element(s): ['B'] AFLOW prototype label: A_tP48_134_2m2n Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6368', '0.58008753', '0.62458439', '0.13261251', '0.49453239', '0.66973562', '0.57898652', '0.83369612', '0.65429097', '0.47700353', '0.83295245', '0.34095524'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0.87458439 0.87458439 0.38261251] [0.74453239 0.74453239 0.91973562] [0.32898652 0.08369612 0.40429097] [0.22700353 0.08295245 0.09095524]] spacegroup = 134 cell = [[8.6368, 0, 0], [0, 8.6368, 0], [0, 0, 5.0101]] ========================================= Step Time Energy fmax BFGS: 0 17:43:37 -37.772076 1.4522 BFGS: 1 17:43:37 -38.957055 11.8718 BFGS: 2 17:43:37 -40.091636 5.6329 BFGS: 3 17:43:37 -41.670828 3.1893 BFGS: 4 17:43:37 -43.483635 1.7188 BFGS: 5 17:43:37 -46.180502 1.8067 BFGS: 6 17:43:38 -49.617080 1.9399 BFGS: 7 17:43:38 -53.304569 1.8980 BFGS: 8 17:43:38 -57.153387 2.0265 BFGS: 9 17:43:38 -61.286129 2.1622 BFGS: 10 17:43:38 -65.721735 2.2838 BFGS: 11 17:43:38 -69.373788 2.3943 BFGS: 12 17:43:38 -71.035094 1.9131 BFGS: 13 17:43:38 -71.811489 1.4185 BFGS: 14 17:43:38 -72.007220 3.3043 BFGS: 15 17:43:38 -72.740979 2.2952 BFGS: 16 17:43:38 -72.944354 1.2854 BFGS: 17 17:43:38 -73.430375 1.0506 BFGS: 18 17:43:38 -73.827712 0.8594 BFGS: 19 17:43:38 -74.270332 0.9539 BFGS: 20 17:43:38 -74.598268 0.9074 BFGS: 21 17:43:38 -75.388295 22.2368 BFGS: 22 17:43:38 -74.383788 9.5751 BFGS: 23 17:43:38 -75.101374 8.6875 BFGS: 24 17:43:38 -74.013631 3.6608 BFGS: 25 17:43:38 -74.566630 1.1419 BFGS: 26 17:43:38 -74.816270 1.0003 BFGS: 27 17:43:38 -75.068024 1.0431 BFGS: 28 17:43:38 -75.209885 0.9720 BFGS: 29 17:43:39 -75.603725 4.3686 BFGS: 30 17:43:39 -74.559002 4.4287 BFGS: 31 17:43:39 -75.019885 2.2862 BFGS: 32 17:43:39 -75.388951 2.1640 BFGS: 33 17:43:39 -75.306354 1.8300 BFGS: 34 17:43:39 -75.849199 1.5247 BFGS: 35 17:43:39 -76.122243 6.8934 BFGS: 36 17:43:39 -76.198296 7.4569 BFGS: 37 17:43:39 -75.949858 1.2100 BFGS: 38 17:43:39 -76.077994 1.6498 BFGS: 39 17:43:39 -76.789426 17.8919 BFGS: 40 17:43:40 -76.737515 14.4855 BFGS: 41 17:43:40 -74.950683 21.0146 BFGS: 42 17:43:40 -72.373377 2.4482 BFGS: 43 17:43:40 -73.330907 13.2571 BFGS: 44 17:43:40 -73.255800 2.7027 BFGS: 45 17:43:40 -73.924092 2.1331 BFGS: 46 17:43:40 -75.749333 1.7773 BFGS: 47 17:43:41 -75.967876 2.5563 BFGS: 48 17:43:41 -77.178275 14.2347 BFGS: 49 17:43:41 -77.146748 24.0922 BFGS: 50 17:43:41 -74.599596 3.8319 BFGS: 51 17:43:41 -75.796942 1.8488 BFGS: 52 17:43:41 -77.777875 17.3611 BFGS: 53 17:43:41 -76.788150 7.4400 BFGS: 54 17:43:41 -76.740659 9.5558 BFGS: 55 17:43:42 -78.736076 41.0058 BFGS: 56 17:43:42 -77.814422 31.0577 BFGS: 57 17:43:42 -76.347464 17.0969 BFGS: 58 17:43:42 -72.467426 5.9877 BFGS: 59 17:43:42 -74.427443 19.4529 BFGS: 60 17:43:42 -74.256913 6.3022 BFGS: 61 17:43:42 -74.834891 9.9199 BFGS: 62 17:43:42 -70.362604 11.3178 BFGS: 63 17:43:42 -76.355418 10.1346 BFGS: 64 17:43:43 -76.171528 19.8128 BFGS: 65 17:43:43 -78.053600 32.1265 BFGS: 66 17:43:43 -75.513964 11.5211 BFGS: 67 17:43:43 -75.553371 6.1848 BFGS: 68 17:43:43 -76.044279 4.0726 BFGS: 69 17:43:43 -76.540661 8.4351 BFGS: 70 17:43:43 -77.164961 15.8583 BFGS: 71 17:43:43 -76.855389 11.9151 BFGS: 72 17:43:43 -77.358698 21.7170 BFGS: 73 17:43:44 -76.733257 3.9915 BFGS: 74 17:43:44 -76.907973 6.2832 BFGS: 75 17:43:44 -78.415507 28.4991 BFGS: 76 17:43:44 -76.891220 6.9006 BFGS: 77 17:43:44 -78.416660 26.1129 BFGS: 78 17:43:44 -78.103615 27.3837 BFGS: 79 17:43:45 -76.772941 2.2548 BFGS: 80 17:43:45 -76.925434 4.4521 BFGS: 81 17:43:45 -77.852735 10.3768 BFGS: 82 17:43:45 -77.461984 13.9043 BFGS: 83 17:43:45 -78.266926 22.2492 BFGS: 84 17:43:45 -77.768602 19.4406 BFGS: 85 17:43:45 -77.937925 24.6968 BFGS: 86 17:43:45 -77.845839 21.3390 BFGS: 87 17:43:45 -77.571297 16.6994 BFGS: 88 17:43:45 -76.194011 23.2683 BFGS: 89 17:43:45 -76.766038 8.2005 BFGS: 90 17:43:46 -78.332366 18.3666 BFGS: 91 17:43:46 -77.942486 41.2645 BFGS: 92 17:43:46 -79.459321 14.9981 BFGS: 93 17:43:46 -79.826308 25.5479 BFGS: 94 17:43:46 -77.783840 26.2481 BFGS: 95 17:43:46 -69.449293 43.7784 BFGS: 96 17:43:46 -75.643827 29.4595 BFGS: 97 17:43:46 -77.794588 27.2151 BFGS: 98 17:43:47 -78.971952 27.1367 BFGS: 99 17:43:47 -76.986869 28.1034 BFGS: 100 17:43:47 -78.903798 13.3028 BFGS: 101 17:43:47 -78.713538 26.6974 BFGS: 102 17:43:47 -79.783649 32.5556 BFGS: 103 17:43:47 -81.445291 21.7416 BFGS: 104 17:43:47 -81.603015 35.2697 BFGS: 105 17:43:47 -81.702046 27.6632 BFGS: 106 17:43:47 -82.309605 20.4572 BFGS: 107 17:43:47 -81.804301 30.7644 BFGS: 108 17:43:48 -82.733883 33.1172 BFGS: 109 17:43:48 -78.500616 21.7617 BFGS: 110 17:43:48 -79.197733 19.4588 BFGS: 111 17:43:48 -77.960916 18.6173 BFGS: 112 17:43:48 -81.211523 44.5338 BFGS: 113 17:43:48 -80.827296 31.7247 BFGS: 114 17:43:48 -81.940152 30.9565 BFGS: 115 17:43:48 -79.081771 27.4678 BFGS: 116 17:43:48 -79.399609 17.5109 BFGS: 117 17:43:48 -78.752124 19.9033 BFGS: 118 17:43:48 -79.669856 9.9707 BFGS: 119 17:43:48 -80.862476 41.3385 BFGS: 120 17:43:48 -79.499338 22.5433 BFGS: 121 17:43:48 -80.052372 33.6542 BFGS: 122 17:43:48 -80.646507 28.2381 BFGS: 123 17:43:49 -81.883079 25.3791 BFGS: 124 17:43:49 -79.547563 22.5410 BFGS: 125 17:43:49 -79.698190 25.0451 BFGS: 126 17:43:49 -79.956660 12.9117 BFGS: 127 17:43:49 -79.903944 26.4226 BFGS: 128 17:43:49 -80.896626 39.0137 BFGS: 129 17:43:49 -81.375903 30.1413 BFGS: 130 17:43:49 -80.829048 39.3011 BFGS: 131 17:43:49 -82.094023 27.1822 BFGS: 132 17:43:49 -82.257895 22.1646 BFGS: 133 17:43:49 -82.512945 13.9547 BFGS: 134 17:43:49 -82.577549 15.6861 BFGS: 135 17:43:49 -82.658761 9.0774 BFGS: 136 17:43:50 -82.654113 24.3640 BFGS: 137 17:43:50 -82.908703 15.3192 BFGS: 138 17:43:50 -82.612571 24.0379 BFGS: 139 17:43:50 -82.937962 18.2201 BFGS: 140 17:43:50 -82.524583 16.5302 BFGS: 141 17:43:50 -82.847114 21.1392 BFGS: 142 17:43:50 -82.379099 29.8669 BFGS: 143 17:43:50 -82.855118 23.4481 BFGS: 144 17:43:50 -81.525588 24.5806 BFGS: 145 17:43:50 -82.284752 36.1250 BFGS: 146 17:43:50 -82.026127 29.1139 BFGS: 147 17:43:50 -82.878435 22.0569 BFGS: 148 17:43:50 -82.941164 15.2864 BFGS: 149 17:43:50 -83.012670 8.5045 BFGS: 150 17:43:50 -83.037679 7.4690 BFGS: 151 17:43:50 -83.064377 6.9984 BFGS: 152 17:43:50 -83.084089 6.3048 BFGS: 153 17:43:50 -83.112628 5.7614 BFGS: 154 17:43:50 -83.120919 4.4892 BFGS: 155 17:43:50 -83.130310 4.1455 BFGS: 156 17:43:50 -83.132808 4.1951 BFGS: 157 17:43:50 -83.136580 3.6114 BFGS: 158 17:43:50 -83.147463 5.6685 BFGS: 159 17:43:51 -83.165982 7.6799 BFGS: 160 17:43:51 -83.185936 8.5831 BFGS: 161 17:43:51 -83.207568 8.8614 BFGS: 162 17:43:51 -83.230113 8.9157 BFGS: 163 17:43:51 -83.252657 8.5825 BFGS: 164 17:43:51 -83.274172 7.8234 BFGS: 165 17:43:51 -83.293531 6.6633 BFGS: 166 17:43:51 -83.309531 5.1148 BFGS: 167 17:43:51 -83.320900 3.1743 BFGS: 168 17:43:51 -83.326167 0.9937 BFGS: 169 17:43:51 -83.326416 0.6061 BFGS: 170 17:43:51 -83.326525 0.6395 BFGS: 171 17:43:51 -83.326731 0.9450 BFGS: 172 17:43:51 -83.326967 1.1326 BFGS: 173 17:43:51 -83.327919 1.7582 BFGS: 174 17:43:51 -83.329668 2.4298 BFGS: 175 17:43:51 -83.333413 3.3007 BFGS: 176 17:43:51 -83.338176 4.0214 BFGS: 177 17:43:51 -83.343823 4.6587 BFGS: 178 17:43:51 -83.350123 5.2567 BFGS: 179 17:43:51 -83.356835 5.8513 BFGS: 180 17:43:51 -83.363376 6.5528 BFGS: 181 17:43:51 -83.369763 7.3242 BFGS: 182 17:43:51 -83.376063 8.1647 BFGS: 183 17:43:51 -83.382439 9.0822 BFGS: 184 17:43:51 -83.389154 10.0905 BFGS: 185 17:43:51 -83.396569 11.2006 BFGS: 186 17:43:51 -83.405172 12.4125 BFGS: 187 17:43:51 -83.415687 13.7136 BFGS: 188 17:43:51 -83.429298 15.0864 BFGS: 189 17:43:51 -83.448033 16.5207 BFGS: 190 17:43:51 -83.475578 18.0273 BFGS: 191 17:43:51 -83.519550 19.6492 BFGS: 192 17:43:51 -83.600607 21.4763 BFGS: 193 17:43:51 -83.818445 24.0323 BFGS: 194 17:43:51 -84.517161 53.6558 BFGS: 195 17:43:51 -84.282718 30.3521 BFGS: 196 17:43:51 -84.913432 24.2116 BFGS: 197 17:43:51 -84.798980 29.5878 BFGS: 198 17:43:51 -84.985827 16.3966 BFGS: 199 17:43:51 -85.001194 15.7081 BFGS: 200 17:43:51 -85.015850 19.8338 BFGS: 201 17:43:51 -85.040925 24.3234 BFGS: 202 17:43:52 -85.178744 38.3808 BFGS: 203 17:43:52 -81.842205 72.9813 BFGS: 204 17:43:52 -84.955509 38.7429 BFGS: 205 17:43:52 -80.609192 39.5728 BFGS: 206 17:43:52 -82.104397 37.1372 BFGS: 207 17:43:52 -80.925304 42.5779 BFGS: 208 17:43:52 -81.900235 55.6120 BFGS: 209 17:43:52 -84.762321 54.8940 BFGS: 210 17:43:52 -85.805367 43.9193 BFGS: 211 17:43:52 -86.133722 56.6056 BFGS: 212 17:43:52 -86.318346 44.8427 BFGS: 213 17:43:52 -86.529191 39.0348 BFGS: 214 17:43:52 -86.344931 63.0769 BFGS: 215 17:43:52 -86.906749 60.2595 BFGS: 216 17:43:52 -87.178774 60.0938 BFGS: 217 17:43:52 -86.173362 56.5787 BFGS: 218 17:43:52 -87.603361 58.7532 BFGS: 219 17:43:52 -87.737627 59.6068 BFGS: 220 17:43:52 -85.013593 53.4330 BFGS: 221 17:43:52 -87.804016 57.1338 BFGS: 222 17:43:52 -82.678860 33.7785 BFGS: 223 17:43:52 -85.693912 44.7385 BFGS: 224 17:43:52 -86.031146 54.2742 BFGS: 225 17:43:52 -84.047129 60.5763 BFGS: 226 17:43:52 -87.579590 57.1644 BFGS: 227 17:43:52 -81.005182 17.6906 BFGS: 228 17:43:53 -82.839571 26.7125 BFGS: 229 17:43:53 -86.416183 64.4251 BFGS: 230 17:43:53 -86.004555 43.0719 BFGS: 231 17:43:53 -87.690503 52.4355 BFGS: 232 17:43:53 -86.663474 55.2424 BFGS: 233 17:43:53 -88.308817 55.3613 BFGS: 234 17:43:53 -88.439404 55.3883 BFGS: 235 17:43:53 -88.560604 54.0124 BFGS: 236 17:43:53 -88.765451 49.9313 BFGS: 237 17:43:53 -89.070718 37.6320 BFGS: 238 17:43:53 -89.201949 34.2969 BFGS: 239 17:43:53 -89.461099 31.9351 BFGS: 240 17:43:53 -89.650919 28.2563 BFGS: 241 17:43:53 -89.824757 23.7988 BFGS: 242 17:43:53 -90.083517 19.2394 BFGS: 243 17:43:53 -90.119167 16.3564 BFGS: 244 17:43:53 -90.132410 21.6872 BFGS: 245 17:43:53 -90.139242 22.7081 BFGS: 246 17:43:53 -90.154937 25.6715 BFGS: 247 17:43:53 -90.170596 27.0816 BFGS: 248 17:43:53 -90.229747 30.3029 BFGS: 249 17:43:53 -90.345251 38.3023 BFGS: 250 17:43:53 -90.534230 46.0479 BFGS: 251 17:43:53 -90.767418 49.9025 BFGS: 252 17:43:53 -91.036573 47.7279 BFGS: 253 17:43:53 -91.296206 31.8890 BFGS: 254 17:43:53 -91.377106 9.0180 BFGS: 255 17:43:53 -91.396037 2.9940 BFGS: 256 17:43:53 -91.396801 1.0251 BFGS: 257 17:43:53 -91.396975 0.4490 BFGS: 258 17:43:53 -91.396998 0.3237 BFGS: 259 17:43:53 -91.397008 0.0972 BFGS: 260 17:43:53 -91.397009 0.0661 BFGS: 261 17:43:53 -91.397010 0.0221 BFGS: 262 17:43:53 -91.397010 0.0098 BFGS: 263 17:43:53 -91.397010 0.0031 BFGS: 264 17:43:54 -91.397010 0.0011 BFGS: 265 17:43:54 -91.397010 0.0003 BFGS: 266 17:43:54 -91.397010 0.0003 BFGS: 267 17:43:54 -91.397010 0.0005 BFGS: 268 17:43:54 -91.397010 0.0007 BFGS: 269 17:43:54 -91.397010 0.0009 BFGS: 270 17:43:54 -91.397010 0.0012 BFGS: 271 17:43:54 -91.397010 0.0001 BFGS: 272 17:43:54 -91.397010 0.0001 BFGS: 273 17:43:54 -91.397010 0.0001 BFGS: 274 17:43:54 -91.397010 0.0001 BFGS: 275 17:43:54 -91.397010 0.0001 BFGS: 276 17:43:54 -91.397010 0.0001 BFGS: 277 17:43:54 -91.397010 0.0001 BFGS: 278 17:43:54 -91.397010 0.0001 BFGS: 279 17:43:54 -91.397010 0.0001 BFGS: 280 17:43:54 -91.397010 0.0001 BFGS: 281 17:43:54 -91.397010 0.0001 BFGS: 282 17:43:54 -91.397010 0.0001 BFGS: 283 17:43:54 -91.397010 0.0001 BFGS: 284 17:43:54 -91.397010 0.0001 BFGS: 285 17:43:54 -91.397010 0.0001 BFGS: 286 17:43:54 -91.397010 0.0001 BFGS: 287 17:43:54 -91.397010 0.0001 BFGS: 288 17:43:54 -91.397010 0.0001 BFGS: 289 17:43:54 -91.397010 0.0001 BFGS: 290 17:43:54 -91.397010 0.0001 BFGS: 291 17:43:54 -91.397010 0.0001 BFGS: 292 17:43:54 -91.397010 0.0002 BFGS: 293 17:43:54 -91.397010 0.0002 BFGS: 294 17:43:54 -91.397010 0.0002 BFGS: 295 17:43:54 -91.397010 0.0002 BFGS: 296 17:43:54 -91.397010 0.0002 BFGS: 297 17:43:54 -91.397010 0.0002 BFGS: 298 17:43:55 -91.397010 0.0002 BFGS: 299 17:43:55 -91.397010 0.0002 BFGS: 300 17:43:55 -91.397010 0.0002 BFGS: 301 17:43:55 -91.397010 0.0002 BFGS: 302 17:43:55 -91.397010 0.0002 BFGS: 303 17:43:55 -91.397010 0.0003 BFGS: 304 17:43:55 -91.397010 0.0003 BFGS: 305 17:43:55 -91.397010 0.0003 BFGS: 306 17:43:55 -91.397010 0.0003 BFGS: 307 17:43:55 -91.397010 0.0003 BFGS: 308 17:43:55 -91.397010 0.0003 BFGS: 309 17:43:55 -91.397010 0.0003 BFGS: 310 17:43:55 -91.397010 0.0004 BFGS: 311 17:43:55 -91.397010 0.0004 BFGS: 312 17:43:55 -91.397010 0.0004 BFGS: 313 17:43:55 -91.397010 0.0004 BFGS: 314 17:43:55 -91.397010 0.0004 BFGS: 315 17:43:55 -91.397010 0.0004 BFGS: 316 17:43:55 -91.397010 0.0005 BFGS: 317 17:43:55 -91.397010 0.0005 BFGS: 318 17:43:55 -91.397010 0.0005 BFGS: 319 17:43:55 -91.397010 0.0005 BFGS: 320 17:43:55 -91.397010 0.0006 BFGS: 321 17:43:55 -91.397010 0.0006 BFGS: 322 17:43:55 -91.397010 0.0006 BFGS: 323 17:43:55 -91.397010 0.0006 BFGS: 324 17:43:55 -91.397010 0.0007 BFGS: 325 17:43:55 -91.397010 0.0007 BFGS: 326 17:43:55 -91.397010 0.0007 BFGS: 327 17:43:55 -91.397010 0.0008 BFGS: 328 17:43:55 -91.397010 0.0008 BFGS: 329 17:43:55 -91.397010 0.0008 BFGS: 330 17:43:55 -91.397010 0.0009 BFGS: 331 17:43:55 -91.397010 0.0009 BFGS: 332 17:43:55 -91.397010 0.0010 BFGS: 333 17:43:55 -91.397010 0.0010 BFGS: 334 17:43:55 -91.397010 0.0011 BFGS: 335 17:43:55 -91.397010 0.0011 BFGS: 336 17:43:55 -91.397010 0.0012 BFGS: 337 17:43:55 -91.397010 0.0012 BFGS: 338 17:43:56 -91.397010 0.0013 BFGS: 339 17:43:56 -91.397010 0.0014 BFGS: 340 17:43:56 -91.397010 0.0014 BFGS: 341 17:43:56 -91.397010 0.0015 BFGS: 342 17:43:56 -91.397010 0.0016 BFGS: 343 17:43:56 -91.397010 0.0016 BFGS: 344 17:43:56 -91.397010 0.0017 BFGS: 345 17:43:56 -91.397010 0.0018 BFGS: 346 17:43:56 -91.397010 0.0019 BFGS: 347 17:43:56 -91.397010 0.0020 BFGS: 348 17:43:56 -91.397010 0.0021 BFGS: 349 17:43:56 -91.397010 0.0022 BFGS: 350 17:43:56 -91.397010 0.0023 BFGS: 351 17:43:56 -91.397010 0.0024 BFGS: 352 17:43:56 -91.397010 0.0025 BFGS: 353 17:43:56 -91.397010 0.0026 BFGS: 354 17:43:56 -91.397010 0.0027 BFGS: 355 17:43:56 -91.397010 0.0028 BFGS: 356 17:43:56 -91.397010 0.0030 BFGS: 357 17:43:56 -91.397010 0.0031 BFGS: 358 17:43:56 -91.397010 0.0033 BFGS: 359 17:43:56 -91.397010 0.0034 BFGS: 360 17:43:56 -91.397010 0.0036 BFGS: 361 17:43:56 -91.397010 0.0038 BFGS: 362 17:43:56 -91.397010 0.0039 BFGS: 363 17:43:56 -91.397010 0.0041 BFGS: 364 17:43:56 -91.397010 0.0043 BFGS: 365 17:43:57 -91.397010 0.0045 BFGS: 366 17:43:57 -91.397010 0.0047 BFGS: 367 17:43:57 -91.397010 0.0050 BFGS: 368 17:43:57 -91.397010 0.0052 BFGS: 369 17:43:57 -91.397010 0.0054 BFGS: 370 17:43:57 -91.397010 0.0057 BFGS: 371 17:43:57 -91.397010 0.0003 BFGS: 372 17:43:57 -91.397010 0.0001 BFGS: 373 17:43:57 -91.397010 0.0000 BFGS: 374 17:43:57 -91.397010 0.0000 BFGS: 375 17:43:57 -91.397010 0.0000 BFGS: 376 17:43:57 -91.397010 0.0000 BFGS: 377 17:43:57 -91.397010 0.0000 BFGS: 378 17:43:57 -91.397010 0.0000 BFGS: 379 17:43:57 -91.397010 0.0000 BFGS: 380 17:43:57 -91.397010 0.0000 BFGS: 381 17:43:57 -91.397010 0.0000 BFGS: 382 17:43:57 -91.397010 0.0000 BFGS: 383 17:43:57 -91.397010 0.0000 BFGS: 384 17:43:57 -91.397010 0.0000 BFGS: 385 17:43:57 -91.397010 0.0000 BFGS: 386 17:43:57 -91.397010 0.0000 BFGS: 387 17:43:57 -91.397010 0.0000 BFGS: 388 17:43:57 -91.397010 0.0000 BFGS: 389 17:43:57 -91.397010 0.0000 Minimization converged after 389 steps. Maximum force component: 5.9037842899990756e-09 eV/Angstrom Maximum stress component: 1.8999366384707345e-11 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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.8448408 0.8448408 0.31355917] [0.1551592 0.1551592 0.31355917] [0.6551592 0.3448408 0.81355917] [0.3448408 0.6551592 0.81355917] [0.1551592 0.8448408 0.68644083] [0.8448408 0.1551592 0.68644083] [0.3448408 0.3448408 0.18644083] [0.6551592 0.6551592 0.18644083] [0.73099845 0.73099845 0.01560033] [0.26900155 0.26900155 0.01560033] [0.76900155 0.23099845 0.51560033] [0.23099845 0.76900155 0.51560033] [0.26900155 0.73099845 0.98439967] [0.73099845 0.26900155 0.98439967] [0.23099845 0.23099845 0.48439967] [0.76900155 0.76900155 0.48439967] [0.29851358 0.13112797 0.34207434] [0.70148642 0.86887203 0.34207434] [0.36887203 0.79851358 0.84207434] [0.63112797 0.20148642 0.84207434] [0.70148642 0.13112797 0.65792566] [0.29851358 0.86887203 0.65792566] [0.63112797 0.79851358 0.15792566] [0.36887203 0.20148642 0.15792566] [0.20148642 0.36887203 0.15792566] [0.79851358 0.63112797 0.15792566] [0.13112797 0.70148642 0.65792566] [0.86887203 0.29851358 0.65792566] [0.79851358 0.36887203 0.84207434] [0.20148642 0.63112797 0.84207434] [0.86887203 0.70148642 0.34207434] [0.13112797 0.29851358 0.34207434] [0.24036976 0.13691976 0.11178713] [0.75963024 0.86308024 0.11178713] [0.36308024 0.74036976 0.61178713] [0.63691976 0.25963024 0.61178713] [0.75963024 0.13691976 0.88821287] [0.24036976 0.86308024 0.88821287] [0.63691976 0.74036976 0.38821287] [0.36308024 0.25963024 0.38821287] [0.25963024 0.36308024 0.38821287] [0.74036976 0.63691976 0.38821287] [0.13691976 0.75963024 0.88821287] [0.86308024 0.24036976 0.88821287] [0.74036976 0.36308024 0.61178713] [0.25963024 0.63691976 0.61178713] [0.86308024 0.75963024 0.11178713] [0.13691976 0.24036976 0.11178713]] cellpar = Cell([[8.576712006382616, 2.8094597899205746e-34, -2.2692991685363818e-36], [1.4741730464403044e-34, 8.576712006382618, 2.558042766539477e-18], [3.51841687182622e-33, 1.4020061042938405e-18, 4.995295890581039]]) forces = [[-1.97657994e-09 -1.97657994e-09 -3.27454458e-09] [ 1.97657994e-09 1.97657994e-09 -3.27454458e-09] [ 1.97657994e-09 -1.97657994e-09 -3.27454458e-09] [-1.97657994e-09 1.97657994e-09 -3.27454458e-09] [ 1.97657994e-09 -1.97657994e-09 3.27454458e-09] [-1.97657994e-09 1.97657994e-09 3.27454458e-09] [-1.97657994e-09 -1.97657994e-09 3.27454458e-09] [ 1.97657994e-09 1.97657994e-09 3.27454458e-09] [ 3.52797779e-09 3.52797779e-09 -2.25022765e-09] [-3.52797779e-09 -3.52797779e-09 -2.25022765e-09] [-3.52797779e-09 3.52797779e-09 -2.25022765e-09] [ 3.52797779e-09 -3.52797779e-09 -2.25022765e-09] [-3.52797779e-09 3.52797779e-09 2.25022765e-09] [ 3.52797779e-09 -3.52797779e-09 2.25022765e-09] [ 3.52797779e-09 3.52797779e-09 2.25022765e-09] [-3.52797779e-09 -3.52797779e-09 2.25022765e-09] [-5.90378429e-09 -3.30258848e-09 -1.82647303e-09] [ 5.90378429e-09 3.30258848e-09 -1.82647303e-09] [ 3.30258848e-09 -5.90378429e-09 -1.82647303e-09] [-3.30258848e-09 5.90378429e-09 -1.82647303e-09] [ 5.90378429e-09 -3.30258848e-09 1.82647303e-09] [-5.90378429e-09 3.30258848e-09 1.82647303e-09] [-3.30258848e-09 -5.90378429e-09 1.82647303e-09] [ 3.30258848e-09 5.90378429e-09 1.82647303e-09] [ 5.90378429e-09 3.30258848e-09 1.82647303e-09] [-5.90378429e-09 -3.30258848e-09 1.82647303e-09] [-3.30258848e-09 5.90378429e-09 1.82647303e-09] [ 3.30258848e-09 -5.90378429e-09 1.82647303e-09] [-5.90378429e-09 3.30258848e-09 -1.82647303e-09] [ 5.90378429e-09 -3.30258848e-09 -1.82647303e-09] [ 3.30258848e-09 5.90378429e-09 -1.82647303e-09] [-3.30258848e-09 -5.90378429e-09 -1.82647303e-09] [-4.83442923e-09 -3.86901183e-10 -6.93547619e-10] [ 4.83442923e-09 3.86901183e-10 -6.93547619e-10] [ 3.86901183e-10 -4.83442923e-09 -6.93547619e-10] [-3.86901183e-10 4.83442923e-09 -6.93547619e-10] [ 4.83442923e-09 -3.86901183e-10 6.93547619e-10] [-4.83442923e-09 3.86901183e-10 6.93547619e-10] [-3.86901183e-10 -4.83442923e-09 6.93547619e-10] [ 3.86901183e-10 4.83442923e-09 6.93547619e-10] [ 4.83442923e-09 3.86901183e-10 6.93547619e-10] [-4.83442923e-09 -3.86901183e-10 6.93547619e-10] [-3.86901183e-10 4.83442923e-09 6.93547619e-10] [ 3.86901183e-10 -4.83442923e-09 6.93547619e-10] [-4.83442923e-09 3.86901183e-10 -6.93547619e-10] [ 4.83442923e-09 -3.86901183e-10 -6.93547619e-10] [ 3.86901183e-10 4.83442923e-09 -6.93547619e-10] [-3.86901183e-10 -4.83442923e-09 -6.93547619e-10]] stress = [ 1.08337297e-11 1.08337297e-11 -1.89993664e-11 8.99277857e-28 -1.21701732e-44 1.16826869e-60] energy per atom = -1.9041043657786665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0