 23.222664 BFGS: 46 10:13:26 -457.863450 22.564316 BFGS: 47 10:13:26 -466.839164 15.414191 BFGS: 48 10:13:26 -474.551908 20.401826 BFGS: 49 10:13:26 -480.205439 13.898868 BFGS: 50 10:13:26 -485.316669 16.144774 BFGS: 51 10:13:27 -489.752375 12.183649 BFGS: 52 10:13:27 -493.737418 8.551095 BFGS: 53 10:13:27 -496.414618 10.091493 BFGS: 54 10:13:27 -497.994459 8.049549 BFGS: 55 10:13:28 -498.308485 11.246591 BFGS: 56 10:13:28 -498.518030 18.559721 BFGS: 57 10:13:28 -499.282130 10.010746 BFGS: 58 10:13:28 -499.107747 12.803338 BFGS: 59 10:13:28 -499.775902 2.663107 BFGS: 60 10:13:29 -499.951069 3.707843 BFGS: 61 10:13:29 -500.175881 1.880403 BFGS: 62 10:13:29 -500.506233 1.639526 BFGS: 63 10:13:29 -500.865458 2.576327 BFGS: 64 10:13:29 -501.264323 3.743772 BFGS: 65 10:13:30 -501.720248 5.171519 BFGS: 66 10:13:30 -502.210414 6.560776 BFGS: 67 10:13:30 -502.729621 8.043881 BFGS: 68 10:13:30 -503.281215 9.641903 BFGS: 69 10:13:31 -503.863899 11.357768 BFGS: 70 10:13:31 -504.499794 13.196577 BFGS: 71 10:13:31 -505.192584 15.114691 BFGS: 72 10:13:31 -505.972455 17.159602 BFGS: 73 10:13:31 -506.812021 19.747529 BFGS: 74 10:13:31 -507.722616 22.438841 BFGS: 75 10:13:32 -508.635895 25.464091 BFGS: 76 10:13:32 -509.603190 28.422083 BFGS: 77 10:13:32 -510.698704 31.825198 BFGS: 78 10:13:32 -511.696643 35.851863 BFGS: 79 10:13:32 -513.222592 37.922525 BFGS: 80 10:13:33 -514.737490 40.200573 BFGS: 81 10:13:33 -516.248530 42.562958 BFGS: 82 10:13:33 -517.829578 44.921961 BFGS: 83 10:13:33 -519.475722 47.784461 BFGS: 84 10:13:34 -521.706406 50.530739 BFGS: 85 10:13:34 -526.127030 54.833536 BFGS: 86 10:13:34 -531.389781 61.110905 BFGS: 87 10:13:34 -536.859268 66.537286 BFGS: 88 10:13:34 -544.527576 61.160565 BFGS: 89 10:13:35 -553.457798 60.513743 BFGS: 90 10:13:35 -564.617249 57.390748 BFGS: 91 10:13:35 -565.885262 54.826699 BFGS: 92 10:13:35 -575.224667 53.391028 BFGS: 93 10:13:36 -580.936634 48.479139 BFGS: 94 10:13:36 -585.690320 47.722901 BFGS: 95 10:13:36 -589.991095 45.700378 BFGS: 96 10:13:36 -593.778943 43.028430 BFGS: 97 10:13:36 -596.615299 40.387025 BFGS: 98 10:13:36 -599.084906 39.542726 BFGS: 99 10:13:37 -601.330857 37.815327 BFGS: 100 10:13:37 -603.572057 36.087688 BFGS: 101 10:13:37 -605.697862 33.855456 BFGS: 102 10:13:37 -607.765945 31.573038 BFGS: 103 10:13:38 -609.756358 28.905226 BFGS: 104 10:13:38 -611.701692 26.737177 BFGS: 105 10:13:38 -613.621430 24.137824 BFGS: 106 10:13:38 -615.475190 22.776775 BFGS: 107 10:13:38 -617.287818 20.960052 BFGS: 108 10:13:38 -619.016332 19.947821 BFGS: 109 10:13:39 -620.756899 19.044120 BFGS: 110 10:13:39 -622.528995 18.396849 BFGS: 111 10:13:39 -624.347406 17.836986 BFGS: 112 10:13:39 -626.267131 17.393617 BFGS: 113 10:13:39 -628.197894 16.934381 BFGS: 114 10:13:39 -630.316568 16.531296 BFGS: 115 10:13:40 -632.334357 16.081622 BFGS: 116 10:13:40 -634.511352 16.153057 BFGS: 117 10:13:40 -636.555111 15.647042 BFGS: 118 10:13:40 -638.700037 15.394817 BFGS: 119 10:13:40 -640.763816 14.521571 BFGS: 120 10:13:40 -642.884820 14.010975 BFGS: 121 10:13:41 -645.011077 13.341444 BFGS: 122 10:13:41 -647.618059 14.191197 BFGS: 123 10:13:41 -651.481002 15.332513 BFGS: 124 10:13:41 -658.794974 22.380271 BFGS: 125 10:13:41 -663.688421 41.547515 BFGS: 126 10:13:41 -678.160338 31.227851 BFGS: 127 10:13:42 -679.346203 59.631330 BFGS: 128 10:13:42 -685.002783 24.614396 BFGS: 129 10:13:42 -687.871263 13.753676 BFGS: 130 10:13:42 -692.445607 11.017854 BFGS: 131 10:13:42 -697.523963 19.645616 BFGS: 132 10:13:42 -702.732045 42.123866 BFGS: 133 10:13:42 -708.322738 69.285162 BFGS: 134 10:13:42 -709.079469 85.483392 BFGS: 135 10:13:43 -713.393890 67.269100 BFGS: 136 10:13:43 -715.778491 61.863788 BFGS: 137 10:13:43 -718.803123 47.300796 BFGS: 138 10:13:43 -722.060476 38.463726 BFGS: 139 10:13:43 -725.837916 33.820263 BFGS: 140 10:13:43 -729.860153 39.349850 BFGS: 141 10:13:43 -736.277640 46.282884 BFGS: 142 10:13:44 -739.283910 52.702907 BFGS: 143 10:13:44 -748.116234 50.011195 BFGS: 144 10:13:44 -751.673739 24.378402 BFGS: 145 10:13:44 -752.467937 60.726580 BFGS: 146 10:13:44 -755.847651 23.513479 BFGS: 147 10:13:44 -758.156282 17.543004 BFGS: 148 10:13:44 -759.680151 16.589557 BFGS: 149 10:13:45 -760.841381 16.813234 BFGS: 150 10:13:45 -761.653930 15.472601 BFGS: 151 10:13:45 -762.346552 14.663548 BFGS: 152 10:13:45 -762.979905 13.463784 BFGS: 153 10:13:45 -763.594752 12.533291 BFGS: 154 10:13:46 -764.205077 11.621239 BFGS: 155 10:13:46 -764.805510 11.396838 BFGS: 156 10:13:46 -765.396705 11.412684 BFGS: 157 10:13:46 -765.971198 11.369604 BFGS: 158 10:13:46 -766.530209 11.307663 BFGS: 159 10:13:47 -767.069953 11.562715 BFGS: 160 10:13:47 -767.592335 12.187388 BFGS: 161 10:13:47 -768.095501 12.803903 BFGS: 162 10:13:47 -768.582355 13.455330 BFGS: 163 10:13:48 -769.053987 14.073590 BFGS: 164 10:13:48 -769.515568 14.724768 BFGS: 165 10:13:48 -769.970738 15.460320 BFGS: 166 10:13:48 -770.424861 16.146324 BFGS: 167 10:13:49 -770.879637 16.725976 BFGS: 168 10:13:49 -771.335965 17.156423 BFGS: 169 10:13:49 -771.790930 17.407351 BFGS: 170 10:13:49 -772.241570 17.476830 BFGS: 171 10:13:49 -772.683556 17.381775 BFGS: 172 10:13:50 -773.113959 17.154455 BFGS: 173 10:13:50 -773.530518 16.832068 BFGS: 174 10:13:50 -773.932951 16.450408 BFGS: 175 10:13:50 -774.322335 16.039996 BFGS: 176 10:13:50 -774.700397 15.623616 BFGS: 177 10:13:50 -775.070583 15.216217 BFGS: 178 10:13:51 -775.435206 14.826119 BFGS: 179 10:13:51 -775.796911 14.562759 BFGS: 180 10:13:51 -776.157432 14.500675 BFGS: 181 10:13:51 -776.518795 14.453344 BFGS: 182 10:13:51 -776.881904 14.434184 BFGS: 183 10:13:52 -777.248365 14.422168 BFGS: 184 10:13:52 -777.617981 14.439196 BFGS: 185 10:13:52 -777.992615 14.453864 BFGS: 186 10:13:52 -778.370761 14.504021 BFGS: 187 10:13:52 -778.755493 14.536189 BFGS: 188 10:13:53 -779.142459 14.622858 BFGS: 189 10:13:53 -779.538324 14.661660 BFGS: 190 10:13:53 -779.934388 14.786175 BFGS: 191 10:13:53 -780.340958 14.842240 BFGS: 192 10:13:53 -780.747796 14.976429 BFGS: 193 10:13:54 -781.163162 15.075968 BFGS: 194 10:13:54 -781.581890 15.208497 BFGS: 195 10:13:54 -782.005493 15.344263 BFGS: 196 10:13:54 -782.439697 15.475702 BFGS: 197 10:13:54 -782.884521 15.616608 BFGS: 198 10:13:54 -783.344392 15.758616 BFGS: 199 10:13:55 -783.821246 15.911565 BFGS: 200 10:13:55 -784.319621 16.070425 BFGS: 201 10:13:55 -784.842877 16.243496 BFGS: 202 10:13:55 -785.396862 16.428284 BFGS: 203 10:13:55 -785.987380 16.633316 BFGS: 204 10:13:55 -786.623982 16.857948 BFGS: 205 10:13:56 -787.314390 17.119088 BFGS: 206 10:13:56 -788.073876 17.408111 BFGS: 207 10:13:56 -788.917002 17.748230 BFGS: 208 10:13:56 -789.867884 18.142191 BFGS: 209 10:13:56 -790.926506 18.607057 BFGS: 210 10:13:56 -792.098947 19.132704 BFGS: 211 10:13:56 -793.421265 19.757446 BFGS: 212 10:13:57 -794.927567 20.483249 BFGS: 213 10:13:57 -796.674644 21.373553 BFGS: 214 10:13:57 -798.697024 22.401488 BFGS: 215 10:13:57 -801.084861 23.704041 BFGS: 216 10:13:57 -803.809677 25.150984 BFGS: 217 10:13:58 -807.060585 27.078007 BFGS: 218 10:13:58 -810.424004 28.750309 BFGS: 219 10:13:58 -813.734247 32.782040 BFGS: 220 10:13:58 -816.827751 37.392992 BFGS: 221 10:13:58 -819.532305 41.158547 BFGS: 222 10:13:58 -821.659846 43.070234 BFGS: 223 10:13:59 -823.210824 42.875319 BFGS: 224 10:13:59 -824.320704 40.891353 BFGS: 225 10:13:59 -825.259084 38.671601 BFGS: 226 10:13:59 -826.078828 36.951703 BFGS: 227 10:13:59 -827.079949 38.488936 BFGS: 228 10:14:00 -828.136189 39.774383 BFGS: 229 10:14:00 -829.468005 40.937572 BFGS: 230 10:14:00 -830.918033 41.876688 BFGS: 231 10:14:00 -832.418772 42.222635 BFGS: 232 10:14:00 -833.900875 41.993335 BFGS: 233 10:14:01 -835.228971 41.700892 BFGS: 234 10:14:01 -836.354288 41.583056 BFGS: 235 10:14:01 -837.304346 40.962748 BFGS: 236 10:14:01 -838.171633 40.304448 BFGS: 237 10:14:01 -838.978525 39.477163 BFGS: 238 10:14:01 -839.772002 38.871993 BFGS: 239 10:14:02 -840.551242 38.141237 BFGS: 240 10:14:02 -841.333744 37.595801 BFGS: 241 10:14:02 -842.119604 37.192052 BFGS: 242 10:14:02 -842.911027 36.727613 BFGS: 243 10:14:02 -843.708189 36.691575 BFGS: 244 10:14:03 -844.511802 36.240390 BFGS: 245 10:14:03 -845.320631 36.098833 BFGS: 246 10:14:03 -846.136682 35.699472 BFGS: 247 10:14:03 -846.958707 35.448055 BFGS: 248 10:14:03 -847.787037 35.057954 BFGS: 249 10:14:04 -848.620950 34.733102 BFGS: 250 10:14:04 -849.460356 34.319490 BFGS: 251 10:14:04 -850.304920 33.938071 BFGS: 252 10:14:04 -851.153341 33.483926 BFGS: 253 10:14:04 -852.006922 33.037427 BFGS: 254 10:14:04 -852.863091 32.543846 BFGS: 255 10:14:05 -853.723472 32.035893 BFGS: 256 10:14:05 -854.587299 31.478928 BFGS: 257 10:14:05 -855.454615 30.905669 BFGS: 258 10:14:05 -856.324740 30.276918 BFGS: 259 10:14:05 -857.197582 29.627334 BFGS: 260 10:14:06 -858.072306 28.913135 BFGS: 261 10:14:06 -858.948500 28.174628 BFGS: 262 10:14:06 -859.824964 27.357335 BFGS: 263 10:14:06 -860.700701 26.516258 BFGS: 264 10:14:06 -861.573876 25.573462 BFGS: 265 10:14:07 -862.442574 24.618126 BFGS: 266 10:14:07 -863.304151 23.519408 BFGS: 267 10:14:07 -864.153534 22.455372 BFGS: 268 10:14:07 -864.988467 21.142981 BFGS: 269 10:14:07 -865.803651 20.004615 BFGS: 270 10:14:08 -866.592510 18.439846 BFGS: 271 10:14:08 -867.347455 18.366725 BFGS: 272 10:14:08 -868.057772 17.860402 BFGS: 273 10:14:08 -868.710504 18.104164 BFGS: 274 10:14:08 -869.225661 17.709546 BFGS: 275 10:14:08 -869.666601 17.960556 BFGS: 276 10:14:09 -870.019432 17.848347 BFGS: 277 10:14:09 -870.318939 17.988233 BFGS: 278 10:14:09 -870.578293 17.946182 BFGS: 279 10:14:09 -870.819839 17.958290 BFGS: 280 10:14:10 -871.062097 17.831999 BFGS: 281 10:14:10 -871.314592 17.709950 BFGS: 282 10:14:10 -871.591972 17.450122 BFGS: 283 10:14:10 -871.887199 17.240344 BFGS: 284 10:14:10 -872.217315 16.850798 BFGS: 285 10:14:10 -872.559158 16.603592 BFGS: 286 10:14:11 -872.939649 16.121301 BFGS: 287 10:14:11 -873.326405 15.826373 BFGS: 288 10:14:11 -873.744670 15.319420 BFGS: 289 10:14:11 -874.164320 14.942180 BFGS: 290 10:14:11 -874.593015 14.432404 BFGS: 291 10:14:12 -875.008815 13.993686 BFGS: 292 10:14:12 -875.407087 13.496805 BFGS: 293 10:14:12 -875.777339 13.052058 BFGS: 294 10:14:12 -876.118759 12.600254 BFGS: 295 10:14:12 -876.427764 12.191087 BFGS: 296 10:14:12 -876.703935 11.801242 BFGS: 297 10:14:13 -876.951146 11.450147 BFGS: 298 10:14:13 -877.171602 11.120349 BFGS: 299 10:14:13 -877.371533 10.824767 BFGS: 300 10:14:13 -877.556300 10.544614 BFGS: 301 10:14:13 -877.731190 10.281061 BFGS: 302 10:14:14 -877.902247 10.026565 BFGS: 303 10:14:14 -878.073482 9.773006 BFGS: 304 10:14:14 -878.247191 9.517059 BFGS: 305 10:14:14 -878.423780 9.255414 BFGS: 306 10:14:15 -878.606305 8.990685 BFGS: 307 10:14:15 -878.793913 8.711412 BFGS: 308 10:14:15 -878.986956 8.428590 BFGS: 309 10:14:15 -879.185071 8.135871 BFGS: 310 10:14:15 -879.387707 7.837393 BFGS: 311 10:14:16 -879.594560 7.532341 BFGS: 312 10:14:16 -879.804072 7.220630 BFGS: 313 10:14:16 -880.017189 6.909486 BFGS: 314 10:14:16 -880.233082 6.592744 BFGS: 315 10:14:16 -880.450952 6.276070 BFGS: 316 10:14:16 -880.671171 5.952532 BFGS: 317 10:14:17 -880.891874 5.634327 BFGS: 318 10:14:17 -881.113954 5.316214 BFGS: 319 10:14:17 -881.336582 5.038899 BFGS: 320 10:14:17 -881.558692 4.988161 BFGS: 321 10:14:17 -881.778683 4.917903 BFGS: 322 10:14:17 -881.996676 4.821938 BFGS: 323 10:14:18 -882.211026 4.728612 BFGS: 324 10:14:18 -882.420046 4.669805 BFGS: 325 10:14:18 -882.621754 4.592618 BFGS: 326 10:14:18 -882.813177 4.493597 BFGS: 327 10:14:18 -882.992131 4.358761 BFGS: 328 10:14:19 -883.155040 4.165880 BFGS: 329 10:14:19 -883.296751 3.882643 BFGS: 330 10:14:19 -883.411603 4.143852 BFGS: 331 10:14:19 -883.472988 4.385198 BFGS: 332 10:14:19 -883.551490 4.488024 BFGS: 333 10:14:20 -883.658125 4.364871 BFGS: 334 10:14:20 -883.773817 4.059788 BFGS: 335 10:14:21 -883.902236 3.783576 BFGS: 336 10:14:21 -884.007056 3.695068 BFGS: 337 10:14:21 -884.108388 3.792566 BFGS: 338 10:14:21 -884.210724 3.998428 BFGS: 339 10:14:22 -884.314048 4.253367 BFGS: 340 10:14:22 -884.415271 4.516939 BFGS: 341 10:14:22 -884.520149 4.777104 BFGS: 342 10:14:22 -884.632140 5.027303 BFGS: 343 10:14:22 -884.749194 5.259175 BFGS: 344 10:14:23 -884.872439 5.471810 BFGS: 345 10:14:23 -885.000435 5.672263 BFGS: 346 10:14:23 -885.133307 6.029984 BFGS: 347 10:14:23 -885.269077 6.365920 BFGS: 348 10:14:24 -885.409364 6.675319 BFGS: 349 10:14:24 -885.553201 6.958633 BFGS: 350 10:14:24 -885.699968 7.220064 BFGS: 351 10:14:25 -885.849207 7.462193 BFGS: 352 10:14:25 -886.000536 7.688961 BFGS: 353 10:14:25 -886.153694 7.901689 BFGS: 354 10:14:26 -886.308839 8.102614 BFGS: 355 10:14:26 -886.464678 8.296983 BFGS: 356 10:14:26 -886.621242 8.483641 BFGS: 357 10:14:26 -886.778449 8.665402 BFGS: 358 10:14:27 -886.936552 8.842528 BFGS: 359 10:14:27 -887.095349 9.014959 BFGS: 360 10:14:28 -887.254750 9.181602 BFGS: 361 10:14:28 -887.414521 9.343638 BFGS: 362 10:14:28 -887.573091 9.497651 BFGS: 363 10:14:28 -887.731995 9.654929 BFGS: 364 10:14:29 -887.892054 9.807109 BFGS: 365 10:14:29 -888.049616 9.955747 BFGS: 366 10:14:29 -888.208646 10.105913 BFGS: 367 10:14:29 -888.367461 10.242563 BFGS: 368 10:14:29 -888.526858 10.386496 BFGS: 369 10:14:30 -888.686960 10.508120 BFGS: 370 10:14:30 -888.848598 10.635233 BFGS: 371 10:14:30 -889.013958 10.733682 BFGS: 372 10:14:30 -889.181431 10.827734 BFGS: 373 10:14:30 -889.350968 10.898609 BFGS: 374 10:14:30 -889.526839 10.960331 BFGS: 375 10:14:31 -889.706598 10.983963 BFGS: 376 10:14:31 -889.893216 10.983023 BFGS: 377 10:14:31 -890.089236 10.933979 BFGS: 378 10:14:31 -890.294811 10.840631 BFGS: 379 10:14:31 -890.522063 10.685116 BFGS: 380 10:14:31 -890.775937 10.433682 BFGS: 381 10:14:31 -891.081156 10.051006 BFGS: 382 10:14:32 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-1204.122777 22.324690 BFGS: 1058 10:18:38 -1204.482855 22.074700 BFGS: 1059 10:18:39 -1204.833315 21.994883 BFGS: 1060 10:18:39 -1205.245143 21.387047 BFGS: 1061 10:18:39 -1205.643572 21.344619 BFGS: 1062 10:18:40 -1206.310269 20.568832 BFGS: 1063 10:18:40 -1206.767483 20.245112 BFGS: 1064 10:18:40 -1207.185126 19.969616 BFGS: 1065 10:18:40 -1207.596393 19.729916 BFGS: 1066 10:18:40 -1207.987785 19.496806 BFGS: 1067 10:18:40 -1208.379157 19.282048 BFGS: 1068 10:18:41 -1208.758823 19.061774 BFGS: 1069 10:18:41 -1209.139306 18.851516 BFGS: 1070 10:18:42 -1209.512475 18.623894 BFGS: 1071 10:18:42 -1209.885692 18.401556 BFGS: 1072 10:18:43 -1210.254418 18.160467 BFGS: 1073 10:18:43 -1210.623807 17.913078 BFGS: 1074 10:18:43 -1210.991568 17.642668 BFGS: 1075 10:18:44 -1211.358659 17.361180 BFGS: 1076 10:18:44 -1211.726822 17.046659 BFGS: 1077 10:18:44 -1212.097370 16.705432 BFGS: 1078 10:18:44 -1212.469883 16.319463 BFGS: 1079 10:18:44 -1212.847662 15.885548 BFGS: 1080 10:18:44 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-1372.912344 11.937030 BFGS: 9844 11:22:48 -1372.912344 11.937030 BFGS: 9845 11:22:48 -1372.912344 11.937030 BFGS: 9846 11:22:49 -1372.912344 11.937030 BFGS: 9847 11:22:49 -1372.912344 11.937030 BFGS: 9848 11:22:49 -1372.912344 11.937030 BFGS: 9849 11:22:50 -1372.912344 11.937030 BFGS: 9850 11:22:50 -1372.912344 11.937030 BFGS: 9851 11:22:51 -1372.912344 11.937030 BFGS: 9852 11:22:51 -1372.912344 11.937030 BFGS: 9853 11:22:52 -1372.912344 11.937030 BFGS: 9854 11:22:52 -1372.912344 11.937030 BFGS: 9855 11:22:53 -1372.912344 11.937030 BFGS: 9856 11:22:53 -1372.912344 11.937030 BFGS: 9857 11:22:54 -1372.912344 11.937030 BFGS: 9858 11:22:54 -1372.912344 11.937030 BFGS: 9859 11:22:55 -1372.912344 11.937030 BFGS: 9860 11:22:55 -1372.912344 11.937030 BFGS: 9861 11:22:55 -1372.912344 11.937030 BFGS: 9862 11:22:56 -1372.912344 11.937030 BFGS: 9863 11:22:57 -1372.912344 11.937030 BFGS: 9864 11:22:57 -1372.912344 11.937030 BFGS: 9865 11:22:58 -1372.912344 11.937030 BFGS: 9866 11:22:58 -1372.912344 11.937030 BFGS: 9867 11:22:59 -1372.912344 11.937030 BFGS: 9868 11:22:59 -1372.912344 11.937030 BFGS: 9869 11:23:00 -1372.912344 11.937030 BFGS: 9870 11:23:00 -1372.912344 11.937030 BFGS: 9871 11:23:01 -1372.912344 11.937030 BFGS: 9872 11:23:01 -1372.912344 11.937030 BFGS: 9873 11:23:01 -1372.912344 11.937030 BFGS: 9874 11:23:02 -1372.912344 11.937030 BFGS: 9875 11:23:03 -1372.912344 11.937030 BFGS: 9876 11:23:04 -1372.912344 11.937030 BFGS: 9877 11:23:04 -1372.912344 11.937030 BFGS: 9878 11:23:05 -1372.912344 11.937030 BFGS: 9879 11:23:05 -1372.912344 11.937030 BFGS: 9880 11:23:06 -1372.912344 11.937030 BFGS: 9881 11:23:06 -1372.912344 11.937030 BFGS: 9882 11:23:07 -1372.912344 11.937030 BFGS: 9883 11:23:07 -1372.912344 11.937030 BFGS: 9884 11:23:08 -1372.912344 11.937030 BFGS: 9885 11:23:09 -1372.912344 11.937030 BFGS: 9886 11:23:09 -1372.912344 11.937030 BFGS: 9887 11:23:09 -1372.912344 11.937030 BFGS: 9888 11:23:10 -1372.912344 11.937030 BFGS: 9889 11:23:10 -1372.912344 11.937030 BFGS: 9890 11:23:10 -1372.912344 11.937030 BFGS: 9891 11:23:11 -1372.912344 11.937030 BFGS: 9892 11:23:11 -1372.912344 11.937030 BFGS: 9893 11:23:11 -1372.912344 11.937030 BFGS: 9894 11:23:11 -1372.912344 11.937030 BFGS: 9895 11:23:11 -1372.912344 11.937030 BFGS: 9896 11:23:12 -1372.912344 11.937030 BFGS: 9897 11:23:12 -1372.912344 11.937030 BFGS: 9898 11:23:12 -1372.912344 11.937030 BFGS: 9899 11:23:12 -1372.912344 11.937030 BFGS: 9900 11:23:12 -1372.912344 11.937030 BFGS: 9901 11:23:13 -1372.912344 11.937030 BFGS: 9902 11:23:13 -1372.912344 11.937030 BFGS: 9903 11:23:14 -1372.912344 11.937030 BFGS: 9904 11:23:14 -1372.912344 11.937030 BFGS: 9905 11:23:15 -1372.912344 11.937030 BFGS: 9906 11:23:16 -1372.912344 11.937030 BFGS: 9907 11:23:16 -1372.912344 11.937030 BFGS: 9908 11:23:17 -1372.912344 11.937030 BFGS: 9909 11:23:17 -1372.912344 11.937030 BFGS: 9910 11:23:18 -1372.912344 11.937030 BFGS: 9911 11:23:18 -1372.912344 11.937030 BFGS: 9912 11:23:19 -1372.912344 11.937030 BFGS: 9913 11:23:20 -1372.912344 11.937030 BFGS: 9914 11:23:21 -1372.912344 11.937030 BFGS: 9915 11:23:21 -1372.912344 11.937030 BFGS: 9916 11:23:22 -1372.912344 11.937030 BFGS: 9917 11:23:22 -1372.912344 11.937030 BFGS: 9918 11:23:22 -1372.912344 11.937030 BFGS: 9919 11:23:23 -1372.912344 11.937030 BFGS: 9920 11:23:23 -1372.912344 11.937030 BFGS: 9921 11:23:23 -1372.912344 11.937030 BFGS: 9922 11:23:24 -1372.912344 11.937030 BFGS: 9923 11:23:24 -1372.912344 11.937030 BFGS: 9924 11:23:25 -1372.912344 11.937030 BFGS: 9925 11:23:25 -1372.912344 11.937030 BFGS: 9926 11:23:25 -1372.912344 11.937030 BFGS: 9927 11:23:26 -1372.912344 11.937030 BFGS: 9928 11:23:27 -1372.912344 11.937030 BFGS: 9929 11:23:27 -1372.912344 11.937030 BFGS: 9930 11:23:27 -1372.912344 11.937030 BFGS: 9931 11:23:28 -1372.912344 11.937030 BFGS: 9932 11:23:28 -1372.912344 11.937030 BFGS: 9933 11:23:28 -1372.912344 11.937030 BFGS: 9934 11:23:28 -1372.912344 11.937030 BFGS: 9935 11:23:28 -1372.912344 11.937030 BFGS: 9936 11:23:29 -1372.912344 11.937030 BFGS: 9937 11:23:29 -1372.912344 11.937030 BFGS: 9938 11:23:30 -1372.912344 11.937030 BFGS: 9939 11:23:30 -1372.912344 11.937030 BFGS: 9940 11:23:31 -1372.912344 11.937030 BFGS: 9941 11:23:31 -1372.912344 11.937030 BFGS: 9942 11:23:31 -1372.912344 11.937030 BFGS: 9943 11:23:32 -1372.912344 11.937030 BFGS: 9944 11:23:32 -1372.912344 11.937030 BFGS: 9945 11:23:32 -1372.912344 11.937030 BFGS: 9946 11:23:33 -1372.912344 11.937030 BFGS: 9947 11:23:33 -1372.912344 11.937030 BFGS: 9948 11:23:34 -1372.912344 11.937030 BFGS: 9949 11:23:34 -1372.912344 11.937030 BFGS: 9950 11:23:34 -1372.912344 11.937030 BFGS: 9951 11:23:35 -1372.912344 11.937030 BFGS: 9952 11:23:35 -1372.912344 11.937030 BFGS: 9953 11:23:35 -1372.912344 11.937030 BFGS: 9954 11:23:35 -1372.912344 11.937030 BFGS: 9955 11:23:36 -1372.912344 11.937030 BFGS: 9956 11:23:36 -1372.912344 11.937030 BFGS: 9957 11:23:37 -1372.912344 11.937030 BFGS: 9958 11:23:37 -1372.912344 11.937030 BFGS: 9959 11:23:37 -1372.912344 11.937030 BFGS: 9960 11:23:38 -1372.912344 11.937030 BFGS: 9961 11:23:38 -1372.912344 11.937030 BFGS: 9962 11:23:39 -1372.912344 11.937030 BFGS: 9963 11:23:39 -1372.912344 11.937030 BFGS: 9964 11:23:40 -1372.912344 11.937030 BFGS: 9965 11:23:40 -1372.912344 11.937030 BFGS: 9966 11:23:40 -1372.912344 11.937030 BFGS: 9967 11:23:41 -1372.912344 11.937030 BFGS: 9968 11:23:41 -1372.912344 11.937030 BFGS: 9969 11:23:41 -1372.912344 11.937030 BFGS: 9970 11:23:42 -1372.912344 11.937030 BFGS: 9971 11:23:42 -1372.912344 11.937030 BFGS: 9972 11:23:43 -1372.912344 11.937030 BFGS: 9973 11:23:43 -1372.912344 11.937030 BFGS: 9974 11:23:43 -1372.912344 11.937030 BFGS: 9975 11:23:44 -1372.912344 11.937030 BFGS: 9976 11:23:44 -1372.912344 11.937030 BFGS: 9977 11:23:44 -1372.912344 11.937030 BFGS: 9978 11:23:44 -1372.912344 11.937030 BFGS: 9979 11:23:44 -1372.912344 11.937030 BFGS: 9980 11:23:44 -1372.912344 11.937030 BFGS: 9981 11:23:45 -1372.912344 11.937030 BFGS: 9982 11:23:45 -1372.912344 11.937030 BFGS: 9983 11:23:45 -1372.912344 11.937030 BFGS: 9984 11:23:45 -1372.912344 11.937030 BFGS: 9985 11:23:46 -1372.912344 11.937030 BFGS: 9986 11:23:46 -1372.912344 11.937030 BFGS: 9987 11:23:47 -1372.912344 11.937030 BFGS: 9988 11:23:47 -1372.912344 11.937030 BFGS: 9989 11:23:48 -1372.912344 11.937030 BFGS: 9990 11:23:48 -1372.912344 11.937030 BFGS: 9991 11:23:48 -1372.912344 11.937030 BFGS: 9992 11:23:49 -1372.912344 11.937030 BFGS: 9993 11:23:50 -1372.912344 11.937030 BFGS: 9994 11:23:50 -1372.912344 11.937030 BFGS: 9995 11:23:51 -1372.912344 11.937030 BFGS: 9996 11:23:51 -1372.912344 11.937030 BFGS: 9997 11:23:51 -1372.912344 11.937030 BFGS: 9998 11:23:52 -1372.912344 11.937030 BFGS: 9999 11:23:52 -1372.912344 11.937030 BFGS: 10000 11:23:52 -1372.912344 11.937030 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 31.44132542307144 eV/Angstrom Maximum stress component: 1.157143855957712 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 1.47515807e-01 9.12314860e-01] [1.31941487e-27 8.52484193e-01 4.12314860e-01] [5.00000000e-01 6.47515807e-01 9.12314860e-01] [5.00000000e-01 3.52484193e-01 4.12314860e-01] [0.00000000e+00 9.40119000e-01 7.81813476e-01] [1.30228772e-26 5.98809997e-02 2.81813476e-01] [5.00000000e-01 4.40119000e-01 7.81813476e-01] [5.00000000e-01 5.59881000e-01 2.81813476e-01] [6.96320107e-01 1.00454474e-01 5.46146935e-01] [3.03679893e-01 8.99545526e-01 4.61469346e-02] [6.96320107e-01 8.99545526e-01 4.61469346e-02] [3.03679893e-01 1.00454474e-01 5.46146935e-01] [1.96320107e-01 6.00454474e-01 5.46146935e-01] [8.03679893e-01 3.99545526e-01 4.61469346e-02] [1.96320107e-01 3.99545526e-01 4.61469346e-02] [8.03679893e-01 6.00454474e-01 5.46146935e-01] [1.92826685e-01 4.76329127e-01 5.12667862e-01] [8.07173315e-01 5.23670873e-01 1.26678620e-02] [1.92826685e-01 5.23670873e-01 1.26678620e-02] [8.07173315e-01 4.76329127e-01 5.12667862e-01] [6.92826685e-01 9.76329127e-01 5.12667862e-01] [3.07173315e-01 2.36708730e-02 1.26678620e-02] [6.92826685e-01 2.36708730e-02 1.26678620e-02] [3.07173315e-01 9.76329127e-01 5.12667862e-01] [0.00000000e+00 1.39185088e-02 9.74765251e-01] [1.56889114e-35 9.86081491e-01 4.74765251e-01] [5.00000000e-01 5.13918509e-01 9.74765251e-01] [5.00000000e-01 4.86081491e-01 4.74765251e-01] [0.00000000e+00 6.58491894e-02 8.25765067e-01] [1.98088670e-35 9.34150811e-01 3.25765067e-01] [5.00000000e-01 5.65849189e-01 8.25765067e-01] [5.00000000e-01 4.34150811e-01 3.25765067e-01] [8.61473291e-01 7.23587021e-02 8.32390166e-01] [1.38526709e-01 9.27641298e-01 3.32390166e-01] [8.61473291e-01 9.27641298e-01 3.32390166e-01] [1.38526709e-01 7.23587021e-02 8.32390166e-01] [3.61473291e-01 5.72358702e-01 8.32390166e-01] [6.38526709e-01 4.27641298e-01 3.32390166e-01] [3.61473291e-01 4.27641298e-01 3.32390166e-01] [6.38526709e-01 5.72358702e-01 8.32390166e-01] [9.24498643e-01 2.76604127e-02 8.07624665e-01] [7.55013567e-02 9.72339587e-01 3.07624665e-01] [9.24498643e-01 9.72339587e-01 3.07624665e-01] [7.55013567e-02 2.76604127e-02 8.07624665e-01] [4.24498643e-01 5.27660413e-01 8.07624665e-01] [5.75501357e-01 4.72339587e-01 3.07624665e-01] [4.24498643e-01 4.72339587e-01 3.07624665e-01] [5.75501357e-01 5.27660413e-01 8.07624665e-01] [4.28161418e-01 5.14418959e-01 6.07924846e-01] [5.71838582e-01 4.85581041e-01 1.07924846e-01] [4.28161418e-01 4.85581041e-01 1.07924846e-01] [5.71838582e-01 5.14418959e-01 6.07924846e-01] [9.28161418e-01 1.44189588e-02 6.07924846e-01] [7.18385817e-02 9.85581041e-01 1.07924846e-01] [9.28161418e-01 9.85581041e-01 1.07924846e-01] [7.18385817e-02 1.44189588e-02 6.07924846e-01] [9.26223659e-01 5.98330021e-02 6.47722656e-01] [7.37763411e-02 9.40166998e-01 1.47722656e-01] [9.26223659e-01 9.40166998e-01 1.47722656e-01] [7.37763411e-02 5.98330021e-02 6.47722656e-01] [4.26223659e-01 5.59833002e-01 6.47722656e-01] [5.73776341e-01 4.40166998e-01 1.47722656e-01] [4.26223659e-01 4.40166998e-01 1.47722656e-01] [5.73776341e-01 5.59833002e-01 6.47722656e-01]] cellpar = Cell([4.2284608207213665, 13.06367592072805, 2.876003993803184]) forces = [[ 0.00000000e+00 3.43394472e+00 -2.31848670e+01] [ 0.00000000e+00 -3.43394472e+00 -2.31848670e+01] [ 0.00000000e+00 3.43394472e+00 -2.31848670e+01] [ 0.00000000e+00 -3.43394472e+00 -2.31848670e+01] [-2.13482716e-28 4.60245517e+00 -7.73566376e+00] [ 2.13482716e-28 -4.60245517e+00 -7.73566376e+00] [-4.26965431e-28 4.60245517e+00 -7.73566376e+00] [ 4.26965431e-28 -4.60245517e+00 -7.73566376e+00] [ 2.37477846e-01 4.96004058e-01 5.66354534e+00] [-2.37477846e-01 -4.96004058e-01 5.66354534e+00] [ 2.37477846e-01 -4.96004058e-01 5.66354534e+00] [-2.37477846e-01 4.96004058e-01 5.66354534e+00] [ 2.37477846e-01 4.96004058e-01 5.66354534e+00] [-2.37477846e-01 -4.96004058e-01 5.66354534e+00] [ 2.37477846e-01 -4.96004058e-01 5.66354534e+00] [-2.37477846e-01 4.96004058e-01 5.66354534e+00] [ 5.61052673e+00 1.73960562e+00 5.85755858e+00] [-5.61052673e+00 -1.73960562e+00 5.85755858e+00] [ 5.61052673e+00 -1.73960562e+00 5.85755858e+00] [-5.61052673e+00 1.73960562e+00 5.85755858e+00] [ 5.61052673e+00 1.73960562e+00 5.85755858e+00] [-5.61052673e+00 -1.73960562e+00 5.85755858e+00] [ 5.61052673e+00 -1.73960562e+00 5.85755858e+00] [-5.61052673e+00 1.73960562e+00 5.85755858e+00] [ 0.00000000e+00 -2.11404353e+00 -1.81128935e+01] [ 0.00000000e+00 2.11404353e+00 -1.81128935e+01] [ 0.00000000e+00 -2.11404353e+00 -1.81128935e+01] [ 0.00000000e+00 2.11404353e+00 -1.81128935e+01] [ 0.00000000e+00 4.99217964e+00 3.14413254e+01] [ 0.00000000e+00 -4.99217964e+00 3.14413254e+01] [ 0.00000000e+00 4.99217964e+00 3.14413254e+01] [ 0.00000000e+00 -4.99217964e+00 3.14413254e+01] [ 1.97327666e-01 -1.03741655e+00 -9.20269161e+00] [-1.97327666e-01 1.03741655e+00 -9.20269161e+00] [ 1.97327666e-01 1.03741655e+00 -9.20269161e+00] [-1.97327666e-01 -1.03741655e+00 -9.20269161e+00] [ 1.97327666e-01 -1.03741655e+00 -9.20269161e+00] [-1.97327666e-01 1.03741655e+00 -9.20269161e+00] [ 1.97327666e-01 1.03741655e+00 -9.20269161e+00] [-1.97327666e-01 -1.03741655e+00 -9.20269161e+00] [-6.58030986e+00 -1.49640508e+00 -4.51009450e+00] [ 6.58030986e+00 1.49640508e+00 -4.51009450e+00] [-6.58030986e+00 1.49640508e+00 -4.51009450e+00] [ 6.58030986e+00 -1.49640508e+00 -4.51009450e+00] [-6.58030986e+00 -1.49640508e+00 -4.51009450e+00] [ 6.58030986e+00 1.49640508e+00 -4.51009450e+00] [-6.58030986e+00 1.49640508e+00 -4.51009450e+00] [ 6.58030986e+00 -1.49640508e+00 -4.51009450e+00] [-5.11417877e+00 -1.51675674e+00 -1.16843700e+01] [ 5.11417877e+00 1.51675674e+00 -1.16843700e+01] [-5.11417877e+00 1.51675674e+00 -1.16843700e+01] [ 5.11417877e+00 -1.51675674e+00 -1.16843700e+01] [-5.11417877e+00 -1.51675674e+00 -1.16843700e+01] [ 5.11417877e+00 1.51675674e+00 -1.16843700e+01] [-5.11417877e+00 1.51675674e+00 -1.16843700e+01] [ 5.11417877e+00 -1.51675674e+00 -1.16843700e+01] [ 2.58025325e+00 -7.54598582e-01 2.26721016e+01] [-2.58025325e+00 7.54598582e-01 2.26721016e+01] [ 2.58025325e+00 7.54598582e-01 2.26721016e+01] [-2.58025325e+00 -7.54598582e-01 2.26721016e+01] [ 2.58025325e+00 -7.54598582e-01 2.26721016e+01] [-2.58025325e+00 7.54598582e-01 2.26721016e+01] [ 2.58025325e+00 7.54598582e-01 2.26721016e+01] [-2.58025325e+00 -7.54598582e-01 2.26721016e+01]] stress = [ 1.15714386 0.1214748 -0.42157807 0. 0. 0. ] energy per atom = -21.45175538130715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0