element(s): ['B'] AFLOW prototype label: A_oP28_58_3g2h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0403', '1.1128306', '1.3731722', '0.85200534', '0.22879577', '0.33564542', '0.50803884', '0.67015317', '0.97939715', '0.15280966', '0.59256829', '0.79091291', '0.83940182', '0.71887849', '0.87435176'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0.85200534 0.22879577 0. ] [0.33564542 0.50803884 0. ] [0.67015317 0.97939715 0. ] [0.15280966 0.59256829 0.79091291] [0.83940182 0.71887849 0.87435176]] spacegroup = 58 cell = [[5.0403, 0, 0], [0, 5.609, 0], [0, 0, 6.9212]] ========================================= Step Time Energy fmax BFGS: 0 17:02:29 -21.038158 7.0286 BFGS: 1 17:02:29 -20.903961 1.1980 BFGS: 2 17:02:29 -21.329921 13.6341 BFGS: 3 17:02:29 -21.310934 0.8520 BFGS: 4 17:02:29 -22.270833 8.5664 BFGS: 5 17:02:29 -22.873683 1.6227 BFGS: 6 17:02:29 -24.078098 1.4412 BFGS: 7 17:02:29 -25.196719 1.7585 BFGS: 8 17:02:29 -26.352183 1.6789 BFGS: 9 17:02:29 -27.700808 1.8023 BFGS: 10 17:02:29 -29.184851 1.9204 BFGS: 11 17:02:30 -30.724588 2.0365 BFGS: 12 17:02:30 -31.712547 2.0875 BFGS: 13 17:02:30 -32.773838 2.1774 BFGS: 14 17:02:30 -33.545073 4.4910 BFGS: 15 17:02:30 -33.993871 3.1527 BFGS: 16 17:02:30 -32.341875 7.6589 BFGS: 17 17:02:30 -34.484230 3.7959 BFGS: 18 17:02:30 -35.204964 19.7064 BFGS: 19 17:02:30 -35.245386 17.7095 BFGS: 20 17:02:30 -34.783079 2.1387 BFGS: 21 17:02:30 -34.912074 1.9734 BFGS: 22 17:02:30 -35.091660 2.0179 BFGS: 23 17:02:30 -35.819773 37.4425 BFGS: 24 17:02:30 -35.165413 1.9925 BFGS: 25 17:02:30 -35.295190 2.0034 BFGS: 26 17:02:30 -35.713671 2.0213 BFGS: 27 17:02:30 -36.755997 2.0490 BFGS: 28 17:02:30 -37.542837 2.0796 BFGS: 29 17:02:30 -37.949161 2.0801 BFGS: 30 17:02:30 -38.253581 2.0501 BFGS: 31 17:02:30 -38.544793 1.9904 BFGS: 32 17:02:30 -38.837777 2.5386 BFGS: 33 17:02:30 -38.891788 1.9537 BFGS: 34 17:02:30 -39.220224 1.6112 BFGS: 35 17:02:30 -39.988389 34.6508 BFGS: 36 17:02:30 -40.125391 25.8933 BFGS: 37 17:02:30 -40.142479 16.3180 BFGS: 38 17:02:30 -39.748551 16.2534 BFGS: 39 17:02:30 -38.623053 8.0625 BFGS: 40 17:02:30 -39.640033 20.2225 BFGS: 41 17:02:30 -40.118344 4.4423 BFGS: 42 17:02:30 -41.367686 12.1884 BFGS: 43 17:02:30 -41.716891 24.2855 BFGS: 44 17:02:31 -42.175215 24.5922 BFGS: 45 17:02:31 -42.673684 24.8432 BFGS: 46 17:02:31 -43.211492 25.3018 BFGS: 47 17:02:31 -43.749712 26.4212 BFGS: 48 17:02:31 -44.335307 31.2072 BFGS: 49 17:02:31 -45.086513 28.0907 BFGS: 50 17:02:31 -44.822826 9.8159 BFGS: 51 17:02:31 -45.297968 14.0015 BFGS: 52 17:02:31 -45.348265 25.8084 BFGS: 53 17:02:31 -43.291014 13.7932 BFGS: 54 17:02:31 -45.632459 29.4808 BFGS: 55 17:02:31 -44.597675 3.0693 BFGS: 56 17:02:31 -44.757572 8.4503 BFGS: 57 17:02:31 -44.997454 17.3205 BFGS: 58 17:02:31 -45.195285 18.4587 BFGS: 59 17:02:31 -45.486072 15.3573 BFGS: 60 17:02:31 -46.143521 40.2261 BFGS: 61 17:02:31 -45.001165 17.6521 BFGS: 62 17:02:31 -45.167309 16.1952 BFGS: 63 17:02:31 -45.135901 33.1696 BFGS: 64 17:02:31 -45.514320 42.4389 BFGS: 65 17:02:31 -45.573997 26.5630 BFGS: 66 17:02:31 -45.764071 11.3509 BFGS: 67 17:02:31 -46.068028 42.6386 BFGS: 68 17:02:31 -44.049739 68.1330 BFGS: 69 17:02:31 -46.336700 23.9966 BFGS: 70 17:02:31 -45.489561 25.4257 BFGS: 71 17:02:31 -45.800386 18.6983 BFGS: 72 17:02:31 -46.109807 44.3405 BFGS: 73 17:02:31 -44.212384 25.6861 BFGS: 74 17:02:31 -44.675396 33.3656 BFGS: 75 17:02:31 -45.245498 25.1617 BFGS: 76 17:02:31 -44.623589 31.2246 BFGS: 77 17:02:31 -45.019404 34.3926 BFGS: 78 17:02:31 -45.565769 21.9001 BFGS: 79 17:02:31 -45.696181 38.4509 BFGS: 80 17:02:31 -45.404909 25.8995 BFGS: 81 17:02:31 -44.776970 25.0540 BFGS: 82 17:02:31 -45.047400 23.1771 BFGS: 83 17:02:31 -45.558988 15.3684 BFGS: 84 17:02:31 -45.570432 17.3085 BFGS: 85 17:02:31 -45.657850 4.7570 BFGS: 86 17:02:31 -45.708710 4.5548 BFGS: 87 17:02:31 -46.414804 51.1674 BFGS: 88 17:02:31 -46.139612 33.2792 BFGS: 89 17:02:31 -46.503953 36.5347 BFGS: 90 17:02:31 -45.957724 42.0545 BFGS: 91 17:02:31 -46.640059 30.8258 BFGS: 92 17:02:31 -44.985062 19.7009 BFGS: 93 17:02:31 -45.555971 35.0297 BFGS: 94 17:02:31 -46.818059 35.9169 BFGS: 95 17:02:31 -46.959639 29.9336 BFGS: 96 17:02:31 -47.188055 21.9514 BFGS: 97 17:02:31 -47.044355 34.3272 BFGS: 98 17:02:31 -46.679328 38.5229 BFGS: 99 17:02:31 -47.169018 39.7006 BFGS: 100 17:02:31 -46.136839 35.6868 BFGS: 101 17:02:31 -46.864407 37.4126 BFGS: 102 17:02:31 -45.568074 35.6711 BFGS: 103 17:02:31 -46.063464 40.2948 BFGS: 104 17:02:31 -46.768690 33.4848 BFGS: 105 17:02:31 -47.170180 32.9984 BFGS: 106 17:02:31 -46.714692 47.2769 BFGS: 107 17:02:31 -46.270579 32.2503 BFGS: 108 17:02:32 -47.734682 48.2559 BFGS: 109 17:02:32 -46.661110 39.3712 BFGS: 110 17:02:32 -47.457573 36.2342 BFGS: 111 17:02:32 -45.817287 23.9924 BFGS: 112 17:02:32 -47.122011 34.0193 BFGS: 113 17:02:32 -45.443724 17.1185 BFGS: 114 17:02:32 -46.371287 30.0873 BFGS: 115 17:02:32 -46.354836 27.1766 BFGS: 116 17:02:32 -45.761302 32.1914 BFGS: 117 17:02:32 -46.235858 21.1517 BFGS: 118 17:02:32 -45.151054 31.6742 BFGS: 119 17:02:32 -46.510570 56.4588 BFGS: 120 17:02:32 -44.712476 15.1185 BFGS: 121 17:02:32 -44.767830 16.8961 BFGS: 122 17:02:32 -45.503752 14.8242 BFGS: 123 17:02:32 -46.061435 30.6891 BFGS: 124 17:02:32 -45.798006 33.4313 BFGS: 125 17:02:32 -46.085061 20.8130 BFGS: 126 17:02:32 -47.367087 66.5703 BFGS: 127 17:02:32 -46.894111 36.8852 BFGS: 128 17:02:32 -47.473386 57.0863 BFGS: 129 17:02:32 -47.779458 51.0000 BFGS: 130 17:02:32 -48.148441 37.0575 BFGS: 131 17:02:32 -48.320569 35.2948 BFGS: 132 17:02:32 -48.450761 18.5155 BFGS: 133 17:02:32 -48.526079 16.4265 BFGS: 134 17:02:32 -48.606750 28.3520 BFGS: 135 17:02:32 -48.679239 17.8080 BFGS: 136 17:02:32 -48.703915 17.1293 BFGS: 137 17:02:32 -48.729359 7.3799 BFGS: 138 17:02:32 -48.739546 5.7674 BFGS: 139 17:02:32 -48.743554 4.1567 BFGS: 140 17:02:32 -48.755527 6.8820 BFGS: 141 17:02:32 -48.768372 6.6971 BFGS: 142 17:02:32 -48.785076 10.5355 BFGS: 143 17:02:32 -48.787279 9.9359 BFGS: 144 17:02:32 -48.793297 8.3472 BFGS: 145 17:02:32 -48.796680 7.7245 BFGS: 146 17:02:32 -48.800160 4.4578 BFGS: 147 17:02:32 -48.801311 3.5684 BFGS: 148 17:02:32 -48.802994 4.1605 BFGS: 149 17:02:32 -48.806012 6.0577 BFGS: 150 17:02:32 -48.813390 9.4847 BFGS: 151 17:02:32 -48.821249 11.5230 BFGS: 152 17:02:32 -48.829842 12.7513 BFGS: 153 17:02:32 -48.838999 13.4693 BFGS: 154 17:02:32 -48.848543 13.8259 BFGS: 155 17:02:32 -48.858324 13.9046 BFGS: 156 17:02:32 -48.868207 13.7576 BFGS: 157 17:02:32 -48.878068 13.4209 BFGS: 158 17:02:32 -48.887791 12.9215 BFGS: 159 17:02:32 -48.897268 12.2823 BFGS: 160 17:02:32 -48.906396 11.5232 BFGS: 161 17:02:32 -48.915087 10.6633 BFGS: 162 17:02:32 -48.923262 9.7218 BFGS: 163 17:02:32 -48.930855 8.7181 BFGS: 164 17:02:32 -48.937817 7.6732 BFGS: 165 17:02:32 -48.944121 6.6100 BFGS: 166 17:02:32 -48.949756 5.5549 BFGS: 167 17:02:32 -48.954739 4.5399 BFGS: 168 17:02:32 -48.959112 3.6064 BFGS: 169 17:02:32 -48.962950 2.8118 BFGS: 170 17:02:32 -48.966361 2.2336 BFGS: 171 17:02:32 -48.969488 1.9441 BFGS: 172 17:02:32 -48.972503 2.1894 BFGS: 173 17:02:32 -48.975588 2.5611 BFGS: 174 17:02:32 -48.978916 2.9118 BFGS: 175 17:02:32 -48.982633 3.3771 BFGS: 176 17:02:32 -48.986849 3.7582 BFGS: 177 17:02:32 -48.991645 4.0536 BFGS: 178 17:02:32 -48.997074 4.2641 BFGS: 179 17:02:32 -49.003168 4.3902 BFGS: 180 17:02:32 -49.009939 4.4317 BFGS: 181 17:02:32 -49.017378 4.3843 BFGS: 182 17:02:32 -49.025458 4.2452 BFGS: 183 17:02:32 -49.034089 3.9783 BFGS: 184 17:02:32 -49.043290 3.6845 BFGS: 185 17:02:32 -49.051819 2.7098 BFGS: 186 17:02:32 -49.050072 10.9955 BFGS: 187 17:02:32 -49.060422 6.5435 BFGS: 188 17:02:32 -49.064839 3.0823 BFGS: 189 17:02:32 -49.067839 2.3056 BFGS: 190 17:02:32 -49.070641 2.3771 BFGS: 191 17:02:32 -49.072904 2.3921 BFGS: 192 17:02:32 -49.074424 2.2095 BFGS: 193 17:02:32 -49.075165 1.9072 BFGS: 194 17:02:32 -49.075382 1.7737 BFGS: 195 17:02:32 -49.075521 1.9269 BFGS: 196 17:02:32 -49.075552 1.7975 BFGS: 197 17:02:32 -49.075592 1.7953 BFGS: 198 17:02:32 -49.075781 2.7216 BFGS: 199 17:02:32 -49.075943 3.2223 BFGS: 200 17:02:32 -49.076584 4.5311 BFGS: 201 17:02:32 -49.077818 6.0432 BFGS: 202 17:02:32 -49.079211 6.8749 BFGS: 203 17:02:32 -49.080781 7.3154 BFGS: 204 17:02:32 -49.082491 7.4941 BFGS: 205 17:02:32 -49.084300 7.4824 BFGS: 206 17:02:32 -49.086180 7.3521 BFGS: 207 17:02:32 -49.088100 7.2818 BFGS: 208 17:02:32 -49.090030 7.0691 BFGS: 209 17:02:32 -49.091934 6.7326 BFGS: 210 17:02:32 -49.093771 6.2991 BFGS: 211 17:02:32 -49.095503 5.8039 BFGS: 212 17:02:32 -49.097102 5.2843 BFGS: 213 17:02:32 -49.098550 4.7723 BFGS: 214 17:02:33 -49.099844 4.2899 BFGS: 215 17:02:33 -49.100988 3.8508 BFGS: 216 17:02:33 -49.101992 3.4625 BFGS: 217 17:02:33 -49.102863 3.1290 BFGS: 218 17:02:33 -49.103612 2.8500 BFGS: 219 17:02:33 -49.104247 2.6247 BFGS: 220 17:02:33 -49.104775 2.4441 BFGS: 221 17:02:33 -49.105198 2.3141 BFGS: 222 17:02:33 -49.105529 2.1779 BFGS: 223 17:02:33 -49.105735 2.2538 BFGS: 224 17:02:33 -49.105839 1.8599 BFGS: 225 17:02:33 -49.105919 2.0657 BFGS: 226 17:02:33 -49.105927 1.9904 BFGS: 227 17:02:33 -49.105931 1.9925 BFGS: 228 17:02:33 -49.105937 2.0145 BFGS: 229 17:02:33 -49.105942 2.1448 BFGS: 230 17:02:33 -49.105949 2.2690 BFGS: 231 17:02:33 -49.105973 2.5354 BFGS: 232 17:02:33 -49.106030 2.9287 BFGS: 233 17:02:33 -49.106184 3.5983 BFGS: 234 17:02:33 -49.106581 4.6760 BFGS: 235 17:02:33 -49.107633 6.4476 BFGS: 236 17:02:33 -49.110000 8.8370 BFGS: 237 17:02:33 -49.113934 11.1949 BFGS: 238 17:02:33 -49.119881 13.5470 BFGS: 239 17:02:33 -49.127860 15.8741 BFGS: 240 17:02:33 -49.138691 18.5229 BFGS: 241 17:02:33 -49.149689 20.9832 BFGS: 242 17:02:33 -49.299272 40.1128 BFGS: 243 17:02:33 -49.322861 42.2083 BFGS: 244 17:02:33 -49.344756 40.5493 BFGS: 245 17:02:33 -49.377663 35.8330 BFGS: 246 17:02:33 -49.429613 28.6871 BFGS: 247 17:02:33 -49.544933 31.9903 BFGS: 248 17:02:33 -49.593578 26.9883 BFGS: 249 17:02:33 -49.619360 28.9902 BFGS: 250 17:02:33 -49.648164 31.5479 BFGS: 251 17:02:33 -50.095055 56.1645 BFGS: 252 17:02:33 -47.542059 49.0014 BFGS: 253 17:02:33 -47.745104 48.1180 BFGS: 254 17:02:33 -47.953538 46.2518 BFGS: 255 17:02:33 -48.164484 44.0599 BFGS: 256 17:02:33 -48.390649 37.2614 BFGS: 257 17:02:33 -49.252964 62.1835 BFGS: 258 17:02:33 -49.499176 68.7080 BFGS: 259 17:02:33 -49.732986 72.2634 BFGS: 260 17:02:33 -49.934655 71.3892 BFGS: 261 17:02:33 -50.105237 72.7289 BFGS: 262 17:02:34 -50.234076 71.7960 BFGS: 263 17:02:34 -50.372479 70.3640 BFGS: 264 17:02:34 -50.494649 65.4969 BFGS: 265 17:02:34 -50.617733 61.1686 BFGS: 266 17:02:34 -50.722111 56.8598 BFGS: 267 17:02:34 -50.817576 53.2502 BFGS: 268 17:02:34 -50.901298 48.7259 BFGS: 269 17:02:34 -50.978455 43.9769 BFGS: 270 17:02:34 -51.049160 38.8815 BFGS: 271 17:02:34 -51.114940 34.4909 BFGS: 272 17:02:34 -51.175711 35.7699 BFGS: 273 17:02:34 -51.231225 39.5849 BFGS: 274 17:02:34 -51.282849 43.4421 BFGS: 275 17:02:34 -51.328778 47.2539 BFGS: 276 17:02:34 -51.372053 51.6952 BFGS: 277 17:02:34 -51.409529 55.8661 BFGS: 278 17:02:34 -51.444493 61.1991 BFGS: 279 17:02:34 -51.474235 66.1055 BFGS: 280 17:02:34 -51.501505 72.0623 BFGS: 281 17:02:34 -51.524698 76.9578 BFGS: 282 17:02:34 -51.547192 82.2587 BFGS: 283 17:02:34 -51.568248 85.4890 BFGS: 284 17:02:34 -51.592269 88.5966 BFGS: 285 17:02:34 -51.616054 88.9021 BFGS: 286 17:02:34 -51.645229 88.7463 BFGS: 287 17:02:34 -51.670629 85.1863 BFGS: 288 17:02:34 -51.702467 80.3544 BFGS: 289 17:02:34 -51.726068 72.5021 BFGS: 290 17:02:34 -51.752633 61.4505 BFGS: 291 17:02:34 -51.770918 47.9393 BFGS: 292 17:02:34 -51.786170 27.3058 BFGS: 293 17:02:34 -51.790590 19.8785 BFGS: 294 17:02:34 -51.795327 16.4373 BFGS: 295 17:02:34 -51.799399 18.9818 BFGS: 296 17:02:34 -51.804484 23.3073 BFGS: 297 17:02:34 -51.812474 26.2370 BFGS: 298 17:02:34 -51.825665 26.3756 BFGS: 299 17:02:34 -51.839588 21.3358 BFGS: 300 17:02:34 -51.851655 11.0294 BFGS: 301 17:02:34 -51.856466 4.5456 BFGS: 302 17:02:34 -51.857891 0.9430 BFGS: 303 17:02:34 -51.858064 0.6246 BFGS: 304 17:02:34 -51.858093 0.4830 BFGS: 305 17:02:34 -51.858104 0.6000 BFGS: 306 17:02:34 -51.858141 0.9811 BFGS: 307 17:02:34 -51.858197 1.2453 BFGS: 308 17:02:34 -51.858302 1.3089 BFGS: 309 17:02:34 -51.858412 1.1832 BFGS: 310 17:02:34 -51.858487 0.6534 BFGS: 311 17:02:34 -51.858504 0.1755 BFGS: 312 17:02:34 -51.858505 0.0709 BFGS: 313 17:02:34 -51.858506 0.0213 Minimization stalled after 314 steps. Maximum force component: 0.02067596491932481 eV/Angstrom Maximum stress component: 0.00026075693614064656 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', 'B', 'B', 'B', 'B'] basis = [[8.96984038e-01 3.14748549e-01 0.00000000e+00] [1.03015962e-01 6.85251451e-01 2.80502067e-30] [6.03015962e-01 8.14748549e-01 5.00000000e-01] [3.96984038e-01 1.85251451e-01 5.00000000e-01] [2.29433043e-01 4.99585385e-01 3.34028475e-34] [7.70566957e-01 5.00414615e-01 0.00000000e+00] [2.70566957e-01 9.99585385e-01 5.00000000e-01] [7.29433043e-01 4.14615104e-04 5.00000000e-01] [5.00000802e-01 3.74868593e-07 1.10449449e-34] [4.99999198e-01 9.99999625e-01 0.00000000e+00] [9.99999198e-01 5.00000375e-01 5.00000000e-01] [8.02291535e-07 4.99999625e-01 5.00000000e-01] [1.02732392e-01 5.57117722e-01 8.65965210e-01] [8.97267608e-01 4.42882278e-01 8.65965210e-01] [3.97267608e-01 5.71177222e-02 6.34034790e-01] [6.02732392e-01 9.42882278e-01 6.34034790e-01] [8.97267608e-01 4.42882278e-01 1.34034790e-01] [1.02732392e-01 5.57117722e-01 1.34034790e-01] [6.02732392e-01 9.42882278e-01 3.65965210e-01] [3.97267608e-01 5.71177222e-02 3.65965210e-01] [8.97726433e-01 6.50206997e-01 9.17161945e-01] [1.02273567e-01 3.49793003e-01 9.17161945e-01] [6.02273567e-01 1.50206997e-01 5.82838055e-01] [3.97726433e-01 8.49793003e-01 5.82838055e-01] [1.02273567e-01 3.49793003e-01 8.28380551e-02] [8.97726433e-01 6.50206997e-01 8.28380551e-02] [3.97726433e-01 8.49793003e-01 4.17161945e-01] [6.02273567e-01 1.50206997e-01 4.17161945e-01]] cellpar = Cell([[5.201345902867212, -1.7051346298319219e-34, 0.0], [1.3084113885932603e-33, 5.755997733138749, 0.0], [0.0, 0.0, 7.57366954416963]]) forces = [[-0.00242299 0.00380179 0. ] [ 0.00242299 -0.00380179 0. ] [ 0.00242299 0.00380179 0. ] [-0.00242299 -0.00380179 0. ] [-0.0013294 0.02067596 0. ] [ 0.0013294 -0.02067596 0. ] [ 0.0013294 0.02067596 0. ] [-0.0013294 -0.02067596 0. ] [-0.0004872 -0.00026435 0. ] [ 0.0004872 0.00026435 0. ] [ 0.0004872 -0.00026435 0. ] [-0.0004872 0.00026435 0. ] [ 0.00183578 -0.00604228 -0.00523112] [-0.00183578 0.00604228 -0.00523112] [-0.00183578 -0.00604228 0.00523112] [ 0.00183578 0.00604228 0.00523112] [-0.00183578 0.00604228 0.00523112] [ 0.00183578 -0.00604228 0.00523112] [ 0.00183578 0.00604228 -0.00523112] [-0.00183578 -0.00604228 -0.00523112] [ 0.0076445 -0.00078314 -0.00331606] [-0.0076445 0.00078314 -0.00331606] [-0.0076445 -0.00078314 0.00331606] [ 0.0076445 0.00078314 0.00331606] [-0.0076445 0.00078314 0.00331606] [ 0.0076445 -0.00078314 0.00331606] [ 0.0076445 0.00078314 -0.00331606] [-0.0076445 -0.00078314 -0.00331606]] stress = [ 1.13949006e-04 1.66360174e-04 -2.60756936e-04 0.00000000e+00 0.00000000e+00 -2.15850981e-28] energy per atom = -1.8520894837811581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0