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 15:54:08 -55.735338 12.382944 BFGS: 1 15:54:08 -60.225414 12.350732 BFGS: 2 15:54:08 -63.274055 9.682387 BFGS: 3 15:54:08 -64.917326 4.194356 BFGS: 4 15:54:08 -64.463734 13.339801 BFGS: 5 15:54:08 -64.371517 14.622092 BFGS: 6 15:54:08 -64.313851 16.326755 BFGS: 7 15:54:08 -64.705104 6.532206 BFGS: 8 15:54:08 -64.085536 19.111631 BFGS: 9 15:54:08 -65.017730 7.375124 BFGS: 10 15:54:08 -64.892140 9.312533 BFGS: 11 15:54:08 -64.656972 7.225782 BFGS: 12 15:54:08 -65.067776 6.231187 BFGS: 13 15:54:08 -65.146586 4.691689 BFGS: 14 15:54:08 -65.108397 5.411309 BFGS: 15 15:54:08 -65.059618 6.010478 BFGS: 16 15:54:08 -65.124859 6.573668 BFGS: 17 15:54:08 -64.681694 9.272843 BFGS: 18 15:54:08 -65.352760 1.341214 BFGS: 19 15:54:08 -65.390987 0.562133 BFGS: 20 15:54:08 -65.396140 0.156108 BFGS: 21 15:54:08 -65.400487 0.291314 BFGS: 22 15:54:08 -65.417823 1.206786 BFGS: 23 15:54:08 -65.451921 2.451063 BFGS: 24 15:54:08 -65.487037 3.380990 BFGS: 25 15:54:08 -65.523348 4.093923 BFGS: 26 15:54:08 -65.563226 4.568426 BFGS: 27 15:54:09 -65.611771 4.761352 BFGS: 28 15:54:09 -65.673848 4.655974 BFGS: 29 15:54:09 -65.759830 4.186946 BFGS: 30 15:54:09 -65.874612 3.424555 BFGS: 31 15:54:09 -66.004211 3.299591 BFGS: 32 15:54:09 -66.155374 3.219784 BFGS: 33 15:54:09 -66.310517 3.160031 BFGS: 34 15:54:09 -66.468289 3.161217 BFGS: 35 15:54:09 -66.636213 3.199348 BFGS: 36 15:54:09 -66.813690 3.345293 BFGS: 37 15:54:09 -67.005451 3.594520 BFGS: 38 15:54:09 -67.197037 3.960588 BFGS: 39 15:54:09 -67.387835 4.396469 BFGS: 40 15:54:09 -67.577640 4.914061 BFGS: 41 15:54:09 -67.764057 5.551696 BFGS: 42 15:54:09 -67.946263 6.220203 BFGS: 43 15:54:09 -68.125467 6.900402 BFGS: 44 15:54:09 -68.293866 7.662385 BFGS: 45 15:54:09 -68.543272 8.082500 BFGS: 46 15:54:09 -68.797526 8.680003 BFGS: 47 15:54:09 -69.231520 9.400426 BFGS: 48 15:54:09 -69.947839 10.220193 BFGS: 49 15:54:09 -71.065214 11.532984 BFGS: 50 15:54:09 -72.905052 15.636407 BFGS: 51 15:54:09 -75.922632 20.545675 BFGS: 52 15:54:09 -77.923701 21.460284 BFGS: 53 15:54:09 -79.772822 12.502466 BFGS: 54 15:54:09 -81.930865 17.210926 BFGS: 55 15:54:09 -84.941518 17.860838 BFGS: 56 15:54:09 -80.783957 109.428230 BFGS: 57 15:54:09 -86.104088 17.876692 BFGS: 58 15:54:09 -86.596892 17.625698 BFGS: 59 15:54:09 -87.436685 16.529709 BFGS: 60 15:54:09 -88.210540 15.503498 BFGS: 61 15:54:09 -88.997486 17.437278 BFGS: 62 15:54:09 -89.908456 18.711496 BFGS: 63 15:54:10 -91.100940 15.622314 BFGS: 64 15:54:10 -92.494031 13.262879 BFGS: 65 15:54:10 -93.546911 9.125233 BFGS: 66 15:54:10 -94.257932 10.135206 BFGS: 67 15:54:10 -95.076984 13.656438 BFGS: 68 15:54:10 -95.883624 18.030094 BFGS: 69 15:54:10 -96.786147 26.035034 BFGS: 70 15:54:10 -97.343018 43.985490 BFGS: 71 15:54:10 -98.036405 37.037632 BFGS: 72 15:54:10 -99.162351 34.075219 BFGS: 73 15:54:10 -100.094550 33.469967 BFGS: 74 15:54:10 -101.008494 33.163335 BFGS: 75 15:54:10 -101.830986 32.691164 BFGS: 76 15:54:10 -102.701072 32.125865 BFGS: 77 15:54:10 -104.724808 33.560255 BFGS: 78 15:54:10 -106.457715 28.844542 BFGS: 79 15:54:10 -107.824844 27.547870 BFGS: 80 15:54:10 -108.872307 24.546133 BFGS: 81 15:54:10 -109.746991 24.314551 BFGS: 82 15:54:10 -110.649309 23.053741 BFGS: 83 15:54:10 -111.590975 21.282303 BFGS: 84 15:54:10 -112.659209 19.826198 BFGS: 85 15:54:10 -114.884391 18.997987 BFGS: 86 15:54:10 -118.018169 23.453776 BFGS: 87 15:54:10 -116.862404 70.189973 BFGS: 88 15:54:10 -118.856026 18.622232 BFGS: 89 15:54:10 -118.634583 35.339756 BFGS: 90 15:54:10 -120.317669 15.044915 BFGS: 91 15:54:10 -120.650412 9.923929 BFGS: 92 15:54:10 -121.156050 7.748079 BFGS: 93 15:54:10 -121.401027 6.357919 BFGS: 94 15:54:10 -121.558723 4.052129 BFGS: 95 15:54:10 -121.675942 3.048606 BFGS: 96 15:54:10 -121.757088 2.164356 BFGS: 97 15:54:10 -121.850633 2.958064 BFGS: 98 15:54:10 -121.943693 4.563301 BFGS: 99 15:54:10 -122.043550 6.169994 BFGS: 100 15:54:10 -122.150380 7.505764 BFGS: 101 15:54:10 -122.264644 8.430378 BFGS: 102 15:54:10 -122.381055 9.039151 BFGS: 103 15:54:10 -122.499122 9.256070 BFGS: 104 15:54:11 -122.614619 9.338575 BFGS: 105 15:54:11 -122.734333 8.932629 BFGS: 106 15:54:11 -122.837114 9.306377 BFGS: 107 15:54:11 -122.961106 8.106956 BFGS: 108 15:54:11 -123.061517 8.180322 BFGS: 109 15:54:11 -123.167420 7.813337 BFGS: 110 15:54:11 -123.271105 7.545464 BFGS: 111 15:54:11 -123.376400 7.255074 BFGS: 112 15:54:11 -123.482101 7.041716 BFGS: 113 15:54:11 -123.588731 6.928880 BFGS: 114 15:54:11 -123.691500 7.166428 BFGS: 115 15:54:11 -123.823169 7.961908 BFGS: 116 15:54:11 -124.040139 10.172305 BFGS: 117 15:54:11 -124.285345 10.916810 BFGS: 118 15:54:11 -124.530608 10.406191 BFGS: 119 15:54:11 -125.425670 16.282054 BFGS: 120 15:54:11 -126.412070 23.492929 BFGS: 121 15:54:11 -127.030853 24.470259 BFGS: 122 15:54:11 -127.661115 23.168874 BFGS: 123 15:54:11 -128.323441 22.615815 BFGS: 124 15:54:11 -129.151223 18.821205 BFGS: 125 15:54:11 -129.972549 10.257508 BFGS: 126 15:54:11 -130.269884 9.131953 BFGS: 127 15:54:11 -130.564186 9.049777 BFGS: 128 15:54:11 -130.810283 9.115833 BFGS: 129 15:54:11 -131.044551 7.266682 BFGS: 130 15:54:11 -131.254847 6.309385 BFGS: 131 15:54:11 -131.465803 6.365436 BFGS: 132 15:54:11 -131.682172 6.436316 BFGS: 133 15:54:11 -131.908692 6.506100 BFGS: 134 15:54:11 -132.145398 6.562780 BFGS: 135 15:54:11 -132.391047 6.611825 BFGS: 136 15:54:11 -132.643777 6.929465 BFGS: 137 15:54:12 -132.901504 7.560957 BFGS: 138 15:54:12 -133.162471 8.188020 BFGS: 139 15:54:12 -133.423764 8.821530 BFGS: 140 15:54:12 -133.682793 9.448794 BFGS: 141 15:54:12 -133.942216 10.074444 BFGS: 142 15:54:12 -134.201200 10.690923 BFGS: 143 15:54:12 -134.461688 11.297158 BFGS: 144 15:54:12 -134.721765 11.884566 BFGS: 145 15:54:12 -134.984678 12.459270 BFGS: 146 15:54:12 -135.248643 13.009681 BFGS: 147 15:54:12 -135.517557 13.541376 BFGS: 148 15:54:12 -135.788991 14.042081 BFGS: 149 15:54:12 -136.068149 14.671036 BFGS: 150 15:54:12 -136.351092 15.232061 BFGS: 151 15:54:12 -136.645462 15.925180 BFGS: 152 15:54:12 -136.942106 16.349609 BFGS: 153 15:54:12 -137.258548 17.177879 BFGS: 154 15:54:12 -137.563159 17.080958 BFGS: 155 15:54:12 -137.802653 16.547402 BFGS: 156 15:54:12 -138.149025 16.733813 BFGS: 157 15:54:12 -138.494728 16.807689 BFGS: 158 15:54:12 -138.841763 16.839947 BFGS: 159 15:54:12 -139.188620 17.295511 BFGS: 160 15:54:12 -139.534245 17.787403 BFGS: 161 15:54:12 -139.877376 18.248990 BFGS: 162 15:54:13 -140.217243 18.687812 BFGS: 163 15:54:13 -140.553791 19.105897 BFGS: 164 15:54:13 -140.886652 19.501624 BFGS: 165 15:54:13 -141.216978 19.876427 BFGS: 166 15:54:13 -141.545967 20.221847 BFGS: 167 15:54:13 -141.874947 20.533055 BFGS: 168 15:54:13 -142.207782 20.810271 BFGS: 169 15:54:13 -142.549415 21.044557 BFGS: 170 15:54:13 -142.903806 21.223982 BFGS: 171 15:54:13 -143.276548 21.346024 BFGS: 172 15:54:13 -143.671980 21.396933 BFGS: 173 15:54:13 -144.092221 21.378588 BFGS: 174 15:54:13 -144.539781 21.293331 BFGS: 175 15:54:13 -145.018752 21.153101 BFGS: 176 15:54:13 -145.532165 20.962087 BFGS: 177 15:54:13 -146.082087 20.720668 BFGS: 178 15:54:13 -146.671177 20.436695 BFGS: 179 15:54:13 -147.301450 20.121807 BFGS: 180 15:54:13 -147.975011 19.772853 BFGS: 181 15:54:13 -148.692440 19.395046 BFGS: 182 15:54:13 -149.454556 18.993078 BFGS: 183 15:54:13 -150.261192 18.560478 BFGS: 184 15:54:13 -151.111519 18.109809 BFGS: 185 15:54:13 -152.003035 17.640560 BFGS: 186 15:54:13 -152.932431 17.153572 BFGS: 187 15:54:14 -153.895451 16.665058 BFGS: 188 15:54:14 -154.887410 16.165932 BFGS: 189 15:54:14 -155.902847 15.684450 BFGS: 190 15:54:14 -156.938026 15.229140 BFGS: 191 15:54:14 -157.987667 14.818949 BFGS: 192 15:54:14 -159.048201 14.480045 BFGS: 193 15:54:14 -160.114520 14.219022 BFGS: 194 15:54:14 -161.183027 14.456994 BFGS: 195 15:54:14 -162.248792 15.518015 BFGS: 196 15:54:14 -163.310482 16.751849 BFGS: 197 15:54:14 -164.366974 18.111330 BFGS: 198 15:54:14 -165.421781 19.545390 BFGS: 199 15:54:14 -166.476238 21.049846 BFGS: 200 15:54:14 -167.542806 22.551036 BFGS: 201 15:54:14 -168.630969 24.117606 BFGS: 202 15:54:14 -169.746591 25.686754 BFGS: 203 15:54:14 -170.761648 26.526048 BFGS: 204 15:54:14 -171.928720 28.502481 BFGS: 205 15:54:14 -173.134702 30.491137 BFGS: 206 15:54:14 -174.294599 32.710569 BFGS: 207 15:54:14 -175.454044 34.939412 BFGS: 208 15:54:14 -176.614070 37.220555 BFGS: 209 15:54:15 -177.764120 39.576632 BFGS: 210 15:54:15 -178.897800 41.929468 BFGS: 211 15:54:15 -179.994575 44.418879 BFGS: 212 15:54:15 -181.051584 46.543839 BFGS: 213 15:54:15 -182.032723 49.151016 BFGS: 214 15:54:15 -182.966115 50.080623 BFGS: 215 15:54:15 -183.751218 52.562421 BFGS: 216 15:54:15 -184.458008 52.998673 BFGS: 217 15:54:15 -185.105961 54.349723 BFGS: 218 15:54:15 -185.735189 54.798767 BFGS: 219 15:54:15 -186.350806 55.771645 BFGS: 220 15:54:15 -186.962182 55.833181 BFGS: 221 15:54:15 -187.569026 56.553229 BFGS: 222 15:54:15 -188.175031 56.446239 BFGS: 223 15:54:15 -188.781115 56.659848 BFGS: 224 15:54:15 -189.387425 56.473527 BFGS: 225 15:54:15 -189.994290 56.315352 BFGS: 226 15:54:16 -190.601835 55.952748 BFGS: 227 15:54:16 -191.210034 55.529632 BFGS: 228 15:54:16 -191.819148 54.988073 BFGS: 229 15:54:16 -192.429573 54.367997 BFGS: 230 15:54:16 -193.041785 53.658976 BFGS: 231 15:54:16 -193.655955 52.892463 BFGS: 232 15:54:16 -194.274053 52.058664 BFGS: 233 15:54:16 -194.895938 51.201801 BFGS: 234 15:54:16 -195.522496 50.333287 BFGS: 235 15:54:16 -196.155600 49.476759 BFGS: 236 15:54:16 -196.795550 48.666040 BFGS: 237 15:54:16 -197.445614 47.885166 BFGS: 238 15:54:16 -198.102873 47.184907 BFGS: 239 15:54:16 -198.770851 46.518344 BFGS: 240 15:54:16 -199.443218 45.950661 BFGS: 241 15:54:16 -200.129633 45.289181 BFGS: 242 15:54:17 -200.818647 44.732657 BFGS: 243 15:54:17 -201.533619 43.751234 BFGS: 244 15:54:17 -202.234850 43.240078 BFGS: 245 15:54:17 -202.967066 41.251318 BFGS: 246 15:54:17 -203.602265 41.389276 BFGS: 247 15:54:17 -204.213476 39.415923 BFGS: 248 15:54:17 -204.774549 39.050691 BFGS: 249 15:54:17 -205.330248 38.156387 BFGS: 250 15:54:17 -205.873826 37.844376 BFGS: 251 15:54:17 -206.418275 37.434524 BFGS: 252 15:54:17 -206.957851 37.221347 BFGS: 253 15:54:17 -207.498778 36.921667 BFGS: 254 15:54:17 -208.038154 36.607112 BFGS: 255 15:54:18 -208.578828 36.143104 BFGS: 256 15:54:18 -209.119600 35.524184 BFGS: 257 15:54:18 -209.662357 34.677475 BFGS: 258 15:54:18 -210.205820 33.612834 BFGS: 259 15:54:18 -210.752870 32.313672 BFGS: 260 15:54:18 -211.300124 30.806376 BFGS: 261 15:54:18 -211.851210 29.121563 BFGS: 262 15:54:18 -212.404457 27.289376 BFGS: 263 15:54:18 -212.962348 25.372438 BFGS: 264 15:54:18 -213.521740 23.350541 BFGS: 265 15:54:18 -214.088768 21.397028 BFGS: 266 15:54:18 -214.654186 19.302436 BFGS: 267 15:54:18 -215.233158 17.551045 BFGS: 268 15:54:18 -215.804732 15.544972 BFGS: 269 15:54:19 -216.394129 14.624326 BFGS: 270 15:54:19 -216.980494 13.913278 BFGS: 271 15:54:19 -217.583198 13.227340 BFGS: 272 15:54:19 -218.191502 12.516073 BFGS: 273 15:54:19 -218.815596 11.808152 BFGS: 274 15:54:19 -219.449724 11.238969 BFGS: 275 15:54:19 -220.100361 11.599853 BFGS: 276 15:54:19 -220.762995 12.370503 BFGS: 277 15:54:19 -221.443336 12.878258 BFGS: 278 15:54:19 -222.133519 13.871740 BFGS: 279 15:54:19 -222.840843 14.241867 BFGS: 280 15:54:19 -223.554236 15.107161 BFGS: 281 15:54:19 -224.281661 15.471066 BFGS: 282 15:54:20 -225.015784 15.897504 BFGS: 283 15:54:20 -225.757443 16.243811 BFGS: 284 15:54:20 -226.502200 16.275852 BFGS: 285 15:54:20 -227.243112 16.585478 BFGS: 286 15:54:20 -227.980756 16.225790 BFGS: 287 15:54:20 -228.698278 16.673837 BFGS: 288 15:54:20 -229.408144 15.870435 BFGS: 289 15:54:20 -230.081699 16.448167 BFGS: 290 15:54:20 -230.739867 15.579138 BFGS: 291 15:54:20 -231.354475 15.972976 BFGS: 292 15:54:20 -231.945324 15.443510 BFGS: 293 15:54:20 -232.496168 15.667026 BFGS: 294 15:54:20 -233.021561 15.443669 BFGS: 295 15:54:21 -233.514556 15.677419 BFGS: 296 15:54:21 -233.986784 15.697957 BFGS: 297 15:54:21 -234.435244 16.021559 BFGS: 298 15:54:21 -234.869158 16.243797 BFGS: 299 15:54:21 -235.287056 16.701333 BFGS: 300 15:54:21 -235.696179 17.086662 BFGS: 301 15:54:21 -236.094414 17.683580 BFGS: 302 15:54:21 -236.488533 18.201332 BFGS: 303 15:54:21 -236.875074 18.918799 BFGS: 304 15:54:21 -237.260695 19.571646 BFGS: 305 15:54:21 -237.641964 20.358194 BFGS: 306 15:54:21 -238.023645 21.152195 BFGS: 307 15:54:21 -238.404260 22.014720 BFGS: 308 15:54:22 -238.785992 22.912595 BFGS: 309 15:54:22 -239.168940 23.841778 BFGS: 310 15:54:22 -239.553783 24.825266 BFGS: 311 15:54:22 -239.941470 25.827874 BFGS: 312 15:54:22 -240.331424 26.919158 BFGS: 313 15:54:22 -240.725508 27.957888 BFGS: 314 15:54:22 -241.121769 29.141756 BFGS: 315 15:54:22 -241.524756 30.193283 BFGS: 316 15:54:22 -241.928494 31.504757 BFGS: 317 15:54:22 -242.341965 32.521217 BFGS: 318 15:54:22 -242.755120 33.929783 BFGS: 319 15:54:22 -243.180467 34.966925 BFGS: 320 15:54:22 -243.607255 36.259811 BFGS: 321 15:54:23 -244.047861 37.459578 BFGS: 322 15:54:23 -244.496627 38.172067 BFGS: 323 15:54:23 -244.956989 40.254207 BFGS: 324 15:54:23 -245.438973 38.523303 BFGS: 325 15:54:23 -245.915547 42.104510 BFGS: 326 15:54:23 -246.437291 40.183626 BFGS: 327 15:54:23 -246.989682 40.715508 BFGS: 328 15:54:23 -247.616764 39.061664 BFGS: 329 15:54:23 -248.311886 37.570234 BFGS: 330 15:54:23 -249.095077 35.232751 BFGS: 331 15:54:23 -249.920264 33.196186 BFGS: 332 15:54:24 -250.746892 31.359500 BFGS: 333 15:54:24 -251.563926 30.194561 BFGS: 334 15:54:24 -252.367217 29.433401 BFGS: 335 15:54:24 -253.182608 28.804451 BFGS: 336 15:54:24 -254.036021 28.773444 BFGS: 337 15:54:24 -254.931083 30.869719 BFGS: 338 15:54:24 -255.888752 33.217714 BFGS: 339 15:54:24 -256.861701 35.138284 BFGS: 340 15:54:24 -257.830905 37.356814 BFGS: 341 15:54:25 -258.709569 37.891574 BFGS: 342 15:54:25 -259.529532 36.970235 BFGS: 343 15:54:25 -260.447967 39.966713 BFGS: 344 15:54:25 -261.307541 41.843948 BFGS: 345 15:54:25 -262.170956 44.380813 BFGS: 346 15:54:25 -263.124801 45.204256 BFGS: 347 15:54:25 -264.057821 45.394411 BFGS: 348 15:54:25 -265.005452 45.838292 BFGS: 349 15:54:26 -265.948686 50.142212 BFGS: 350 15:54:26 -266.924375 53.856658 BFGS: 351 15:54:26 -267.925820 55.115977 BFGS: 352 15:54:26 -268.952746 57.112960 BFGS: 353 15:54:26 -269.949907 58.020090 BFGS: 354 15:54:26 -270.899207 59.150791 BFGS: 355 15:54:26 -271.794729 59.688330 BFGS: 356 15:54:27 -272.677216 60.253919 BFGS: 357 15:54:27 -273.568773 60.318117 BFGS: 358 15:54:27 -274.507354 60.381802 BFGS: 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-431.793602 6.795714 BFGS: 677 15:56:03 -431.855689 6.677711 BFGS: 678 15:56:03 -431.921076 7.602421 BFGS: 679 15:56:04 -431.988322 7.847394 BFGS: 680 15:56:04 -432.069826 7.958120 BFGS: 681 15:56:04 -432.165542 8.175989 BFGS: 682 15:56:05 -432.281756 8.299397 BFGS: 683 15:56:05 -432.417225 8.169069 BFGS: 684 15:56:05 -432.553621 7.456650 BFGS: 685 15:56:06 -432.662757 6.633103 BFGS: 686 15:56:06 -432.819256 7.421524 BFGS: 687 15:56:06 -432.974272 6.755615 BFGS: 688 15:56:06 -433.160702 5.321047 BFGS: 689 15:56:07 -433.308642 5.441899 BFGS: 690 15:56:07 -433.437947 4.416800 BFGS: 691 15:56:07 -433.556294 3.224640 BFGS: 692 15:56:08 -433.627592 3.524694 BFGS: 693 15:56:08 -433.653762 3.582761 BFGS: 694 15:56:08 -433.676073 3.952070 BFGS: 695 15:56:09 -433.691196 3.855075 BFGS: 696 15:56:09 -433.707109 3.702858 BFGS: 697 15:56:09 -433.718747 3.622787 BFGS: 698 15:56:10 -433.731135 3.745858 BFGS: 699 15:56:10 -433.744434 3.813757 BFGS: 700 15:56:10 -433.762885 3.885601 BFGS: 701 15:56:10 -433.789949 3.755949 BFGS: 702 15:56:11 -433.827138 3.494912 BFGS: 703 15:56:11 -433.866897 3.271588 BFGS: 704 15:56:11 -433.908356 3.293328 BFGS: 705 15:56:12 -433.941010 2.468371 BFGS: 706 15:56:12 -433.966127 2.570426 BFGS: 707 15:56:12 -433.984660 2.616374 BFGS: 708 15:56:13 -434.008841 3.517373 BFGS: 709 15:56:13 -434.049135 4.265003 BFGS: 710 15:56:13 -434.120688 4.449467 BFGS: 711 15:56:13 -434.232111 3.275723 BFGS: 712 15:56:14 -434.353316 3.097665 BFGS: 713 15:56:14 -434.421448 2.474464 BFGS: 714 15:56:14 -434.459222 1.848379 BFGS: 715 15:56:15 -434.464894 1.035682 BFGS: 716 15:56:15 -434.467729 0.869280 BFGS: 717 15:56:15 -434.470099 0.928671 BFGS: 718 15:56:16 -434.471896 0.984569 BFGS: 719 15:56:16 -434.474244 1.364016 BFGS: 720 15:56:16 -434.477313 1.661450 BFGS: 721 15:56:16 -434.483658 1.989855 BFGS: 722 15:56:17 -434.496271 2.166583 BFGS: 723 15:56:17 -434.514882 2.291603 BFGS: 724 15:56:17 -434.533884 1.733319 BFGS: 725 15:56:18 -434.545438 0.843768 BFGS: 726 15:56:18 -434.546702 0.632364 BFGS: 727 15:56:18 -434.547251 0.483812 BFGS: 728 15:56:19 -434.547423 0.454985 BFGS: 729 15:56:19 -434.547558 0.456365 BFGS: 730 15:56:19 -434.547607 0.459993 BFGS: 731 15:56:20 -434.547699 0.458217 BFGS: 732 15:56:20 -434.547840 0.471061 BFGS: 733 15:56:20 -434.548244 0.483139 BFGS: 734 15:56:20 -434.549137 0.509340 BFGS: 735 15:56:21 -434.551213 0.595053 BFGS: 736 15:56:21 -434.554876 0.587195 BFGS: 737 15:56:21 -434.558417 0.349035 BFGS: 738 15:56:22 -434.559685 0.230564 BFGS: 739 15:56:22 -434.559958 0.176827 BFGS: 740 15:56:22 -434.559977 0.170376 BFGS: 741 15:56:23 -434.559995 0.166161 BFGS: 742 15:56:23 -434.560022 0.160484 BFGS: 743 15:56:23 -434.560076 0.190391 BFGS: 744 15:56:23 -434.560205 0.327093 BFGS: 745 15:56:24 -434.560508 0.514671 BFGS: 746 15:56:24 -434.561194 0.728865 BFGS: 747 15:56:24 -434.562476 0.873881 BFGS: 748 15:56:25 -434.563819 0.730032 BFGS: 749 15:56:25 -434.564905 0.292295 BFGS: 750 15:56:25 -434.565111 0.118919 BFGS: 751 15:56:26 -434.565131 0.106543 BFGS: 752 15:56:26 -434.565135 0.106546 BFGS: 753 15:56:26 -434.565138 0.107981 BFGS: 754 15:56:27 -434.565139 0.109150 BFGS: 755 15:56:27 -434.565142 0.110911 BFGS: 756 15:56:27 -434.565146 0.112602 BFGS: 757 15:56:27 -434.565159 0.125143 BFGS: 758 15:56:28 -434.565190 0.147499 BFGS: 759 15:56:28 -434.565272 0.185276 BFGS: 760 15:56:28 -434.565459 0.230723 BFGS: 761 15:56:29 -434.565829 0.256938 BFGS: 762 15:56:29 -434.566315 0.205500 BFGS: 763 15:56:29 -434.566636 0.085002 BFGS: 764 15:56:30 -434.566714 0.025944 BFGS: 765 15:56:30 -434.566720 0.015238 BFGS: 766 15:56:30 -434.566721 0.013537 BFGS: 767 15:56:30 -434.566721 0.012841 BFGS: 768 15:56:31 -434.566721 0.012196 BFGS: 769 15:56:31 -434.566721 0.012194 BFGS: 770 15:56:31 -434.566721 0.012101 BFGS: 771 15:56:32 -434.566722 0.012035 BFGS: 772 15:56:32 -434.566725 0.012435 BFGS: 773 15:56:32 -434.566730 0.013886 BFGS: 774 15:56:33 -434.566739 0.015364 BFGS: 775 15:56:33 -434.566747 0.012626 BFGS: 776 15:56:33 -434.566751 0.004788 BFGS: 777 15:56:34 -434.566751 0.000900 BFGS: 778 15:56:34 -434.566751 0.000220 BFGS: 779 15:56:34 -434.566751 0.000088 BFGS: 780 15:56:34 -434.566751 0.000035 BFGS: 781 15:56:35 -434.566751 0.000004 BFGS: 782 15:56:35 -434.566751 0.000000 BFGS: 783 15:56:35 -434.566751 0.000000 BFGS: 784 15:56:36 -434.566751 0.000000 BFGS: 785 15:56:36 -434.566751 0.000000 BFGS: 786 15:56:36 -434.566751 0.000000 BFGS: 787 15:56:37 -434.566751 0.000000 Minimization converged after 787 steps. Maximum force component: 1.0710567346602138e-08 eV/Angstrom Maximum stress component: 1.525630025450005e-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 = [[0.51768261 0.46821276 0.25048355] [0.48231739 0.53178724 0.74951645] [0.0899121 0.81134173 0.18149332] [0.9100879 0.18865827 0.81850668] [0.57016462 0.12508663 0.46519167] [0.42983538 0.87491337 0.53480833] [0.86994056 0.5525 0.50868384] [0.13005944 0.4475 0.49131616] [0.72895014 0.71568907 0.41561686] [0.27104986 0.28431093 0.58438314] [0.00437352 0.12569593 0.46494087] [0.99562648 0.87430407 0.53505913] [0.61067193 0.55165125 0.5088302 ] [0.38932807 0.44834875 0.4911698 ] [0.95515402 0.71368597 0.41436397] [0.04484598 0.28631403 0.58563603]] cellpar = Cell([[2.5446387792783027, -0.3807072913676078, 0.7689171163223346], [0.49971175120680195, 0.9880649701573775, -1.15340699778321], [1.5838558874579074, 0.28628557989024994, 4.9336908547838005]]) forces = [[-2.81179155e-09 -1.52534202e-09 5.89008086e-09] [ 2.81179155e-09 1.52534202e-09 -5.89008086e-09] [-5.70242750e-09 -8.41084242e-09 -2.93217709e-09] [ 5.70242750e-09 8.41084242e-09 2.93217709e-09] [-3.18149018e-09 -4.25889066e-10 5.85886613e-09] [ 3.18149018e-09 4.25889066e-10 -5.85886613e-09] [ 6.21841613e-09 1.07105673e-08 1.30806161e-09] [-6.21841613e-09 -1.07105673e-08 -1.30806161e-09] [ 4.07421752e-09 -4.44749688e-09 5.78334886e-09] [-4.07421752e-09 4.44749688e-09 -5.78334886e-09] [ 8.17334250e-09 -2.76675292e-10 2.50376288e-09] [-8.17334250e-09 2.76675292e-10 -2.50376288e-09] [ 8.59380243e-09 6.17510147e-10 2.15162329e-09] [-8.59380243e-09 -6.17510147e-10 -2.15162329e-09] [-3.29295345e-09 2.48172200e-09 5.16224663e-09] [ 3.29295345e-09 -2.48172200e-09 -5.16224663e-09]] stress = [-1.02925483e-10 -1.52563003e-09 -1.17515752e-10 -3.92595185e-10 -6.26615181e-10 -1.36263855e-10] energy per atom = -27.160421953527006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0