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 09:57:26 -37.772076 1.452233 BFGS: 1 09:57:26 -38.957055 11.871804 BFGS: 2 09:57:26 -40.091636 5.632908 BFGS: 3 09:57:26 -41.670828 3.189253 BFGS: 4 09:57:26 -43.483635 1.718754 BFGS: 5 09:57:26 -46.180502 1.806678 BFGS: 6 09:57:26 -49.617080 1.939864 BFGS: 7 09:57:26 -53.304569 1.898047 BFGS: 8 09:57:26 -57.153387 2.026516 BFGS: 9 09:57:27 -61.286129 2.162178 BFGS: 10 09:57:27 -65.721735 2.283808 BFGS: 11 09:57:27 -69.373788 2.394259 BFGS: 12 09:57:27 -71.035094 1.913124 BFGS: 13 09:57:27 -71.811489 1.418518 BFGS: 14 09:57:27 -72.007220 3.304344 BFGS: 15 09:57:27 -72.740979 2.295248 BFGS: 16 09:57:27 -72.944354 1.285415 BFGS: 17 09:57:27 -73.430375 1.050558 BFGS: 18 09:57:27 -73.827712 0.859360 BFGS: 19 09:57:27 -74.270332 0.953887 BFGS: 20 09:57:27 -74.598268 0.907373 BFGS: 21 09:57:27 -75.388295 22.236768 BFGS: 22 09:57:27 -74.383788 9.575113 BFGS: 23 09:57:27 -75.101374 8.687522 BFGS: 24 09:57:27 -74.013631 3.660772 BFGS: 25 09:57:27 -74.566630 1.141936 BFGS: 26 09:57:27 -74.816270 1.000311 BFGS: 27 09:57:27 -75.068024 1.043089 BFGS: 28 09:57:27 -75.209885 0.972042 BFGS: 29 09:57:27 -75.603725 4.368576 BFGS: 30 09:57:27 -74.559002 4.428739 BFGS: 31 09:57:27 -75.019885 2.286224 BFGS: 32 09:57:27 -75.388951 2.164008 BFGS: 33 09:57:27 -75.306354 1.829964 BFGS: 34 09:57:28 -75.849199 1.524704 BFGS: 35 09:57:28 -76.122243 6.893402 BFGS: 36 09:57:28 -76.198296 7.456944 BFGS: 37 09:57:28 -75.949858 1.210026 BFGS: 38 09:57:28 -76.077994 1.649766 BFGS: 39 09:57:28 -76.789426 17.891853 BFGS: 40 09:57:28 -76.737515 14.485461 BFGS: 41 09:57:28 -74.950683 21.014563 BFGS: 42 09:57:28 -72.373377 2.448232 BFGS: 43 09:57:28 -73.330907 13.257102 BFGS: 44 09:57:28 -73.255800 2.702675 BFGS: 45 09:57:28 -73.924092 2.133124 BFGS: 46 09:57:28 -75.749333 1.777327 BFGS: 47 09:57:29 -75.967876 2.556268 BFGS: 48 09:57:29 -77.178275 14.234707 BFGS: 49 09:57:29 -77.146748 24.092200 BFGS: 50 09:57:29 -74.599596 3.831898 BFGS: 51 09:57:29 -75.796942 1.848792 BFGS: 52 09:57:29 -77.777875 17.361122 BFGS: 53 09:57:29 -76.788150 7.439960 BFGS: 54 09:57:29 -76.740659 9.555774 BFGS: 55 09:57:29 -78.736076 41.005804 BFGS: 56 09:57:29 -77.814422 31.057674 BFGS: 57 09:57:29 -76.347464 17.096932 BFGS: 58 09:57:29 -72.467426 5.987698 BFGS: 59 09:57:29 -74.427443 19.452852 BFGS: 60 09:57:29 -74.256913 6.302179 BFGS: 61 09:57:29 -74.834891 9.919900 BFGS: 62 09:57:29 -70.362604 11.317770 BFGS: 63 09:57:29 -76.355418 10.134648 BFGS: 64 09:57:29 -76.171528 19.812844 BFGS: 65 09:57:29 -78.053600 32.126545 BFGS: 66 09:57:29 -75.513964 11.521109 BFGS: 67 09:57:29 -75.553371 6.184823 BFGS: 68 09:57:30 -76.044279 4.072564 BFGS: 69 09:57:30 -76.540661 8.435064 BFGS: 70 09:57:30 -77.164961 15.858349 BFGS: 71 09:57:30 -76.855389 11.915051 BFGS: 72 09:57:30 -77.358698 21.717042 BFGS: 73 09:57:30 -76.733257 3.991482 BFGS: 74 09:57:30 -76.907973 6.283198 BFGS: 75 09:57:30 -78.415507 28.499113 BFGS: 76 09:57:30 -76.891220 6.900620 BFGS: 77 09:57:30 -78.416660 26.112926 BFGS: 78 09:57:30 -78.103615 27.383728 BFGS: 79 09:57:30 -76.772941 2.254801 BFGS: 80 09:57:30 -76.925434 4.452145 BFGS: 81 09:57:30 -77.852735 10.376850 BFGS: 82 09:57:30 -77.461984 13.904348 BFGS: 83 09:57:31 -78.266926 22.249243 BFGS: 84 09:57:31 -77.768602 19.440601 BFGS: 85 09:57:31 -77.937925 24.696770 BFGS: 86 09:57:31 -77.845839 21.338989 BFGS: 87 09:57:31 -77.571297 16.699390 BFGS: 88 09:57:31 -76.194011 23.268305 BFGS: 89 09:57:31 -76.766038 8.200526 BFGS: 90 09:57:31 -78.332366 18.366626 BFGS: 91 09:57:31 -77.942486 41.264467 BFGS: 92 09:57:31 -79.459321 14.998118 BFGS: 93 09:57:32 -79.826308 25.547936 BFGS: 94 09:57:32 -77.783840 26.248074 BFGS: 95 09:57:32 -69.449293 43.778393 BFGS: 96 09:57:32 -75.643827 29.459473 BFGS: 97 09:57:32 -77.794588 27.215147 BFGS: 98 09:57:32 -78.971952 27.136700 BFGS: 99 09:57:32 -76.986869 28.103425 BFGS: 100 09:57:32 -78.903798 13.302834 BFGS: 101 09:57:32 -78.713538 26.697409 BFGS: 102 09:57:32 -79.783649 32.555613 BFGS: 103 09:57:32 -81.445291 21.741589 BFGS: 104 09:57:33 -81.603015 35.269701 BFGS: 105 09:57:33 -81.702046 27.663179 BFGS: 106 09:57:33 -82.309605 20.457247 BFGS: 107 09:57:33 -81.804301 30.764406 BFGS: 108 09:57:33 -82.733883 33.117216 BFGS: 109 09:57:33 -78.500616 21.761662 BFGS: 110 09:57:33 -79.197733 19.458760 BFGS: 111 09:57:33 -77.960916 18.617259 BFGS: 112 09:57:33 -81.211523 44.533753 BFGS: 113 09:57:33 -80.827296 31.724679 BFGS: 114 09:57:33 -81.940152 30.956492 BFGS: 115 09:57:33 -79.081771 27.467801 BFGS: 116 09:57:33 -79.399609 17.510911 BFGS: 117 09:57:33 -78.752124 19.903304 BFGS: 118 09:57:33 -79.669856 9.970730 BFGS: 119 09:57:33 -80.862476 41.338468 BFGS: 120 09:57:33 -79.499338 22.543253 BFGS: 121 09:57:33 -80.052372 33.654228 BFGS: 122 09:57:33 -80.646507 28.238093 BFGS: 123 09:57:33 -81.883079 25.379093 BFGS: 124 09:57:33 -79.547563 22.540977 BFGS: 125 09:57:33 -79.698190 25.045058 BFGS: 126 09:57:33 -79.956660 12.911738 BFGS: 127 09:57:33 -79.903944 26.422551 BFGS: 128 09:57:33 -80.896626 39.013690 BFGS: 129 09:57:33 -81.375903 30.141305 BFGS: 130 09:57:33 -80.829048 39.301072 BFGS: 131 09:57:34 -82.094023 27.182246 BFGS: 132 09:57:34 -82.257895 22.164551 BFGS: 133 09:57:34 -82.512945 13.954733 BFGS: 134 09:57:34 -82.577549 15.686085 BFGS: 135 09:57:34 -82.658761 9.077438 BFGS: 136 09:57:34 -82.654113 24.364018 BFGS: 137 09:57:34 -82.908703 15.319209 BFGS: 138 09:57:34 -82.612571 24.037907 BFGS: 139 09:57:34 -82.937962 18.220074 BFGS: 140 09:57:34 -82.524583 16.530244 BFGS: 141 09:57:34 -82.847114 21.139164 BFGS: 142 09:57:34 -82.379099 29.866898 BFGS: 143 09:57:34 -82.855118 23.448097 BFGS: 144 09:57:34 -81.525588 24.580599 BFGS: 145 09:57:34 -82.284752 36.125047 BFGS: 146 09:57:34 -82.026127 29.113923 BFGS: 147 09:57:34 -82.878435 22.056905 BFGS: 148 09:57:34 -82.941164 15.286355 BFGS: 149 09:57:34 -83.012670 8.504532 BFGS: 150 09:57:34 -83.037679 7.469008 BFGS: 151 09:57:34 -83.064377 6.998406 BFGS: 152 09:57:34 -83.084089 6.304805 BFGS: 153 09:57:34 -83.112628 5.761408 BFGS: 154 09:57:34 -83.120919 4.489230 BFGS: 155 09:57:34 -83.130310 4.145525 BFGS: 156 09:57:34 -83.132808 4.195061 BFGS: 157 09:57:34 -83.136580 3.611448 BFGS: 158 09:57:34 -83.147463 5.668484 BFGS: 159 09:57:34 -83.165982 7.679921 BFGS: 160 09:57:34 -83.185936 8.583114 BFGS: 161 09:57:34 -83.207568 8.861433 BFGS: 162 09:57:34 -83.230113 8.915746 BFGS: 163 09:57:34 -83.252657 8.582508 BFGS: 164 09:57:34 -83.274172 7.823443 BFGS: 165 09:57:35 -83.293531 6.663295 BFGS: 166 09:57:35 -83.309531 5.114760 BFGS: 167 09:57:35 -83.320900 3.174350 BFGS: 168 09:57:35 -83.326167 0.993693 BFGS: 169 09:57:35 -83.326416 0.606065 BFGS: 170 09:57:35 -83.326525 0.639464 BFGS: 171 09:57:35 -83.326731 0.944980 BFGS: 172 09:57:35 -83.326967 1.132602 BFGS: 173 09:57:35 -83.327919 1.758155 BFGS: 174 09:57:35 -83.329668 2.429808 BFGS: 175 09:57:35 -83.333413 3.300720 BFGS: 176 09:57:35 -83.338176 4.021411 BFGS: 177 09:57:35 -83.343823 4.658728 BFGS: 178 09:57:35 -83.350123 5.256737 BFGS: 179 09:57:35 -83.356835 5.851329 BFGS: 180 09:57:35 -83.363376 6.552841 BFGS: 181 09:57:35 -83.369763 7.324192 BFGS: 182 09:57:35 -83.376063 8.164734 BFGS: 183 09:57:35 -83.382439 9.082230 BFGS: 184 09:57:35 -83.389154 10.090529 BFGS: 185 09:57:35 -83.396569 11.200602 BFGS: 186 09:57:35 -83.405172 12.412456 BFGS: 187 09:57:36 -83.415687 13.713581 BFGS: 188 09:57:36 -83.429298 15.086408 BFGS: 189 09:57:36 -83.448033 16.520723 BFGS: 190 09:57:36 -83.475578 18.027256 BFGS: 191 09:57:36 -83.519550 19.649173 BFGS: 192 09:57:36 -83.600607 21.476279 BFGS: 193 09:57:36 -83.818445 24.032255 BFGS: 194 09:57:36 -84.517161 53.655794 BFGS: 195 09:57:36 -84.282718 30.352119 BFGS: 196 09:57:36 -84.913432 24.211582 BFGS: 197 09:57:36 -84.798980 29.587787 BFGS: 198 09:57:36 -84.985827 16.396581 BFGS: 199 09:57:36 -85.001194 15.708146 BFGS: 200 09:57:36 -85.015850 19.833784 BFGS: 201 09:57:36 -85.040925 24.323410 BFGS: 202 09:57:36 -85.178744 38.380778 BFGS: 203 09:57:36 -81.842205 72.981314 BFGS: 204 09:57:36 -84.955509 38.742895 BFGS: 205 09:57:36 -80.609192 39.572808 BFGS: 206 09:57:36 -82.104397 37.137229 BFGS: 207 09:57:36 -80.925304 42.577924 BFGS: 208 09:57:36 -81.900235 55.611993 BFGS: 209 09:57:37 -84.762321 54.894004 BFGS: 210 09:57:37 -85.805367 43.919302 BFGS: 211 09:57:37 -86.133722 56.605568 BFGS: 212 09:57:37 -86.318346 44.842715 BFGS: 213 09:57:37 -86.529191 39.034821 BFGS: 214 09:57:37 -86.344931 63.076946 BFGS: 215 09:57:37 -86.906749 60.259547 BFGS: 216 09:57:37 -87.178774 60.093802 BFGS: 217 09:57:37 -86.173362 56.578747 BFGS: 218 09:57:37 -87.603361 58.753217 BFGS: 219 09:57:37 -87.737627 59.606793 BFGS: 220 09:57:37 -85.013593 53.433041 BFGS: 221 09:57:37 -87.804016 57.133848 BFGS: 222 09:57:38 -82.678860 33.778513 BFGS: 223 09:57:38 -85.693912 44.738457 BFGS: 224 09:57:38 -86.031146 54.274233 BFGS: 225 09:57:38 -84.047129 60.576309 BFGS: 226 09:57:38 -87.579590 57.164392 BFGS: 227 09:57:38 -81.005182 17.690618 BFGS: 228 09:57:38 -82.839571 26.712517 BFGS: 229 09:57:38 -86.416183 64.425085 BFGS: 230 09:57:38 -86.004555 43.071869 BFGS: 231 09:57:38 -87.690503 52.435519 BFGS: 232 09:57:38 -86.663474 55.242352 BFGS: 233 09:57:38 -88.308817 55.361307 BFGS: 234 09:57:39 -88.439404 55.388278 BFGS: 235 09:57:39 -88.560604 54.012418 BFGS: 236 09:57:39 -88.765451 49.931253 BFGS: 237 09:57:39 -89.070718 37.631992 BFGS: 238 09:57:39 -89.201949 34.296904 BFGS: 239 09:57:39 -89.461099 31.935079 BFGS: 240 09:57:39 -89.650919 28.256294 BFGS: 241 09:57:39 -89.824757 23.798780 BFGS: 242 09:57:39 -90.083517 19.239380 BFGS: 243 09:57:39 -90.119167 16.356351 BFGS: 244 09:57:39 -90.132410 21.687153 BFGS: 245 09:57:39 -90.139242 22.708076 BFGS: 246 09:57:39 -90.154937 25.671515 BFGS: 247 09:57:39 -90.170596 27.081637 BFGS: 248 09:57:39 -90.229747 30.302937 BFGS: 249 09:57:39 -90.345251 38.302328 BFGS: 250 09:57:39 -90.534230 46.047861 BFGS: 251 09:57:39 -90.767418 49.902467 BFGS: 252 09:57:39 -91.036573 47.727875 BFGS: 253 09:57:39 -91.296206 31.888974 BFGS: 254 09:57:39 -91.377106 9.017965 BFGS: 255 09:57:39 -91.396037 2.994003 BFGS: 256 09:57:39 -91.396801 1.025061 BFGS: 257 09:57:39 -91.396975 0.448959 BFGS: 258 09:57:39 -91.396998 0.323683 BFGS: 259 09:57:39 -91.397008 0.097191 BFGS: 260 09:57:40 -91.397009 0.066067 BFGS: 261 09:57:40 -91.397010 0.022137 BFGS: 262 09:57:40 -91.397010 0.009776 BFGS: 263 09:57:40 -91.397010 0.003071 BFGS: 264 09:57:40 -91.397010 0.001078 BFGS: 265 09:57:40 -91.397010 0.000339 BFGS: 266 09:57:40 -91.397010 0.000342 BFGS: 267 09:57:40 -91.397010 0.000485 BFGS: 268 09:57:40 -91.397010 0.000659 BFGS: 269 09:57:40 -91.397010 0.000880 BFGS: 270 09:57:40 -91.397010 0.001165 BFGS: 271 09:57:40 -91.397010 0.000062 BFGS: 272 09:57:40 -91.397010 0.000062 BFGS: 273 09:57:40 -91.397010 0.000063 BFGS: 274 09:57:40 -91.397010 0.000066 BFGS: 275 09:57:40 -91.397010 0.000069 BFGS: 276 09:57:40 -91.397010 0.000072 BFGS: 277 09:57:40 -91.397010 0.000076 BFGS: 278 09:57:40 -91.397010 0.000080 BFGS: 279 09:57:40 -91.397010 0.000083 BFGS: 280 09:57:40 -91.397010 0.000087 BFGS: 281 09:57:40 -91.397010 0.000091 BFGS: 282 09:57:40 -91.397010 0.000096 BFGS: 283 09:57:40 -91.397010 0.000100 BFGS: 284 09:57:40 -91.397010 0.000105 BFGS: 285 09:57:40 -91.397010 0.000110 BFGS: 286 09:57:40 -91.397010 0.000115 BFGS: 287 09:57:40 -91.397010 0.000121 BFGS: 288 09:57:40 -91.397010 0.000127 BFGS: 289 09:57:41 -91.397010 0.000133 BFGS: 290 09:57:41 -91.397010 0.000139 BFGS: 291 09:57:41 -91.397010 0.000145 BFGS: 292 09:57:41 -91.397010 0.000152 BFGS: 293 09:57:41 -91.397010 0.000160 BFGS: 294 09:57:41 -91.397010 0.000167 BFGS: 295 09:57:41 -91.397010 0.000175 BFGS: 296 09:57:41 -91.397010 0.000183 BFGS: 297 09:57:41 -91.397010 0.000192 BFGS: 298 09:57:41 -91.397010 0.000201 BFGS: 299 09:57:41 -91.397010 0.000211 BFGS: 300 09:57:41 -91.397010 0.000221 BFGS: 301 09:57:41 -91.397010 0.000231 BFGS: 302 09:57:41 -91.397010 0.000242 BFGS: 303 09:57:42 -91.397010 0.000254 BFGS: 304 09:57:42 -91.397010 0.000266 BFGS: 305 09:57:42 -91.397010 0.000279 BFGS: 306 09:57:42 -91.397010 0.000292 BFGS: 307 09:57:42 -91.397010 0.000306 BFGS: 308 09:57:42 -91.397010 0.000320 BFGS: 309 09:57:42 -91.397010 0.000336 BFGS: 310 09:57:42 -91.397010 0.000351 BFGS: 311 09:57:42 -91.397010 0.000368 BFGS: 312 09:57:42 -91.397010 0.000386 BFGS: 313 09:57:42 -91.397010 0.000404 BFGS: 314 09:57:42 -91.397010 0.000423 BFGS: 315 09:57:42 -91.397010 0.000443 BFGS: 316 09:57:42 -91.397010 0.000464 BFGS: 317 09:57:42 -91.397010 0.000486 BFGS: 318 09:57:42 -91.397010 0.000510 BFGS: 319 09:57:42 -91.397010 0.000534 BFGS: 320 09:57:42 -91.397010 0.000559 BFGS: 321 09:57:42 -91.397010 0.000586 BFGS: 322 09:57:42 -91.397010 0.000614 BFGS: 323 09:57:42 -91.397010 0.000643 BFGS: 324 09:57:42 -91.397010 0.000673 BFGS: 325 09:57:42 -91.397010 0.000705 BFGS: 326 09:57:42 -91.397010 0.000739 BFGS: 327 09:57:42 -91.397010 0.000774 BFGS: 328 09:57:43 -91.397010 0.000811 BFGS: 329 09:57:43 -91.397010 0.000849 BFGS: 330 09:57:43 -91.397010 0.000890 BFGS: 331 09:57:43 -91.397010 0.000932 BFGS: 332 09:57:43 -91.397010 0.000976 BFGS: 333 09:57:43 -91.397010 0.001023 BFGS: 334 09:57:43 -91.397010 0.001071 BFGS: 335 09:57:43 -91.397010 0.001122 BFGS: 336 09:57:43 -91.397010 0.001176 BFGS: 337 09:57:43 -91.397010 0.001231 BFGS: 338 09:57:43 -91.397010 0.001290 BFGS: 339 09:57:43 -91.397010 0.001351 BFGS: 340 09:57:43 -91.397010 0.001416 BFGS: 341 09:57:43 -91.397010 0.001483 BFGS: 342 09:57:43 -91.397010 0.001553 BFGS: 343 09:57:43 -91.397010 0.001627 BFGS: 344 09:57:43 -91.397010 0.001705 BFGS: 345 09:57:43 -91.397010 0.001786 BFGS: 346 09:57:43 -91.397010 0.001870 BFGS: 347 09:57:43 -91.397010 0.001959 BFGS: 348 09:57:43 -91.397010 0.002052 BFGS: 349 09:57:43 -91.397010 0.002150 BFGS: 350 09:57:43 -91.397010 0.002252 BFGS: 351 09:57:43 -91.397010 0.002359 BFGS: 352 09:57:44 -91.397010 0.002471 BFGS: 353 09:57:44 -91.397010 0.002589 BFGS: 354 09:57:44 -91.397010 0.002712 BFGS: 355 09:57:44 -91.397010 0.002841 BFGS: 356 09:57:44 -91.397010 0.002976 BFGS: 357 09:57:44 -91.397010 0.003117 BFGS: 358 09:57:44 -91.397010 0.003266 BFGS: 359 09:57:44 -91.397010 0.003421 BFGS: 360 09:57:44 -91.397010 0.003583 BFGS: 361 09:57:44 -91.397010 0.003754 BFGS: 362 09:57:44 -91.397010 0.003932 BFGS: 363 09:57:44 -91.397010 0.004119 BFGS: 364 09:57:44 -91.397010 0.004315 BFGS: 365 09:57:44 -91.397010 0.004520 BFGS: 366 09:57:44 -91.397010 0.004735 BFGS: 367 09:57:44 -91.397010 0.004960 BFGS: 368 09:57:44 -91.397010 0.005196 BFGS: 369 09:57:45 -91.397010 0.005443 BFGS: 370 09:57:45 -91.397010 0.005701 BFGS: 371 09:57:45 -91.397010 0.000337 BFGS: 372 09:57:45 -91.397010 0.000097 BFGS: 373 09:57:45 -91.397010 0.000024 BFGS: 374 09:57:45 -91.397010 0.000013 BFGS: 375 09:57:45 -91.397010 0.000008 BFGS: 376 09:57:45 -91.397010 0.000005 BFGS: 377 09:57:45 -91.397010 0.000003 BFGS: 378 09:57:45 -91.397010 0.000002 BFGS: 379 09:57:45 -91.397010 0.000001 BFGS: 380 09:57:45 -91.397010 0.000001 BFGS: 381 09:57:45 -91.397010 0.000000 BFGS: 382 09:57:45 -91.397010 0.000000 BFGS: 383 09:57:45 -91.397010 0.000000 BFGS: 384 09:57:45 -91.397010 0.000000 BFGS: 385 09:57:45 -91.397010 0.000000 BFGS: 386 09:57:45 -91.397010 0.000000 BFGS: 387 09:57:45 -91.397010 0.000000 BFGS: 388 09:57:45 -91.397010 0.000000 BFGS: 389 09:57:45 -91.397010 0.000000 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