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 09:46:04 -21.038158 7.028632 BFGS: 1 09:46:05 -20.903961 1.197968 BFGS: 2 09:46:05 -21.329921 13.634129 BFGS: 3 09:46:05 -21.310934 0.851957 BFGS: 4 09:46:05 -22.270833 8.566362 BFGS: 5 09:46:05 -22.873683 1.622705 BFGS: 6 09:46:05 -24.078098 1.441237 BFGS: 7 09:46:05 -25.196719 1.758489 BFGS: 8 09:46:05 -26.352183 1.678892 BFGS: 9 09:46:05 -27.700808 1.802309 BFGS: 10 09:46:05 -29.184851 1.920422 BFGS: 11 09:46:05 -30.724588 2.036518 BFGS: 12 09:46:06 -31.712547 2.087531 BFGS: 13 09:46:06 -32.773838 2.177390 BFGS: 14 09:46:06 -33.545073 4.491041 BFGS: 15 09:46:06 -33.993871 3.152695 BFGS: 16 09:46:06 -32.341875 7.658925 BFGS: 17 09:46:06 -34.484230 3.795901 BFGS: 18 09:46:06 -35.204964 19.706437 BFGS: 19 09:46:07 -35.245386 17.709508 BFGS: 20 09:46:07 -34.783079 2.138721 BFGS: 21 09:46:07 -34.912074 1.973446 BFGS: 22 09:46:07 -35.091660 2.017896 BFGS: 23 09:46:07 -35.819773 37.442461 BFGS: 24 09:46:07 -35.165413 1.992546 BFGS: 25 09:46:07 -35.295190 2.003426 BFGS: 26 09:46:07 -35.713671 2.021272 BFGS: 27 09:46:07 -36.755997 2.049005 BFGS: 28 09:46:07 -37.542837 2.079647 BFGS: 29 09:46:07 -37.949161 2.080097 BFGS: 30 09:46:07 -38.253581 2.050085 BFGS: 31 09:46:07 -38.544793 1.990423 BFGS: 32 09:46:07 -38.837777 2.538559 BFGS: 33 09:46:07 -38.891788 1.953718 BFGS: 34 09:46:08 -39.220224 1.611229 BFGS: 35 09:46:08 -39.988389 34.650793 BFGS: 36 09:46:08 -40.125391 25.893278 BFGS: 37 09:46:08 -40.142479 16.317966 BFGS: 38 09:46:08 -39.748551 16.253362 BFGS: 39 09:46:08 -38.623053 8.062499 BFGS: 40 09:46:08 -39.640033 20.222505 BFGS: 41 09:46:08 -40.118344 4.442301 BFGS: 42 09:46:08 -41.367686 12.188436 BFGS: 43 09:46:08 -41.716891 24.285546 BFGS: 44 09:46:09 -42.175215 24.592214 BFGS: 45 09:46:09 -42.673684 24.843155 BFGS: 46 09:46:09 -43.211492 25.301846 BFGS: 47 09:46:09 -43.749712 26.421181 BFGS: 48 09:46:09 -44.335307 31.207166 BFGS: 49 09:46:09 -45.086513 28.090736 BFGS: 50 09:46:09 -44.822826 9.815943 BFGS: 51 09:46:09 -45.297968 14.001486 BFGS: 52 09:46:09 -45.348265 25.808417 BFGS: 53 09:46:10 -43.291014 13.793244 BFGS: 54 09:46:10 -45.632459 29.480753 BFGS: 55 09:46:10 -44.597675 3.069345 BFGS: 56 09:46:10 -44.757572 8.450257 BFGS: 57 09:46:10 -44.997454 17.320472 BFGS: 58 09:46:10 -45.195285 18.458677 BFGS: 59 09:46:10 -45.486072 15.357284 BFGS: 60 09:46:11 -46.143521 40.226126 BFGS: 61 09:46:11 -45.001165 17.652077 BFGS: 62 09:46:11 -45.167309 16.195237 BFGS: 63 09:46:11 -45.135901 33.169555 BFGS: 64 09:46:11 -45.514320 42.438852 BFGS: 65 09:46:11 -45.573997 26.563017 BFGS: 66 09:46:11 -45.764071 11.350860 BFGS: 67 09:46:11 -46.068028 42.638589 BFGS: 68 09:46:11 -44.049739 68.132998 BFGS: 69 09:46:11 -46.336700 23.996565 BFGS: 70 09:46:11 -45.489561 25.425682 BFGS: 71 09:46:11 -45.800386 18.698299 BFGS: 72 09:46:11 -46.109807 44.340459 BFGS: 73 09:46:11 -44.212384 25.686145 BFGS: 74 09:46:11 -44.675396 33.365650 BFGS: 75 09:46:11 -45.245498 25.161745 BFGS: 76 09:46:11 -44.623589 31.224639 BFGS: 77 09:46:11 -45.019404 34.392564 BFGS: 78 09:46:11 -45.565769 21.900091 BFGS: 79 09:46:12 -45.696181 38.450893 BFGS: 80 09:46:12 -45.404909 25.899455 BFGS: 81 09:46:12 -44.776970 25.053963 BFGS: 82 09:46:12 -45.047400 23.177126 BFGS: 83 09:46:12 -45.558988 15.368421 BFGS: 84 09:46:12 -45.570432 17.308547 BFGS: 85 09:46:12 -45.657850 4.757020 BFGS: 86 09:46:12 -45.708710 4.554798 BFGS: 87 09:46:12 -46.414804 51.167369 BFGS: 88 09:46:12 -46.139612 33.279175 BFGS: 89 09:46:12 -46.503953 36.534677 BFGS: 90 09:46:12 -45.957724 42.054545 BFGS: 91 09:46:12 -46.640059 30.825840 BFGS: 92 09:46:12 -44.985062 19.700876 BFGS: 93 09:46:12 -45.555971 35.029712 BFGS: 94 09:46:12 -46.818059 35.916924 BFGS: 95 09:46:12 -46.959639 29.933625 BFGS: 96 09:46:12 -47.188055 21.951369 BFGS: 97 09:46:12 -47.044355 34.327194 BFGS: 98 09:46:13 -46.679328 38.522901 BFGS: 99 09:46:13 -47.169018 39.700563 BFGS: 100 09:46:13 -46.136839 35.686781 BFGS: 101 09:46:13 -46.864407 37.412605 BFGS: 102 09:46:13 -45.568074 35.671082 BFGS: 103 09:46:14 -46.063464 40.294836 BFGS: 104 09:46:14 -46.768690 33.484754 BFGS: 105 09:46:14 -47.170180 32.998374 BFGS: 106 09:46:14 -46.714692 47.276870 BFGS: 107 09:46:14 -46.270579 32.250317 BFGS: 108 09:46:14 -47.734682 48.255865 BFGS: 109 09:46:14 -46.661110 39.371242 BFGS: 110 09:46:14 -47.457573 36.234171 BFGS: 111 09:46:14 -45.817287 23.992449 BFGS: 112 09:46:14 -47.122011 34.019341 BFGS: 113 09:46:14 -45.443724 17.118481 BFGS: 114 09:46:15 -46.371287 30.087333 BFGS: 115 09:46:15 -46.354836 27.176571 BFGS: 116 09:46:15 -45.761302 32.191387 BFGS: 117 09:46:15 -46.235858 21.151745 BFGS: 118 09:46:15 -45.151054 31.674244 BFGS: 119 09:46:15 -46.510570 56.458839 BFGS: 120 09:46:15 -44.712476 15.118499 BFGS: 121 09:46:16 -44.767830 16.896104 BFGS: 122 09:46:16 -45.503752 14.824236 BFGS: 123 09:46:16 -46.061435 30.689074 BFGS: 124 09:46:16 -45.798006 33.431257 BFGS: 125 09:46:16 -46.085061 20.813041 BFGS: 126 09:46:16 -47.367087 66.570297 BFGS: 127 09:46:16 -46.894111 36.885212 BFGS: 128 09:46:17 -47.473386 57.086263 BFGS: 129 09:46:17 -47.779458 50.999992 BFGS: 130 09:46:17 -48.148441 37.057451 BFGS: 131 09:46:17 -48.320569 35.294771 BFGS: 132 09:46:17 -48.450761 18.515454 BFGS: 133 09:46:17 -48.526079 16.426539 BFGS: 134 09:46:17 -48.606750 28.351959 BFGS: 135 09:46:17 -48.679239 17.807965 BFGS: 136 09:46:17 -48.703915 17.129316 BFGS: 137 09:46:17 -48.729359 7.379897 BFGS: 138 09:46:18 -48.739546 5.767376 BFGS: 139 09:46:18 -48.743554 4.156664 BFGS: 140 09:46:18 -48.755527 6.882010 BFGS: 141 09:46:18 -48.768372 6.697106 BFGS: 142 09:46:18 -48.785076 10.535547 BFGS: 143 09:46:18 -48.787279 9.935882 BFGS: 144 09:46:18 -48.793297 8.347220 BFGS: 145 09:46:18 -48.796680 7.724520 BFGS: 146 09:46:18 -48.800160 4.457765 BFGS: 147 09:46:19 -48.801311 3.568363 BFGS: 148 09:46:19 -48.802994 4.160482 BFGS: 149 09:46:19 -48.806012 6.057683 BFGS: 150 09:46:19 -48.813390 9.484702 BFGS: 151 09:46:19 -48.821249 11.522976 BFGS: 152 09:46:19 -48.829842 12.751262 BFGS: 153 09:46:20 -48.838999 13.469251 BFGS: 154 09:46:20 -48.848543 13.825884 BFGS: 155 09:46:20 -48.858324 13.904639 BFGS: 156 09:46:20 -48.868207 13.757639 BFGS: 157 09:46:20 -48.878068 13.420850 BFGS: 158 09:46:20 -48.887791 12.921541 BFGS: 159 09:46:20 -48.897268 12.282268 BFGS: 160 09:46:20 -48.906396 11.523165 BFGS: 161 09:46:20 -48.915087 10.663338 BFGS: 162 09:46:21 -48.923262 9.721788 BFGS: 163 09:46:21 -48.930855 8.718114 BFGS: 164 09:46:21 -48.937817 7.673187 BFGS: 165 09:46:21 -48.944121 6.609995 BFGS: 166 09:46:21 -48.949756 5.554915 BFGS: 167 09:46:21 -48.954739 4.539904 BFGS: 168 09:46:21 -48.959112 3.606412 BFGS: 169 09:46:22 -48.962950 2.811776 BFGS: 170 09:46:22 -48.966361 2.233623 BFGS: 171 09:46:22 -48.969488 1.944109 BFGS: 172 09:46:22 -48.972503 2.189448 BFGS: 173 09:46:22 -48.975588 2.561081 BFGS: 174 09:46:22 -48.978916 2.911824 BFGS: 175 09:46:22 -48.982633 3.377130 BFGS: 176 09:46:22 -48.986849 3.758224 BFGS: 177 09:46:22 -48.991645 4.053629 BFGS: 178 09:46:23 -48.997074 4.264080 BFGS: 179 09:46:23 -49.003168 4.390215 BFGS: 180 09:46:23 -49.009939 4.431661 BFGS: 181 09:46:23 -49.017378 4.384296 BFGS: 182 09:46:23 -49.025458 4.245222 BFGS: 183 09:46:23 -49.034089 3.978322 BFGS: 184 09:46:23 -49.043290 3.684545 BFGS: 185 09:46:23 -49.051819 2.709814 BFGS: 186 09:46:23 -49.050072 10.995514 BFGS: 187 09:46:23 -49.060422 6.543507 BFGS: 188 09:46:24 -49.064839 3.082260 BFGS: 189 09:46:24 -49.067839 2.305566 BFGS: 190 09:46:24 -49.070641 2.377069 BFGS: 191 09:46:24 -49.072904 2.392149 BFGS: 192 09:46:24 -49.074424 2.209494 BFGS: 193 09:46:24 -49.075165 1.907178 BFGS: 194 09:46:24 -49.075382 1.773652 BFGS: 195 09:46:24 -49.075521 1.926894 BFGS: 196 09:46:24 -49.075552 1.797514 BFGS: 197 09:46:24 -49.075592 1.795336 BFGS: 198 09:46:25 -49.075781 2.721617 BFGS: 199 09:46:25 -49.075943 3.222345 BFGS: 200 09:46:25 -49.076584 4.531111 BFGS: 201 09:46:25 -49.077818 6.043237 BFGS: 202 09:46:25 -49.079211 6.874940 BFGS: 203 09:46:25 -49.080781 7.315417 BFGS: 204 09:46:25 -49.082491 7.494116 BFGS: 205 09:46:25 -49.084300 7.482357 BFGS: 206 09:46:25 -49.086180 7.352139 BFGS: 207 09:46:25 -49.088100 7.281787 BFGS: 208 09:46:26 -49.090030 7.069121 BFGS: 209 09:46:26 -49.091934 6.732629 BFGS: 210 09:46:26 -49.093771 6.299103 BFGS: 211 09:46:26 -49.095503 5.803911 BFGS: 212 09:46:26 -49.097102 5.284341 BFGS: 213 09:46:26 -49.098550 4.772300 BFGS: 214 09:46:26 -49.099844 4.289873 BFGS: 215 09:46:26 -49.100988 3.850802 BFGS: 216 09:46:26 -49.101992 3.462528 BFGS: 217 09:46:26 -49.102863 3.129011 BFGS: 218 09:46:26 -49.103612 2.850014 BFGS: 219 09:46:27 -49.104247 2.624748 BFGS: 220 09:46:27 -49.104775 2.444141 BFGS: 221 09:46:27 -49.105198 2.314148 BFGS: 222 09:46:27 -49.105529 2.177900 BFGS: 223 09:46:27 -49.105735 2.253785 BFGS: 224 09:46:27 -49.105839 1.859920 BFGS: 225 09:46:27 -49.105919 2.065707 BFGS: 226 09:46:27 -49.105927 1.990368 BFGS: 227 09:46:27 -49.105931 1.992501 BFGS: 228 09:46:27 -49.105937 2.014452 BFGS: 229 09:46:28 -49.105942 2.144797 BFGS: 230 09:46:28 -49.105949 2.269026 BFGS: 231 09:46:28 -49.105973 2.535432 BFGS: 232 09:46:28 -49.106030 2.928688 BFGS: 233 09:46:28 -49.106184 3.598319 BFGS: 234 09:46:28 -49.106581 4.676044 BFGS: 235 09:46:28 -49.107633 6.447649 BFGS: 236 09:46:28 -49.110000 8.837001 BFGS: 237 09:46:29 -49.113934 11.194950 BFGS: 238 09:46:29 -49.119881 13.547017 BFGS: 239 09:46:29 -49.127860 15.874136 BFGS: 240 09:46:29 -49.138691 18.522886 BFGS: 241 09:46:29 -49.149689 20.983171 BFGS: 242 09:46:30 -49.299272 40.112845 BFGS: 243 09:46:30 -49.322861 42.208339 BFGS: 244 09:46:30 -49.344756 40.549267 BFGS: 245 09:46:30 -49.377663 35.833039 BFGS: 246 09:46:30 -49.429613 28.687071 BFGS: 247 09:46:30 -49.544933 31.990349 BFGS: 248 09:46:30 -49.593578 26.988276 BFGS: 249 09:46:30 -49.619360 28.990168 BFGS: 250 09:46:30 -49.648164 31.547900 BFGS: 251 09:46:30 -50.095055 56.164511 BFGS: 252 09:46:30 -47.542059 49.001446 BFGS: 253 09:46:30 -47.745104 48.118006 BFGS: 254 09:46:30 -47.953538 46.251810 BFGS: 255 09:46:31 -48.164484 44.059882 BFGS: 256 09:46:31 -48.390649 37.261384 BFGS: 257 09:46:31 -49.252964 62.183471 BFGS: 258 09:46:31 -49.499176 68.707956 BFGS: 259 09:46:31 -49.732986 72.263370 BFGS: 260 09:46:31 -49.934655 71.389235 BFGS: 261 09:46:31 -50.105237 72.728898 BFGS: 262 09:46:31 -50.234076 71.795974 BFGS: 263 09:46:31 -50.372479 70.363970 BFGS: 264 09:46:31 -50.494649 65.496930 BFGS: 265 09:46:31 -50.617733 61.168611 BFGS: 266 09:46:31 -50.722111 56.859759 BFGS: 267 09:46:31 -50.817576 53.250168 BFGS: 268 09:46:32 -50.901298 48.725862 BFGS: 269 09:46:32 -50.978455 43.976903 BFGS: 270 09:46:32 -51.049160 38.881457 BFGS: 271 09:46:32 -51.114940 34.490901 BFGS: 272 09:46:32 -51.175711 35.769932 BFGS: 273 09:46:32 -51.231225 39.584947 BFGS: 274 09:46:32 -51.282849 43.442080 BFGS: 275 09:46:32 -51.328778 47.253907 BFGS: 276 09:46:32 -51.372053 51.695203 BFGS: 277 09:46:32 -51.409529 55.866062 BFGS: 278 09:46:32 -51.444493 61.199125 BFGS: 279 09:46:32 -51.474235 66.105463 BFGS: 280 09:46:32 -51.501505 72.062323 BFGS: 281 09:46:33 -51.524698 76.957751 BFGS: 282 09:46:33 -51.547192 82.258726 BFGS: 283 09:46:33 -51.568248 85.489043 BFGS: 284 09:46:33 -51.592269 88.596583 BFGS: 285 09:46:33 -51.616054 88.902109 BFGS: 286 09:46:33 -51.645229 88.746257 BFGS: 287 09:46:33 -51.670629 85.186320 BFGS: 288 09:46:33 -51.702467 80.354386 BFGS: 289 09:46:34 -51.726068 72.502099 BFGS: 290 09:46:34 -51.752633 61.450527 BFGS: 291 09:46:34 -51.770918 47.939306 BFGS: 292 09:46:34 -51.786170 27.305773 BFGS: 293 09:46:34 -51.790590 19.878490 BFGS: 294 09:46:34 -51.795327 16.437308 BFGS: 295 09:46:34 -51.799399 18.981777 BFGS: 296 09:46:34 -51.804484 23.307338 BFGS: 297 09:46:34 -51.812474 26.236956 BFGS: 298 09:46:34 -51.825665 26.375622 BFGS: 299 09:46:34 -51.839588 21.335763 BFGS: 300 09:46:34 -51.851655 11.029390 BFGS: 301 09:46:35 -51.856466 4.545568 BFGS: 302 09:46:35 -51.857891 0.942977 BFGS: 303 09:46:35 -51.858064 0.624639 BFGS: 304 09:46:35 -51.858093 0.483035 BFGS: 305 09:46:35 -51.858104 0.600000 BFGS: 306 09:46:35 -51.858141 0.981114 BFGS: 307 09:46:35 -51.858197 1.245268 BFGS: 308 09:46:35 -51.858302 1.308850 BFGS: 309 09:46:35 -51.858412 1.183216 BFGS: 310 09:46:35 -51.858487 0.653387 BFGS: 311 09:46:35 -51.858504 0.175527 BFGS: 312 09:46:35 -51.858505 0.070918 BFGS: 313 09:46:36 -51.858506 0.021262 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