element(s): ['B', 'N'] AFLOW prototype label: AB_mC16_9_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', '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: ['3.2838', '2.8721603', '1.8649431', '136.8992', '0.49953374', '0.68410777', '0.99985522', '0.86300444', '0.55621542', '0.491823', '0.42266774', '0.5537845', '0.84067158', '0.76743865', '0.68400723', '0.32132022'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'N', 'N'] representative atom coordinates = [[0.99953374 0.18410777 0.99985522] [0.36300444 0.05621542 0.491823 ] [0.92266774 0.0537845 0.84067158] [0.26743865 0.18400723 0.32132022]] spacegroup = 9 cell = [[3.2838, 0, 0], [0, 9.4316, 0], [-4.471528372056, 0, 4.1844993521206]] ========================================= Step Time Energy fmax BFGS: 0 16:08:05 -119.402949 1.4783 BFGS: 1 16:08:05 -119.511002 0.8037 BFGS: 2 16:08:05 -119.555777 0.5846 BFGS: 3 16:08:05 -119.590520 0.5146 BFGS: 4 16:08:05 -119.608810 0.4504 BFGS: 5 16:08:05 -119.642395 0.3214 BFGS: 6 16:08:05 -119.667008 0.2621 BFGS: 7 16:08:05 -119.681620 0.1843 BFGS: 8 16:08:05 -119.689022 0.1386 BFGS: 9 16:08:05 -119.692002 0.1029 BFGS: 10 16:08:05 -119.693381 0.1031 BFGS: 11 16:08:05 -119.694187 0.1021 BFGS: 12 16:08:05 -119.694847 0.1022 BFGS: 13 16:08:05 -119.695631 0.1012 BFGS: 14 16:08:05 -119.696720 0.0999 BFGS: 15 16:08:06 -119.698473 0.0970 BFGS: 16 16:08:06 -119.701568 0.1196 BFGS: 17 16:08:06 -119.704948 0.1307 BFGS: 18 16:08:06 -119.708578 0.1418 BFGS: 19 16:08:06 -119.712263 0.1446 BFGS: 20 16:08:06 -119.715811 0.1410 BFGS: 21 16:08:06 -119.719098 0.1327 BFGS: 22 16:08:06 -119.722078 0.1210 BFGS: 23 16:08:06 -119.724774 0.1292 BFGS: 24 16:08:06 -119.727259 0.1424 BFGS: 25 16:08:06 -119.729623 0.1549 BFGS: 26 16:08:06 -119.731956 0.1665 BFGS: 27 16:08:06 -119.734327 0.1770 BFGS: 28 16:08:06 -119.736782 0.1865 BFGS: 29 16:08:06 -119.739347 0.1948 BFGS: 30 16:08:06 -119.742028 0.2020 BFGS: 31 16:08:06 -119.744822 0.2080 BFGS: 32 16:08:06 -119.747718 0.2131 BFGS: 33 16:08:06 -119.750704 0.2172 BFGS: 34 16:08:06 -119.753762 0.2204 BFGS: 35 16:08:06 -119.756877 0.2228 BFGS: 36 16:08:06 -119.760034 0.2245 BFGS: 37 16:08:06 -119.763221 0.2256 BFGS: 38 16:08:06 -119.766427 0.2261 BFGS: 39 16:08:06 -119.769641 0.2261 BFGS: 40 16:08:06 -119.772857 0.2257 BFGS: 41 16:08:06 -119.776070 0.2250 BFGS: 42 16:08:06 -119.779274 0.2239 BFGS: 43 16:08:06 -119.782468 0.2226 BFGS: 44 16:08:06 -119.785649 0.2222 BFGS: 45 16:08:06 -119.788817 0.2219 BFGS: 46 16:08:06 -119.791969 0.2214 BFGS: 47 16:08:06 -119.795107 0.2208 BFGS: 48 16:08:06 -119.798229 0.2200 BFGS: 49 16:08:06 -119.801336 0.2191 BFGS: 50 16:08:06 -119.804428 0.2181 BFGS: 51 16:08:06 -119.807505 0.2169 BFGS: 52 16:08:06 -119.810567 0.2157 BFGS: 53 16:08:06 -119.813614 0.2144 BFGS: 54 16:08:06 -119.816646 0.2130 BFGS: 55 16:08:06 -119.819663 0.2116 BFGS: 56 16:08:06 -119.822665 0.2101 BFGS: 57 16:08:06 -119.825652 0.2086 BFGS: 58 16:08:06 -119.828624 0.2070 BFGS: 59 16:08:06 -119.831580 0.2055 BFGS: 60 16:08:06 -119.834520 0.2039 BFGS: 61 16:08:06 -119.837444 0.2022 BFGS: 62 16:08:06 -119.840351 0.2006 BFGS: 63 16:08:06 -119.843241 0.1989 BFGS: 64 16:08:06 -119.846114 0.1973 BFGS: 65 16:08:06 -119.848969 0.1956 BFGS: 66 16:08:06 -119.851805 0.1940 BFGS: 67 16:08:06 -119.854623 0.1923 BFGS: 68 16:08:06 -119.857421 0.1906 BFGS: 69 16:08:06 -119.860199 0.1890 BFGS: 70 16:08:06 -119.862957 0.1874 BFGS: 71 16:08:06 -119.865695 0.1858 BFGS: 72 16:08:06 -119.868411 0.1842 BFGS: 73 16:08:06 -119.871106 0.1826 BFGS: 74 16:08:06 -119.873779 0.1811 BFGS: 75 16:08:06 -119.876430 0.1795 BFGS: 76 16:08:06 -119.879058 0.1780 BFGS: 77 16:08:06 -119.881663 0.1766 BFGS: 78 16:08:06 -119.884245 0.1751 BFGS: 79 16:08:06 -119.886803 0.1737 BFGS: 80 16:08:06 -119.889337 0.1723 BFGS: 81 16:08:06 -119.891847 0.1710 BFGS: 82 16:08:06 -119.894332 0.1697 BFGS: 83 16:08:06 -119.896792 0.1684 BFGS: 84 16:08:06 -119.899228 0.1672 BFGS: 85 16:08:06 -119.901639 0.1660 BFGS: 86 16:08:06 -119.904025 0.1649 BFGS: 87 16:08:06 -119.906385 0.1638 BFGS: 88 16:08:06 -119.908720 0.1627 BFGS: 89 16:08:06 -119.911029 0.1617 BFGS: 90 16:08:06 -119.913313 0.1607 BFGS: 91 16:08:06 -119.915572 0.1597 BFGS: 92 16:08:06 -119.917805 0.1588 BFGS: 93 16:08:06 -119.920013 0.1580 BFGS: 94 16:08:06 -119.922195 0.1572 BFGS: 95 16:08:06 -119.924351 0.1564 BFGS: 96 16:08:06 -119.926483 0.1557 BFGS: 97 16:08:06 -119.928589 0.1550 BFGS: 98 16:08:06 -119.930670 0.1543 BFGS: 99 16:08:06 -119.932727 0.1537 BFGS: 100 16:08:06 -119.934758 0.1532 BFGS: 101 16:08:06 -119.936765 0.1526 BFGS: 102 16:08:06 -119.938747 0.1522 BFGS: 103 16:08:06 -119.940705 0.1517 BFGS: 104 16:08:06 -119.942639 0.1513 BFGS: 105 16:08:06 -119.944550 0.1509 BFGS: 106 16:08:06 -119.946436 0.1506 BFGS: 107 16:08:06 -119.948300 0.1503 BFGS: 108 16:08:06 -119.950140 0.1500 BFGS: 109 16:08:06 -119.951957 0.1498 BFGS: 110 16:08:06 -119.953752 0.1496 BFGS: 111 16:08:06 -119.955525 0.1494 BFGS: 112 16:08:06 -119.957275 0.1493 BFGS: 113 16:08:06 -119.959004 0.1492 BFGS: 114 16:08:06 -119.960712 0.1491 BFGS: 115 16:08:06 -119.962398 0.1490 BFGS: 116 16:08:06 -119.964063 0.1490 BFGS: 117 16:08:06 -119.965708 0.1490 BFGS: 118 16:08:06 -119.967333 0.1490 BFGS: 119 16:08:06 -119.968938 0.1490 BFGS: 120 16:08:06 -119.970524 0.1491 BFGS: 121 16:08:06 -119.972090 0.1491 BFGS: 122 16:08:06 -119.973638 0.1492 BFGS: 123 16:08:06 -119.975166 0.1493 BFGS: 124 16:08:06 -119.976677 0.1494 BFGS: 125 16:08:06 -119.978170 0.1495 BFGS: 126 16:08:06 -119.979645 0.1497 BFGS: 127 16:08:06 -119.981103 0.1498 BFGS: 128 16:08:06 -119.984577 0.2855 BFGS: 129 16:08:06 -120.018091 0.9815 BFGS: 130 16:08:06 -120.086863 1.7076 BFGS: 131 16:08:06 -120.191874 2.4236 BFGS: 132 16:08:06 -120.331768 3.1085 BFGS: 133 16:08:06 -120.504579 3.7394 BFGS: 134 16:08:06 -120.707106 4.2964 BFGS: 135 16:08:06 -120.935216 4.7617 BFGS: 136 16:08:06 -121.183923 5.1183 BFGS: 137 16:08:06 -121.447452 5.3547 BFGS: 138 16:08:06 -120.747991 57.1405 BFGS: 139 16:08:06 -121.475613 5.3918 BFGS: 140 16:08:06 -121.497912 5.4023 BFGS: 141 16:08:06 -121.134879 41.9261 BFGS: 142 16:08:06 -121.521777 5.4155 BFGS: 143 16:08:06 -121.542298 5.4250 BFGS: 144 16:08:06 -121.249908 36.3743 BFGS: 145 16:08:06 -121.561927 5.4330 BFGS: 146 16:08:06 -121.571260 0.1291 BFGS: 147 16:08:06 -121.571855 0.4670 BFGS: 148 16:08:06 -121.576033 2.0287 BFGS: 149 16:08:06 -121.580441 2.3469 BFGS: 150 16:08:06 -121.584760 1.2926 BFGS: 151 16:08:06 -121.587193 0.1822 BFGS: 152 16:08:06 -121.588904 0.8809 BFGS: 153 16:08:06 -121.590491 0.9632 BFGS: 154 16:08:06 -121.591228 0.6430 BFGS: 155 16:08:06 -121.592619 0.0795 BFGS: 156 16:08:06 -121.594365 0.6768 BFGS: 157 16:08:06 -121.596824 0.9517 BFGS: 158 16:08:06 -121.599252 1.0161 BFGS: 159 16:08:06 -121.601009 1.0189 BFGS: 160 16:08:06 -121.601755 0.7906 BFGS: 161 16:08:06 -121.602445 0.4557 BFGS: 162 16:08:06 -121.602595 0.1781 BFGS: 163 16:08:06 -121.602632 0.0531 BFGS: 164 16:08:06 -121.602654 0.0134 BFGS: 165 16:08:06 -121.602662 0.0435 BFGS: 166 16:08:06 -121.602668 0.0476 BFGS: 167 16:08:06 -121.602673 0.0315 BFGS: 168 16:08:06 -121.602676 0.0103 BFGS: 169 16:08:06 -121.602676 0.0010 BFGS: 170 16:08:06 -121.602676 0.0003 BFGS: 171 16:08:06 -121.602676 0.0003 BFGS: 172 16:08:06 -121.602676 0.0004 BFGS: 173 16:08:06 -121.602676 0.0002 BFGS: 174 16:08:06 -121.602676 0.0001 BFGS: 175 16:08:06 -121.602676 0.0000 BFGS: 176 16:08:06 -121.602676 0.0000 BFGS: 177 16:08:06 -121.602676 0.0000 BFGS: 178 16:08:06 -121.602676 0.0000 BFGS: 179 16:08:06 -121.602676 0.0000 BFGS: 180 16:08:06 -121.602676 0.0000 BFGS: 181 16:08:06 -121.602676 0.0000 Minimization converged after 181 steps. Maximum force component: 5.600112916009363e-09 eV/Angstrom Maximum stress component: 3.6202691494348376e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.99517673 0.18579532 0.99864851] [0.99517673 0.81420468 0.49864851] [0.49517673 0.68579532 0.99864851] [0.49517673 0.31420468 0.49864851] [0.36453392 0.0603848 0.49487248] [0.36453392 0.9396152 0.99487248] [0.86453392 0.5603848 0.49487248] [0.86453392 0.4396152 0.99487248] [0.91178937 0.06038483 0.83196261] [0.91178937 0.93961517 0.33196261] [0.41178937 0.56038483 0.83196261] [0.41178937 0.43961517 0.33196261] [0.28114455 0.18579533 0.32818642] [0.28114455 0.81420467 0.82818642] [0.78114455 0.68579533 0.32818642] [0.78114455 0.31420467 0.82818642]] cellpar = Cell([[1.9994596069919086, -5.418093737555214e-19, 0.0056452066111097945], [-3.046839943730375e-18, 9.740993253709492, 1.3059942923372952e-18], [-2.7754237621303615, 1.18377846146627e-18, 4.2456367636058925]]) forces = [[-8.05810939e-10 -1.60173867e-09 8.10336317e-10] [-8.05810939e-10 1.60173867e-09 8.10336317e-10] [-8.05810939e-10 -1.60173867e-09 8.10336317e-10] [-8.05810939e-10 1.60173867e-09 8.10336317e-10] [-1.42810921e-09 -2.18471068e-09 -1.70317324e-09] [-1.42810921e-09 2.18471068e-09 -1.70317324e-09] [-1.42810921e-09 -2.18471068e-09 -1.70317324e-09] [-1.42810921e-09 2.18471068e-09 -1.70317324e-09] [ 2.27367792e-09 -5.60011292e-09 3.66244546e-10] [ 2.27367792e-09 5.60011292e-09 3.66244546e-10] [ 2.27367792e-09 -5.60011292e-09 3.66244546e-10] [ 2.27367792e-09 5.60011292e-09 3.66244546e-10] [-3.97567708e-11 -2.52574134e-10 5.26592714e-10] [-3.97567708e-11 2.52574134e-10 5.26592714e-10] [-3.97567708e-11 -2.52574134e-10 5.26592714e-10] [-3.97567708e-11 2.52574134e-10 5.26592714e-10]] stress = [ 3.62026915e-10 2.36636256e-11 -1.96144994e-10 -1.63581842e-26 5.09839883e-11 2.89003607e-27] energy per atom = -7.600167245231225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0