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 19:01:51 -290.789789 12.531957 BFGS: 1 19:01:52 -311.087996 12.922881 BFGS: 2 19:01:52 -327.193770 9.797185 BFGS: 3 19:01:53 -336.954893 10.025774 BFGS: 4 19:01:54 -337.880482 15.037456 BFGS: 5 19:01:55 -337.852254 11.629164 BFGS: 6 19:01:56 -337.727048 13.747428 BFGS: 7 19:01:56 -339.172169 8.442613 BFGS: 8 19:01:57 -338.414028 11.957407 BFGS: 9 19:01:58 -339.298733 9.022916 BFGS: 10 19:01:59 -339.626101 13.700955 BFGS: 11 19:02:00 -339.332419 11.143515 BFGS: 12 19:02:01 -340.083458 6.294015 BFGS: 13 19:02:02 -339.950635 11.934552 BFGS: 14 19:02:03 -340.142375 12.465537 BFGS: 15 19:02:04 -341.567762 3.631641 BFGS: 16 19:02:05 -341.853463 1.805887 BFGS: 17 19:02:06 -342.005814 1.126635 BFGS: 18 19:02:07 -342.115269 0.789950 BFGS: 19 19:02:07 -342.422613 1.580169 BFGS: 20 19:02:08 -342.742025 2.401769 BFGS: 21 19:02:09 -343.067212 3.300236 BFGS: 22 19:02:10 -343.393405 4.234353 BFGS: 23 19:02:11 -343.743009 5.147074 BFGS: 24 19:02:12 -344.150660 6.003738 BFGS: 25 19:02:13 -344.649373 6.786994 BFGS: 26 19:02:14 -345.276519 7.505061 BFGS: 27 19:02:15 -346.014419 8.212499 BFGS: 28 19:02:16 -346.894953 8.905282 BFGS: 29 19:02:17 -347.908800 9.607235 BFGS: 30 19:02:18 -349.046120 10.314975 BFGS: 31 19:02:19 -350.274805 11.012423 BFGS: 32 19:02:20 -351.844754 11.568894 BFGS: 33 19:02:21 -354.056835 11.897898 BFGS: 34 19:02:23 -357.206614 12.157999 BFGS: 35 19:02:24 -361.715865 13.187913 BFGS: 36 19:02:25 -368.391543 17.108588 BFGS: 37 19:02:26 -377.238661 16.765941 BFGS: 38 19:02:27 -369.183112 145.450671 BFGS: 39 19:02:28 -384.168363 17.781190 BFGS: 40 19:02:29 -390.071159 15.106005 BFGS: 41 19:02:30 -399.054483 15.735296 BFGS: 42 19:02:32 -411.272129 21.567643 BFGS: 43 19:02:33 -427.553051 26.670799 BFGS: 44 19:02:34 -438.716208 29.432479 BFGS: 45 19:02:34 -449.387670 23.222664 BFGS: 46 19:02:35 -457.863450 22.564316 BFGS: 47 19:02:36 -466.839164 15.414191 BFGS: 48 19:02:37 -474.551908 20.401826 BFGS: 49 19:02:38 -480.205439 13.898868 BFGS: 50 19:02:39 -485.316669 16.144774 BFGS: 51 19:02:40 -489.752375 12.183649 BFGS: 52 19:02:41 -493.737418 8.551095 BFGS: 53 19:02:42 -496.414618 10.091493 BFGS: 54 19:02:43 -497.994459 8.049549 BFGS: 55 19:02:44 -498.308485 11.246591 BFGS: 56 19:02:45 -498.518030 18.559721 BFGS: 57 19:02:46 -499.282130 10.010746 BFGS: 58 19:02:47 -499.107747 12.803338 BFGS: 59 19:02:48 -499.775902 2.663107 BFGS: 60 19:02:49 -499.951069 3.707843 BFGS: 61 19:02:50 -500.175881 1.880403 BFGS: 62 19:02:50 -500.506233 1.639526 BFGS: 63 19:02:52 -500.865458 2.576327 BFGS: 64 19:02:53 -501.264323 3.743772 BFGS: 65 19:02:54 -501.720248 5.171519 BFGS: 66 19:02:55 -502.210414 6.560776 BFGS: 67 19:02:56 -502.729621 8.043881 BFGS: 68 19:02:57 -503.281215 9.641903 BFGS: 69 19:02:58 -503.863899 11.357768 BFGS: 70 19:02:59 -504.499794 13.196577 BFGS: 71 19:03:00 -505.192584 15.114691 BFGS: 72 19:03:01 -505.972455 17.159602 BFGS: 73 19:03:02 -506.812021 19.747529 BFGS: 74 19:03:03 -507.722616 22.438841 BFGS: 75 19:03:04 -508.635895 25.464091 BFGS: 76 19:03:05 -509.603190 28.422083 BFGS: 77 19:03:06 -510.698704 31.825198 BFGS: 78 19:03:07 -511.696643 35.851863 BFGS: 79 19:03:08 -513.222592 37.922525 BFGS: 80 19:03:09 -514.737490 40.200573 BFGS: 81 19:03:10 -516.248530 42.562958 BFGS: 82 19:03:11 -517.829578 44.921960 BFGS: 83 19:03:12 -519.475722 47.784461 BFGS: 84 19:03:14 -521.706406 50.530739 BFGS: 85 19:03:14 -526.127028 54.833539 BFGS: 86 19:03:16 -531.389778 61.110911 BFGS: 87 19:03:17 -536.859263 66.537295 BFGS: 88 19:03:18 -544.527566 61.160585 BFGS: 89 19:03:19 -553.457776 60.513776 BFGS: 90 19:03:20 -564.617182 57.390812 BFGS: 91 19:03:21 -565.885451 54.826755 BFGS: 92 19:03:22 -575.224697 53.391057 BFGS: 93 19:03:23 -580.936653 48.479228 BFGS: 94 19:03:24 -585.690333 47.723018 BFGS: 95 19:03:25 -589.991108 45.700460 BFGS: 96 19:03:26 -593.778946 43.028474 BFGS: 97 19:03:27 -596.615309 40.387053 BFGS: 98 19:03:28 -599.084928 39.542714 BFGS: 99 19:03:29 -601.330890 37.815302 BFGS: 100 19:03:30 -603.572098 36.087666 BFGS: 101 19:03:31 -605.697912 33.855432 BFGS: 102 19:03:32 -607.766002 31.573030 BFGS: 103 19:03:33 -609.756424 28.905213 BFGS: 104 19:03:34 -611.701764 26.737197 BFGS: 105 19:03:36 -613.621507 24.137814 BFGS: 106 19:03:37 -615.475270 22.776781 BFGS: 107 19:03:38 -617.287902 20.960072 BFGS: 108 19:03:39 -619.016422 19.947828 BFGS: 109 19:03:40 -620.756995 19.044124 BFGS: 110 19:03:41 -622.529100 18.396845 BFGS: 111 19:03:42 -624.347518 17.836973 BFGS: 112 19:03:43 -626.267253 17.393595 BFGS: 113 19:03:44 -628.198021 16.934349 BFGS: 114 19:03:45 -630.316705 16.531253 BFGS: 115 19:03:46 -632.334496 16.081570 BFGS: 116 19:03:47 -634.511491 16.152965 BFGS: 117 19:03:48 -636.555250 15.646899 BFGS: 118 19:03:49 -638.700174 15.394657 BFGS: 119 19:03:50 -640.763953 14.521392 BFGS: 120 19:03:51 -642.884956 14.010789 BFGS: 121 19:03:53 -645.011215 13.341342 BFGS: 122 19:03:54 -647.618113 14.191112 BFGS: 123 19:03:55 -651.480657 15.332520 BFGS: 124 19:03:56 -658.793329 22.375877 BFGS: 125 19:03:57 -663.681726 41.541419 BFGS: 126 19:03:58 -678.153921 31.219176 BFGS: 127 19:03:59 -679.346026 59.602447 BFGS: 128 19:04:00 -684.996873 24.616553 BFGS: 129 19:04:01 -687.866191 13.740866 BFGS: 130 19:04:02 -692.438485 11.014800 BFGS: 131 19:04:03 -697.512472 19.667138 BFGS: 132 19:04:04 -702.724346 42.113620 BFGS: 133 19:04:05 -708.354385 69.114978 BFGS: 134 19:04:07 -709.176888 85.145154 BFGS: 135 19:04:08 -713.404522 64.630665 BFGS: 136 19:04:09 -715.712264 60.596312 BFGS: 137 19:04:10 -718.967552 46.057837 BFGS: 138 19:04:11 -722.415394 37.669162 BFGS: 139 19:04:12 -726.248963 33.518453 BFGS: 140 19:04:13 -730.318913 37.492715 BFGS: 141 19:04:14 -736.465212 41.300884 BFGS: 142 19:04:15 -744.093483 49.425952 BFGS: 143 19:04:16 -750.002614 46.398016 BFGS: 144 19:04:17 -752.818676 41.490761 BFGS: 145 19:04:18 -755.092151 20.809580 BFGS: 146 19:04:19 -756.710489 23.485769 BFGS: 147 19:04:20 -758.809038 15.335165 BFGS: 148 19:04:21 -760.075129 14.477688 BFGS: 149 19:04:22 -760.908995 14.974400 BFGS: 150 19:04:24 -761.599687 14.464919 BFGS: 151 19:04:25 -762.273183 14.414115 BFGS: 152 19:04:26 -762.919284 14.464561 BFGS: 153 19:04:27 -763.568288 14.302711 BFGS: 154 19:04:28 -764.208781 14.077923 BFGS: 155 19:04:29 -764.844039 13.760082 BFGS: 156 19:04:30 -765.466603 13.397454 BFGS: 157 19:04:31 -766.074726 12.986465 BFGS: 158 19:04:32 -766.664211 12.554166 BFGS: 159 19:04:33 -767.233253 12.436900 BFGS: 160 19:04:34 -767.779711 12.685117 BFGS: 161 19:04:35 -768.302889 12.940648 BFGS: 162 19:04:36 -768.802215 13.197238 BFGS: 163 19:04:37 -769.277924 13.449457 BFGS: 164 19:04:38 -769.730488 13.692404 BFGS: 165 19:04:39 -770.160912 13.921953 BFGS: 166 19:04:40 -770.570536 14.134434 BFGS: 167 19:04:41 -770.961198 14.326680 BFGS: 168 19:04:42 -771.335131 14.495719 BFGS: 169 19:04:44 -771.694961 14.715930 BFGS: 170 19:04:45 -772.043503 15.090370 BFGS: 171 19:04:46 -772.383588 15.416948 BFGS: 172 19:04:47 -772.717890 15.688219 BFGS: 173 19:04:48 -773.048216 15.900327 BFGS: 174 19:04:49 -773.376660 16.053622 BFGS: 175 19:04:50 -773.704061 16.150216 BFGS: 176 19:04:51 -774.030946 16.195469 BFGS: 177 19:04:52 -774.357343 16.196278 BFGS: 178 19:04:53 -774.682993 16.161117 BFGS: 179 19:04:54 -775.007440 16.099049 BFGS: 180 19:04:55 -775.330200 16.019386 BFGS: 181 19:04:56 -775.650855 15.930945 BFGS: 182 19:04:57 -775.969282 15.841691 BFGS: 183 19:04:59 -776.285226 15.758312 BFGS: 184 19:05:00 -776.598968 15.686105 BFGS: 185 19:05:01 -776.910833 15.628838 BFGS: 186 19:05:02 -777.221361 15.589025 BFGS: 187 19:05:03 -777.531140 15.568124 BFGS: 188 19:05:04 -777.840883 15.566784 BFGS: 189 19:05:05 -778.151287 15.585003 BFGS: 190 19:05:06 -778.463082 15.622513 BFGS: 191 19:05:08 -778.776948 15.678727 BFGS: 192 19:05:09 -779.093532 15.753118 BFGS: 193 19:05:10 -779.413386 15.845136 BFGS: 194 19:05:11 -779.736850 15.954881 BFGS: 195 19:05:12 -780.055082 16.124060 BFGS: 196 19:05:13 -780.369485 16.320489 BFGS: 197 19:05:14 -780.680868 16.533329 BFGS: 198 19:05:15 -780.989331 16.756348 BFGS: 199 19:05:16 -781.296104 16.986357 BFGS: 200 19:05:17 -781.599368 17.220652 BFGS: 201 19:05:18 -781.900573 17.461368 BFGS: 202 19:05:20 -782.199146 17.710774 BFGS: 203 19:05:21 -782.497636 17.962738 BFGS: 204 19:05:22 -782.792881 18.214808 BFGS: 205 19:05:23 -783.087827 18.476424 BFGS: 206 19:05:24 -783.380170 18.737500 BFGS: 207 19:05:25 -783.673247 19.009843 BFGS: 208 19:05:26 -783.963783 19.278287 BFGS: 209 19:05:27 -784.256814 19.563306 BFGS: 210 19:05:29 -784.546260 19.835278 BFGS: 211 19:05:30 -784.842243 20.140302 BFGS: 212 19:05:31 -785.128012 20.393162 BFGS: 213 19:05:32 -785.456887 20.864959 BFGS: 214 19:05:33 -785.765562 21.243705 BFGS: 215 19:05:34 -786.164597 22.393449 BFGS: 216 19:05:35 -786.485274 22.580490 BFGS: 217 19:05:36 -786.806211 22.788576 BFGS: 218 19:05:38 -787.129235 23.016291 BFGS: 219 19:05:39 -787.455775 23.263753 BFGS: 220 19:05:40 -787.787242 23.531337 BFGS: 221 19:05:41 -788.124631 23.819401 BFGS: 222 19:05:42 -788.468873 24.128347 BFGS: 223 19:05:43 -788.820631 24.458486 BFGS: 224 19:05:44 -789.180857 24.810917 BFGS: 225 19:05:46 -789.549553 25.183522 BFGS: 226 19:05:47 -789.926582 25.577535 BFGS: 227 19:05:48 -790.311794 25.991348 BFGS: 228 19:05:49 -790.704895 26.424424 BFGS: 229 19:05:50 -791.105273 26.874665 BFGS: 230 19:05:51 -791.512183 27.340344 BFGS: 231 19:05:52 -791.925238 27.821318 BFGS: 232 19:05:53 -792.342009 28.309049 BFGS: 233 19:05:55 -792.761404 28.804477 BFGS: 234 19:05:56 -793.181755 29.302624 BFGS: 235 19:05:57 -793.601424 29.800877 BFGS: 236 19:05:58 -794.018874 30.295213 BFGS: 237 19:05:59 -794.432670 30.783255 BFGS: 238 19:06:01 -794.841478 31.261280 BFGS: 239 19:06:02 -795.242099 31.722876 BFGS: 240 19:06:03 -795.634787 32.163976 BFGS: 241 19:06:04 -796.020710 32.582928 BFGS: 242 19:06:06 -796.401494 32.973128 BFGS: 243 19:06:07 -796.778927 33.342783 BFGS: 244 19:06:08 -797.154984 33.688349 BFGS: 245 19:06:09 -797.532240 34.011005 BFGS: 246 19:06:10 -797.911761 34.310443 BFGS: 247 19:06:11 -798.294880 34.588484 BFGS: 248 19:06:12 -798.682187 34.843895 BFGS: 249 19:06:13 -799.074610 35.073466 BFGS: 250 19:06:15 -799.472196 35.282828 BFGS: 251 19:06:16 -799.876281 35.465095 BFGS: 252 19:06:17 -800.287377 35.618604 BFGS: 253 19:06:18 -800.706320 35.737725 BFGS: 254 19:06:19 -801.133134 35.824532 BFGS: 255 19:06:20 -801.569336 35.869628 BFGS: 256 19:06:21 -802.015005 35.869960 BFGS: 257 19:06:22 -802.471231 35.817743 BFGS: 258 19:06:24 -802.939514 35.705781 BFGS: 259 19:06:25 -803.420233 35.525268 BFGS: 260 19:06:26 -803.914203 35.266487 BFGS: 261 19:06:27 -804.421667 34.917801 BFGS: 262 19:06:28 -804.943107 34.466932 BFGS: 263 19:06:30 -805.478395 33.900214 BFGS: 264 19:06:31 -806.027179 33.205224 BFGS: 265 19:06:32 -806.589606 32.369101 BFGS: 266 19:06:33 -807.165681 31.383693 BFGS: 267 19:06:34 -807.755507 30.245865 BFGS: 268 19:06:36 -808.360362 28.961224 BFGS: 269 19:06:37 -808.981335 27.543150 BFGS: 270 19:06:38 -809.621037 26.015492 BFGS: 271 19:06:39 -810.280271 24.405525 BFGS: 272 19:06:40 -810.963361 22.754448 BFGS: 273 19:06:41 -811.671269 21.084204 BFGS: 274 19:06:42 -812.410417 19.453857 BFGS: 275 19:06:43 -813.171533 17.865947 BFGS: 276 19:06:44 -813.973211 16.428560 BFGS: 277 19:06:46 -814.770930 15.398286 BFGS: 278 19:06:47 -815.594646 15.195234 BFGS: 279 19:06:48 -816.374621 14.950562 BFGS: 280 19:06:49 -817.111316 14.808462 BFGS: 281 19:06:51 -817.820107 14.638668 BFGS: 282 19:06:52 -818.505415 14.519492 BFGS: 283 19:06:53 -819.175383 14.406032 BFGS: 284 19:06:54 -819.835055 14.316433 BFGS: 285 19:06:55 -820.487876 14.347136 BFGS: 286 19:06:57 -821.137756 14.553513 BFGS: 287 19:06:58 -821.786491 14.771212 BFGS: 288 19:06:59 -822.436366 14.994971 BFGS: 289 19:07:00 -823.088553 15.218362 BFGS: 290 19:07:01 -823.744775 15.436719 BFGS: 291 19:07:02 -824.405110 15.786133 BFGS: 292 19:07:04 -825.070348 16.498255 BFGS: 293 19:07:05 -825.740330 17.185370 BFGS: 294 19:07:06 -826.415380 17.846162 BFGS: 295 19:07:07 -827.095025 18.484126 BFGS: 296 19:07:08 -827.779226 19.097788 BFGS: 297 19:07:10 -828.467343 19.690410 BFGS: 298 19:07:11 -829.159011 20.261813 BFGS: 299 19:07:12 -829.852908 20.812324 BFGS: 300 19:07:13 -830.549938 21.341804 BFGS: 301 19:07:14 -831.248194 21.856177 BFGS: 302 19:07:15 -831.942389 22.346324 BFGS: 303 19:07:17 -832.625386 22.816262 BFGS: 304 19:07:18 -833.297748 23.262160 BFGS: 305 19:07:19 -833.959684 23.691908 BFGS: 306 19:07:21 -834.612055 24.102710 BFGS: 307 19:07:22 -835.255413 24.506982 BFGS: 308 19:07:23 -835.890506 24.884984 BFGS: 309 19:07:25 -836.517878 25.261306 BFGS: 310 19:07:26 -837.138764 25.621232 BFGS: 311 19:07:27 -837.753919 25.976945 BFGS: 312 19:07:29 -838.364433 26.321877 BFGS: 313 19:07:30 -838.971826 26.661963 BFGS: 314 19:07:31 -839.568174 26.987321 BFGS: 315 19:07:33 -840.165326 27.313173 BFGS: 316 19:07:34 -840.747193 27.657360 BFGS: 317 19:07:36 -841.308555 27.986382 BFGS: 318 19:07:37 -841.911861 28.319005 BFGS: 319 19:07:38 -842.513427 28.675586 BFGS: 320 19:07:40 -843.123974 29.009182 BFGS: 321 19:07:41 -843.740344 29.368020 BFGS: 322 19:07:43 -844.366635 29.704730 BFGS: 323 19:07:44 -845.002106 30.057127 BFGS: 324 19:07:45 -845.648297 30.383919 BFGS: 325 19:07:47 -846.303268 30.718823 BFGS: 326 19:07:48 -846.970025 31.028049 BFGS: 327 19:07:50 -847.645670 31.331807 BFGS: 328 19:07:51 -848.332197 31.605090 BFGS: 329 19:07:52 -849.025864 31.872937 BFGS: 330 19:07:54 -849.728609 32.098368 BFGS: 331 19:07:55 -850.434512 32.314805 BFGS: 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-866.601147 28.646699 BFGS: 357 19:08:31 -867.180249 28.298248 BFGS: 358 19:08:33 -867.753271 27.933505 BFGS: 359 19:08:34 -868.319783 27.547094 BFGS: 360 19:08:35 -868.879130 27.139931 BFGS: 361 19:08:37 -869.430629 26.705235 BFGS: 362 19:08:38 -869.973996 26.248542 BFGS: 363 19:08:40 -870.508715 25.754801 BFGS: 364 19:08:41 -871.034698 25.242483 BFGS: 365 19:08:42 -871.551195 24.671026 BFGS: 366 19:08:43 -872.059316 24.109639 BFGS: 367 19:08:44 -872.557792 23.422938 BFGS: 368 19:08:45 -873.048427 22.848330 BFGS: 369 19:08:46 -873.528571 21.952387 BFGS: 370 19:08:47 -874.002180 21.433024 BFGS: 371 19:08:48 -874.465040 20.367995 BFGS: 372 19:08:50 -874.924783 19.661167 BFGS: 373 19:08:51 -875.384078 18.615701 BFGS: 374 19:08:52 -875.815923 17.746224 BFGS: 375 19:08:54 -876.226069 16.793418 BFGS: 376 19:08:55 -876.621569 15.912318 BFGS: 377 19:08:56 -877.007595 15.016132 BFGS: 378 19:08:57 -877.388800 14.391326 BFGS: 379 19:08:59 -877.768119 14.239995 BFGS: 380 19:09:00 -878.147680 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-1533.358005 2.682668 BFGS: 4273 21:01:26 -1533.358551 2.685760 BFGS: 4274 21:01:27 -1533.359179 2.688655 BFGS: 4275 21:01:29 -1533.359897 2.691343 BFGS: 4276 21:01:31 -1533.360710 2.693815 BFGS: 4277 21:01:32 -1533.361622 2.696063 BFGS: 4278 21:01:34 -1533.362639 2.698078 BFGS: 4279 21:01:36 -1533.363763 2.699856 BFGS: 4280 21:01:37 -1533.364999 2.701390 BFGS: 4281 21:01:39 -1533.366348 2.702677 BFGS: 4282 21:01:40 -1533.367814 2.703712 BFGS: 4283 21:01:42 -1533.369401 2.703379 BFGS: 4284 21:01:44 -1533.371090 2.704742 BFGS: 4285 21:01:45 -1533.372902 2.705256 BFGS: 4286 21:01:47 -1533.374838 2.705383 BFGS: 4287 21:01:49 -1533.376897 2.705191 BFGS: 4288 21:01:50 -1533.379082 2.704716 BFGS: 4289 21:01:52 -1533.381393 2.703962 BFGS: 4290 21:01:54 -1533.383832 2.702936 BFGS: 4291 21:01:55 -1533.386399 2.701636 BFGS: 4292 21:01:57 -1533.389095 2.700062 BFGS: 4293 21:01:58 -1533.391921 2.698215 BFGS: 4294 21:02:00 -1533.394878 2.696093 BFGS: 4295 21:02:02 -1533.397966 2.693696 BFGS: 4296 21:02:03 -1533.401185 2.691021 BFGS: 4297 21:02:05 -1533.404537 2.688069 BFGS: 4298 21:02:07 -1533.408021 2.684837 BFGS: 4299 21:02:08 -1533.411638 2.681324 BFGS: 4300 21:02:10 -1533.415389 2.677530 BFGS: 4301 21:02:11 -1533.419274 2.673452 BFGS: 4302 21:02:13 -1533.423294 2.669089 BFGS: 4303 21:02:15 -1533.427448 2.664439 BFGS: 4304 21:02:16 -1533.431738 2.659501 BFGS: 4305 21:02:18 -1533.436165 2.658183 BFGS: 4306 21:02:20 -1533.440689 2.651950 BFGS: 4307 21:02:21 -1533.445355 2.646013 BFGS: 4308 21:02:23 -1533.450160 2.639879 BFGS: 4309 21:02:24 -1533.455101 2.633507 BFGS: 4310 21:02:26 -1533.460181 2.626853 BFGS: 4311 21:02:28 -1533.465398 2.619908 BFGS: 4312 21:02:29 -1533.470752 2.612664 BFGS: 4313 21:02:31 -1533.476245 2.605116 BFGS: 4314 21:02:33 -1533.481876 2.597262 BFGS: 4315 21:02:34 -1533.487645 2.589097 BFGS: 4316 21:02:36 -1533.493553 2.580619 BFGS: 4317 21:02:37 -1533.499600 2.571825 BFGS: 4318 21:02:39 -1533.505786 2.562713 BFGS: 4319 21:02:41 -1533.512111 2.553280 BFGS: 4320 21:02:42 -1533.518576 2.543521 BFGS: 4321 21:02:44 -1533.525180 2.533435 BFGS: 4322 21:02:46 -1533.531923 2.523018 BFGS: 4323 21:02:47 -1533.538806 2.512267 BFGS: 4324 21:02:49 -1533.545829 2.501179 BFGS: 4325 21:02:50 -1533.552990 2.489749 BFGS: 4326 21:02:52 -1533.560291 2.477975 BFGS: 4327 21:02:54 -1533.567731 2.465852 BFGS: 4328 21:02:55 -1533.575309 2.453378 BFGS: 4329 21:02:57 -1533.583025 2.440548 BFGS: 4330 21:02:59 -1533.590879 2.427358 BFGS: 4331 21:03:00 -1533.598871 2.413805 BFGS: 4332 21:03:02 -1533.606999 2.399884 BFGS: 4333 21:03:03 -1533.615263 2.385591 BFGS: 4334 21:03:05 -1533.623662 2.370922 BFGS: 4335 21:03:07 -1533.632196 2.355873 BFGS: 4336 21:03:08 -1533.640863 2.340439 BFGS: 4337 21:03:10 -1533.649662 2.324615 BFGS: 4338 21:03:12 -1533.658592 2.308398 BFGS: 4339 21:03:13 -1533.667653 2.291782 BFGS: 4340 21:03:15 -1533.676841 2.274763 BFGS: 4341 21:03:16 -1533.686157 2.257336 BFGS: 4342 21:03:18 -1533.695597 2.239496 BFGS: 4343 21:03:20 -1533.705161 2.221238 BFGS: 4344 21:03:21 -1533.714846 2.202557 BFGS: 4345 21:03:23 -1533.724649 2.183447 BFGS: 4346 21:03:25 -1533.734570 2.163904 BFGS: 4347 21:03:26 -1533.744605 2.143922 BFGS: 4348 21:03:28 -1533.754752 2.123495 BFGS: 4349 21:03:30 -1533.765008 2.102618 BFGS: 4350 21:03:31 -1533.775369 2.081286 BFGS: 4351 21:03:33 -1533.785833 2.059492 BFGS: 4352 21:03:35 -1533.796396 2.037231 BFGS: 4353 21:03:36 -1533.807055 2.014496 BFGS: 4354 21:03:38 -1533.817806 1.991282 BFGS: 4355 21:03:40 -1533.828645 1.967581 BFGS: 4356 21:03:42 -1533.839567 1.943389 BFGS: 4357 21:03:43 -1533.850568 1.918697 BFGS: 4358 21:03:45 -1533.861644 1.893499 BFGS: 4359 21:03:47 -1533.872789 1.867789 BFGS: 4360 21:03:48 -1533.883998 1.841560 BFGS: 4361 21:03:50 -1533.895266 1.814803 BFGS: 4362 21:03:52 -1533.906587 1.787511 BFGS: 4363 21:03:53 -1533.917954 1.759678 BFGS: 4364 21:03:55 -1533.929362 1.731294 BFGS: 4365 21:03:57 -1533.940804 1.702351 BFGS: 4366 21:03:59 -1533.952272 1.672842 BFGS: 4367 21:04:00 -1533.963761 1.642757 BFGS: 4368 21:04:02 -1533.975261 1.612086 BFGS: 4369 21:04:04 -1533.986766 1.580821 BFGS: 4370 21:04:05 -1533.998266 1.548951 BFGS: 4371 21:04:07 -1534.009753 1.516465 BFGS: 4372 21:04:09 -1534.021218 1.483353 BFGS: 4373 21:04:10 -1534.032672 1.449396 BFGS: 4374 21:04:12 -1534.044112 1.416336 BFGS: 4375 21:04:14 -1534.055488 1.381577 BFGS: 4376 21:04:15 -1534.066741 1.343550 BFGS: 4377 21:04:17 -1534.077984 1.309033 BFGS: 4378 21:04:19 -1534.089129 1.272459 BFGS: 4379 21:04:21 -1534.100168 1.234870 BFGS: 4380 21:04:22 -1534.111123 1.202349 BFGS: 4381 21:04:24 -1534.121838 1.167284 BFGS: 4382 21:04:26 -1534.132472 1.128119 BFGS: 4383 21:04:27 -1534.142922 1.088078 BFGS: 4384 21:04:29 -1534.153216 1.047136 BFGS: 4385 21:04:31 -1534.163251 1.007347 BFGS: 4386 21:04:32 -1534.173077 0.965678 BFGS: 4387 21:04:34 -1534.182692 0.922930 BFGS: 4388 21:04:36 -1534.192081 0.879240 BFGS: 4389 21:04:37 -1534.201246 0.834598 BFGS: 4390 21:04:39 -1534.210109 0.789859 BFGS: 4391 21:04:41 -1534.218698 0.743843 BFGS: 4392 21:04:42 -1534.226991 0.696589 BFGS: 4393 21:04:44 -1534.234968 0.648161 BFGS: 4394 21:04:46 -1534.242608 0.598514 BFGS: 4395 21:04:48 -1534.249933 0.551483 BFGS: 4396 21:04:49 -1534.256856 0.499331 BFGS: 4397 21:04:51 -1534.263342 0.445920 BFGS: 4398 21:04:53 -1534.269378 0.390791 BFGS: 4399 21:04:54 -1534.274930 0.333687 BFGS: 4400 21:04:56 -1534.279953 0.283057 BFGS: 4401 21:04:58 -1534.284394 0.249297 BFGS: 4402 21:05:00 -1534.288183 0.212952 BFGS: 4403 21:05:01 -1534.291214 0.173087 BFGS: 4404 21:05:03 -1534.293311 0.127169 BFGS: 4405 21:05:05 -1534.293993 0.086052 BFGS: 4406 21:05:06 -1534.294068 0.082901 BFGS: 4407 21:05:08 -1534.294303 0.089088 BFGS: 4408 21:05:09 -1534.294494 0.090084 BFGS: 4409 21:05:11 -1534.294658 0.088551 BFGS: 4410 21:05:13 -1534.294798 0.085586 BFGS: 4411 21:05:15 -1534.294915 0.081729 BFGS: 4412 21:05:16 -1534.295005 0.077290 BFGS: 4413 21:05:18 -1534.295070 0.072437 BFGS: 4414 21:05:20 -1534.295107 0.067255 BFGS: 4415 21:05:21 -1534.295118 0.062880 BFGS: 4416 21:05:23 -1534.295119 0.062467 BFGS: 4417 21:05:25 -1534.295124 0.060800 BFGS: 4418 21:05:26 -1534.295124 0.061013 BFGS: 4419 21:05:28 -1534.295125 0.061655 BFGS: 4420 21:05:30 -1534.295126 0.061950 BFGS: 4421 21:05:31 -1534.295126 0.062095 BFGS: 4422 21:05:33 -1534.295127 0.062094 BFGS: 4423 21:05:35 -1534.295128 0.061896 BFGS: 4424 21:05:36 -1534.295132 0.061317 BFGS: 4425 21:05:38 -1534.295142 0.059830 BFGS: 4426 21:05:40 -1534.295168 0.056345 BFGS: 4427 21:05:41 -1534.295228 0.059163 BFGS: 4428 21:05:43 -1534.295350 0.067899 BFGS: 4429 21:05:45 -1534.295516 0.061330 BFGS: 4430 21:05:46 -1534.295621 0.045727 BFGS: 4431 21:05:48 -1534.295690 0.025237 BFGS: 4432 21:05:50 -1534.295718 0.002785 BFGS: 4433 21:05:51 -1534.295719 0.001198 BFGS: 4434 21:05:53 -1534.295719 0.000356 BFGS: 4435 21:05:55 -1534.295719 0.000039 BFGS: 4436 21:05:56 -1534.295719 0.000015 BFGS: 4437 21:05:58 -1534.295719 0.000006 BFGS: 4438 21:06:00 -1534.295719 0.000001 BFGS: 4439 21:06:01 -1534.295719 0.000000 BFGS: 4440 21:06:03 -1534.295719 0.000000 BFGS: 4441 21:06:05 -1534.295719 0.000000 BFGS: 4442 21:06:06 -1534.295719 0.000000 BFGS: 4443 21:06:08 -1534.295719 0.000000 Minimization converged after 4443 steps. Maximum force component: 1.4818217888615241e-08 eV/Angstrom Maximum stress component: 1.4626597142736354e-09 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 1.91883320e-01 5.46217913e-01] [0.00000000e+00 8.08116680e-01 4.62179128e-02] [5.00000000e-01 6.91883320e-01 5.46217913e-01] [5.00000000e-01 3.08116680e-01 4.62179128e-02] [1.86415764e-26 5.49157154e-01 5.46866922e-01] [0.00000000e+00 4.50842846e-01 4.68669223e-02] [5.00000000e-01 4.91571538e-02 5.46866922e-01] [5.00000000e-01 9.50842846e-01 4.68669223e-02] [7.50207806e-01 8.72849677e-01 3.35507420e-01] [2.49792194e-01 1.27150323e-01 8.35507420e-01] [7.50207806e-01 1.27150323e-01 8.35507420e-01] [2.49792194e-01 8.72849677e-01 3.35507420e-01] [2.50207806e-01 3.72849677e-01 3.35507420e-01] [7.49792194e-01 6.27150323e-01 8.35507420e-01] [2.50207806e-01 6.27150323e-01 8.35507420e-01] [7.49792194e-01 3.72849677e-01 3.35507420e-01] [2.50592347e-01 1.25748535e-01 2.58528168e-01] [7.49407653e-01 8.74251465e-01 7.58528168e-01] [2.50592347e-01 8.74251465e-01 7.58528168e-01] [7.49407653e-01 1.25748535e-01 2.58528168e-01] [7.50592347e-01 6.25748535e-01 2.58528168e-01] [2.49407653e-01 3.74251465e-01 7.58528168e-01] [7.50592347e-01 3.74251465e-01 7.58528168e-01] [2.49407653e-01 6.25748535e-01 2.58528168e-01] [0.00000000e+00 7.38264937e-01 7.22008417e-01] [9.50778495e-35 2.61735063e-01 2.22008417e-01] [5.00000000e-01 2.38264937e-01 7.22008417e-01] [5.00000000e-01 7.61735063e-01 2.22008417e-01] [0.00000000e+00 7.93902013e-01 5.51209632e-01] [9.73371628e-35 2.06097987e-01 5.12096325e-02] [5.00000000e-01 2.93902013e-01 5.51209632e-01] [5.00000000e-01 7.06097987e-01 5.12096325e-02] [8.03683157e-01 7.93982741e-01 5.47756502e-01] [1.96316843e-01 2.06017259e-01 4.77565020e-02] [8.03683157e-01 2.06017259e-01 4.77565020e-02] [1.96316843e-01 7.93982741e-01 5.47756502e-01] [3.03683157e-01 2.93982741e-01 5.47756502e-01] [6.96316843e-01 7.06017259e-01 4.77565020e-02] [3.03683157e-01 7.06017259e-01 4.77565020e-02] [6.96316843e-01 2.93982741e-01 5.47756502e-01] [8.98030207e-01 7.20779381e-01 6.11951780e-01] [1.01969793e-01 2.79220619e-01 1.11951780e-01] [8.98030207e-01 2.79220619e-01 1.11951780e-01] [1.01969793e-01 7.20779381e-01 6.11951780e-01] [3.98030207e-01 2.20779381e-01 6.11951780e-01] [6.01969793e-01 7.79220619e-01 1.11951780e-01] [3.98030207e-01 7.79220619e-01 1.11951780e-01] [6.01969793e-01 2.20779381e-01 6.11951780e-01] [4.00789554e-01 2.25191516e-01 4.76848541e-01] [5.99210446e-01 7.74808484e-01 9.76848541e-01] [4.00789554e-01 7.74808484e-01 9.76848541e-01] [5.99210446e-01 2.25191516e-01 4.76848541e-01] [9.00789554e-01 7.25191516e-01 4.76848541e-01] [9.92104461e-02 2.74808484e-01 9.76848541e-01] [9.00789554e-01 2.74808484e-01 9.76848541e-01] [9.92104461e-02 7.25191516e-01 4.76848541e-01] [9.03584748e-01 8.82676877e-01 5.47113928e-01] [9.64152518e-02 1.17323123e-01 4.71139284e-02] [9.03584748e-01 1.17323123e-01 4.71139284e-02] [9.64152518e-02 8.82676877e-01 5.47113928e-01] [4.03584748e-01 3.82676877e-01 5.47113928e-01] [5.96415252e-01 6.17323123e-01 4.71139284e-02] [4.03584748e-01 6.17323123e-01 4.71139284e-02] [5.96415252e-01 3.82676877e-01 5.47113928e-01]] cellpar = Cell([3.1009160809102547, 6.046332892772175, 4.6393270490083385]) forces = [[-3.13112508e-28 3.62420316e-09 6.57346942e-09] [ 3.13112508e-28 -3.62420316e-09 6.57346942e-09] [-3.13112508e-28 3.62420316e-09 6.57346942e-09] [ 3.13112508e-28 -3.62420316e-09 6.57346942e-09] [ 0.00000000e+00 4.00604222e-09 9.09925367e-10] [-3.13112508e-28 -4.00604222e-09 9.09925367e-10] [ 0.00000000e+00 4.00604222e-09 9.09925367e-10] [-3.13112508e-28 -4.00604222e-09 9.09925367e-10] [ 5.14803852e-09 8.33006345e-09 -7.61849136e-09] [-5.14803852e-09 -8.33006345e-09 -7.61849136e-09] [ 5.14803852e-09 -8.33006345e-09 -7.61849136e-09] [-5.14803852e-09 8.33006345e-09 -7.61849136e-09] [ 5.14803852e-09 8.33006345e-09 -7.61849136e-09] [-5.14803852e-09 -8.33006345e-09 -7.61849136e-09] [ 5.14803852e-09 -8.33006345e-09 -7.61849136e-09] [-5.14803852e-09 8.33006345e-09 -7.61849136e-09] [-8.18198956e-09 -1.31596939e-09 1.61196831e-09] [ 8.18198956e-09 1.31596939e-09 1.61196831e-09] [-8.18198956e-09 1.31596939e-09 1.61196831e-09] [ 8.18198956e-09 -1.31596939e-09 1.61196831e-09] [-8.18198956e-09 -1.31596939e-09 1.61196831e-09] [ 8.18198956e-09 1.31596939e-09 1.61196831e-09] [-8.18198956e-09 1.31596939e-09 1.61196831e-09] [ 8.18198956e-09 -1.31596939e-09 1.61196831e-09] [ 6.26225015e-28 6.72681899e-11 7.08511570e-09] [ 0.00000000e+00 -6.72681899e-11 7.08511570e-09] [ 6.26225015e-28 6.72681899e-11 7.08511570e-09] [ 0.00000000e+00 -6.72681899e-11 7.08511570e-09] [ 1.56556254e-28 -6.00768559e-10 -3.17044938e-09] [ 0.00000000e+00 6.00768559e-10 -3.17044938e-09] [ 1.56556254e-28 -6.00768559e-10 -3.17044938e-09] [ 0.00000000e+00 6.00768559e-10 -3.17044938e-09] [ 2.93109733e-09 -1.51175704e-09 -2.04808213e-09] [-2.93109733e-09 1.51175704e-09 -2.04808213e-09] [ 2.93109733e-09 1.51175704e-09 -2.04808213e-09] [-2.93109733e-09 -1.51175704e-09 -2.04808213e-09] [ 2.93109733e-09 -1.51175704e-09 -2.04808213e-09] [-2.93109733e-09 1.51175704e-09 -2.04808213e-09] [ 2.93109733e-09 1.51175704e-09 -2.04808213e-09] [-2.93109733e-09 -1.51175704e-09 -2.04808213e-09] [ 6.82158570e-09 -1.48182179e-08 9.76924263e-10] [-6.82158570e-09 1.48182179e-08 9.76924263e-10] [ 6.82158570e-09 1.48182179e-08 9.76924263e-10] [-6.82158570e-09 -1.48182179e-08 9.76924263e-10] [ 6.82158570e-09 -1.48182179e-08 9.76924263e-10] [-6.82158570e-09 1.48182179e-08 9.76924263e-10] [ 6.82158570e-09 1.48182179e-08 9.76924263e-10] [-6.82158570e-09 -1.48182179e-08 9.76924263e-10] [ 3.96836104e-09 -1.74598620e-09 4.24727117e-09] [-3.96836104e-09 1.74598620e-09 4.24727117e-09] [ 3.96836104e-09 1.74598620e-09 4.24727117e-09] [-3.96836104e-09 -1.74598620e-09 4.24727117e-09] [ 3.96836104e-09 -1.74598620e-09 4.24727117e-09] [-3.96836104e-09 1.74598620e-09 4.24727117e-09] [ 3.96836104e-09 1.74598620e-09 4.24727117e-09] [-3.96836104e-09 -1.74598620e-09 4.24727117e-09] [ 3.47844132e-09 4.39423974e-09 -2.86862315e-09] [-3.47844132e-09 -4.39423974e-09 -2.86862315e-09] [ 3.47844132e-09 -4.39423974e-09 -2.86862315e-09] [-3.47844132e-09 4.39423974e-09 -2.86862315e-09] [ 3.47844132e-09 4.39423974e-09 -2.86862315e-09] [-3.47844132e-09 -4.39423974e-09 -2.86862315e-09] [ 3.47844132e-09 -4.39423974e-09 -2.86862315e-09] [-3.47844132e-09 4.39423974e-09 -2.86862315e-09]] stress = [ 1.27966211e-09 3.87249441e-10 -1.46265971e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -23.973370612991552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0