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 10:48:43 -119.402949 1.478288 BFGS: 1 10:48:43 -119.511002 0.803693 BFGS: 2 10:48:43 -119.555777 0.584554 BFGS: 3 10:48:43 -119.590520 0.514552 BFGS: 4 10:48:43 -119.608810 0.450443 BFGS: 5 10:48:43 -119.642395 0.321433 BFGS: 6 10:48:43 -119.667008 0.262127 BFGS: 7 10:48:43 -119.681620 0.184330 BFGS: 8 10:48:43 -119.689022 0.138648 BFGS: 9 10:48:43 -119.692002 0.102949 BFGS: 10 10:48:43 -119.693381 0.103142 BFGS: 11 10:48:43 -119.694187 0.102092 BFGS: 12 10:48:43 -119.694847 0.102211 BFGS: 13 10:48:43 -119.695631 0.101223 BFGS: 14 10:48:43 -119.696720 0.099903 BFGS: 15 10:48:43 -119.698473 0.097048 BFGS: 16 10:48:43 -119.701568 0.119569 BFGS: 17 10:48:43 -119.704948 0.130681 BFGS: 18 10:48:43 -119.708578 0.141751 BFGS: 19 10:48:43 -119.712263 0.144610 BFGS: 20 10:48:43 -119.715811 0.141049 BFGS: 21 10:48:43 -119.719098 0.132683 BFGS: 22 10:48:43 -119.722078 0.121001 BFGS: 23 10:48:43 -119.724774 0.129246 BFGS: 24 10:48:43 -119.727259 0.142375 BFGS: 25 10:48:43 -119.729623 0.154859 BFGS: 26 10:48:43 -119.731956 0.166467 BFGS: 27 10:48:43 -119.734327 0.177042 BFGS: 28 10:48:43 -119.736782 0.186496 BFGS: 29 10:48:43 -119.739347 0.194801 BFGS: 30 10:48:43 -119.742028 0.201971 BFGS: 31 10:48:43 -119.744822 0.208048 BFGS: 32 10:48:43 -119.747718 0.213096 BFGS: 33 10:48:43 -119.750704 0.217187 BFGS: 34 10:48:43 -119.753762 0.220400 BFGS: 35 10:48:43 -119.756877 0.222818 BFGS: 36 10:48:43 -119.760034 0.224522 BFGS: 37 10:48:43 -119.763221 0.225593 BFGS: 38 10:48:43 -119.766427 0.226107 BFGS: 39 10:48:43 -119.769641 0.226133 BFGS: 40 10:48:43 -119.772857 0.225737 BFGS: 41 10:48:43 -119.776070 0.224976 BFGS: 42 10:48:43 -119.779274 0.223902 BFGS: 43 10:48:43 -119.782468 0.222559 BFGS: 44 10:48:43 -119.785649 0.222168 BFGS: 45 10:48:43 -119.788817 0.221900 BFGS: 46 10:48:44 -119.791969 0.221435 BFGS: 47 10:48:44 -119.795107 0.220797 BFGS: 48 10:48:44 -119.798229 0.220008 BFGS: 49 10:48:44 -119.801336 0.219087 BFGS: 50 10:48:44 -119.804428 0.218051 BFGS: 51 10:48:44 -119.807505 0.216914 BFGS: 52 10:48:44 -119.810567 0.215689 BFGS: 53 10:48:44 -119.813614 0.214388 BFGS: 54 10:48:44 -119.816646 0.213020 BFGS: 55 10:48:44 -119.819663 0.211594 BFGS: 56 10:48:44 -119.822665 0.210119 BFGS: 57 10:48:44 -119.825652 0.208601 BFGS: 58 10:48:44 -119.828624 0.207047 BFGS: 59 10:48:44 -119.831580 0.205464 BFGS: 60 10:48:44 -119.834520 0.203856 BFGS: 61 10:48:44 -119.837444 0.202229 BFGS: 62 10:48:44 -119.840351 0.200588 BFGS: 63 10:48:44 -119.843241 0.198935 BFGS: 64 10:48:44 -119.846114 0.197277 BFGS: 65 10:48:44 -119.848969 0.195615 BFGS: 66 10:48:44 -119.851805 0.193955 BFGS: 67 10:48:44 -119.854623 0.192299 BFGS: 68 10:48:44 -119.857421 0.190650 BFGS: 69 10:48:44 -119.860199 0.189011 BFGS: 70 10:48:44 -119.862957 0.187384 BFGS: 71 10:48:44 -119.865695 0.185774 BFGS: 72 10:48:44 -119.868411 0.184181 BFGS: 73 10:48:44 -119.871106 0.182609 BFGS: 74 10:48:44 -119.873779 0.181060 BFGS: 75 10:48:44 -119.876430 0.179535 BFGS: 76 10:48:44 -119.879058 0.178036 BFGS: 77 10:48:44 -119.881663 0.176566 BFGS: 78 10:48:44 -119.884245 0.175126 BFGS: 79 10:48:44 -119.886803 0.173718 BFGS: 80 10:48:44 -119.889337 0.172343 BFGS: 81 10:48:44 -119.891847 0.171003 BFGS: 82 10:48:44 -119.894332 0.169698 BFGS: 83 10:48:44 -119.896792 0.168431 BFGS: 84 10:48:44 -119.899228 0.167201 BFGS: 85 10:48:44 -119.901639 0.166011 BFGS: 86 10:48:44 -119.904025 0.164861 BFGS: 87 10:48:44 -119.906385 0.163751 BFGS: 88 10:48:44 -119.908720 0.162683 BFGS: 89 10:48:44 -119.911029 0.161656 BFGS: 90 10:48:44 -119.913313 0.160672 BFGS: 91 10:48:44 -119.915572 0.159730 BFGS: 92 10:48:44 -119.917805 0.158830 BFGS: 93 10:48:44 -119.920013 0.157974 BFGS: 94 10:48:44 -119.922195 0.157160 BFGS: 95 10:48:44 -119.924351 0.156389 BFGS: 96 10:48:44 -119.926483 0.155660 BFGS: 97 10:48:44 -119.928589 0.154974 BFGS: 98 10:48:44 -119.930670 0.154329 BFGS: 99 10:48:44 -119.932727 0.153726 BFGS: 100 10:48:44 -119.934758 0.153163 BFGS: 101 10:48:44 -119.936765 0.152641 BFGS: 102 10:48:44 -119.938747 0.152158 BFGS: 103 10:48:44 -119.940705 0.151713 BFGS: 104 10:48:44 -119.942639 0.151307 BFGS: 105 10:48:44 -119.944550 0.150937 BFGS: 106 10:48:44 -119.946436 0.150603 BFGS: 107 10:48:44 -119.948300 0.150304 BFGS: 108 10:48:44 -119.950140 0.150039 BFGS: 109 10:48:44 -119.951957 0.149807 BFGS: 110 10:48:44 -119.953752 0.149607 BFGS: 111 10:48:44 -119.955525 0.149436 BFGS: 112 10:48:44 -119.957275 0.149295 BFGS: 113 10:48:44 -119.959004 0.149182 BFGS: 114 10:48:44 -119.960712 0.149095 BFGS: 115 10:48:44 -119.962398 0.149034 BFGS: 116 10:48:44 -119.964063 0.148997 BFGS: 117 10:48:44 -119.965708 0.148983 BFGS: 118 10:48:44 -119.967333 0.148990 BFGS: 119 10:48:44 -119.968938 0.149018 BFGS: 120 10:48:44 -119.970524 0.149064 BFGS: 121 10:48:44 -119.972090 0.149128 BFGS: 122 10:48:44 -119.973638 0.149208 BFGS: 123 10:48:44 -119.975166 0.149303 BFGS: 124 10:48:44 -119.976677 0.149412 BFGS: 125 10:48:44 -119.978170 0.149534 BFGS: 126 10:48:44 -119.979645 0.149667 BFGS: 127 10:48:44 -119.981103 0.149810 BFGS: 128 10:48:44 -119.984577 0.285534 BFGS: 129 10:48:44 -120.018091 0.981509 BFGS: 130 10:48:44 -120.086863 1.707601 BFGS: 131 10:48:44 -120.191874 2.423567 BFGS: 132 10:48:44 -120.331768 3.108509 BFGS: 133 10:48:44 -120.504579 3.739388 BFGS: 134 10:48:44 -120.707106 4.296399 BFGS: 135 10:48:44 -120.935216 4.761681 BFGS: 136 10:48:44 -121.183923 5.118267 BFGS: 137 10:48:44 -121.447452 5.354663 BFGS: 138 10:48:44 -120.747991 57.140465 BFGS: 139 10:48:44 -121.475613 5.391821 BFGS: 140 10:48:44 -121.497912 5.402308 BFGS: 141 10:48:44 -121.134879 41.926108 BFGS: 142 10:48:44 -121.521777 5.415451 BFGS: 143 10:48:44 -121.542298 5.425049 BFGS: 144 10:48:44 -121.249908 36.374337 BFGS: 145 10:48:44 -121.561927 5.432951 BFGS: 146 10:48:44 -121.571260 0.129147 BFGS: 147 10:48:44 -121.571855 0.466996 BFGS: 148 10:48:45 -121.576033 2.028652 BFGS: 149 10:48:45 -121.580441 2.346914 BFGS: 150 10:48:45 -121.584760 1.292574 BFGS: 151 10:48:45 -121.587193 0.182181 BFGS: 152 10:48:45 -121.588904 0.880851 BFGS: 153 10:48:45 -121.590491 0.963207 BFGS: 154 10:48:45 -121.591228 0.642957 BFGS: 155 10:48:45 -121.592619 0.079468 BFGS: 156 10:48:45 -121.594365 0.676760 BFGS: 157 10:48:45 -121.596824 0.951695 BFGS: 158 10:48:45 -121.599252 1.016098 BFGS: 159 10:48:45 -121.601009 1.018874 BFGS: 160 10:48:45 -121.601755 0.790589 BFGS: 161 10:48:45 -121.602445 0.455666 BFGS: 162 10:48:45 -121.602595 0.178133 BFGS: 163 10:48:45 -121.602632 0.053108 BFGS: 164 10:48:45 -121.602654 0.013378 BFGS: 165 10:48:45 -121.602662 0.043472 BFGS: 166 10:48:45 -121.602668 0.047594 BFGS: 167 10:48:45 -121.602673 0.031475 BFGS: 168 10:48:45 -121.602676 0.010338 BFGS: 169 10:48:45 -121.602676 0.000960 BFGS: 170 10:48:45 -121.602676 0.000257 BFGS: 171 10:48:45 -121.602676 0.000339 BFGS: 172 10:48:45 -121.602676 0.000384 BFGS: 173 10:48:45 -121.602676 0.000206 BFGS: 174 10:48:45 -121.602676 0.000059 BFGS: 175 10:48:45 -121.602676 0.000003 BFGS: 176 10:48:45 -121.602676 0.000002 BFGS: 177 10:48:45 -121.602676 0.000000 BFGS: 178 10:48:45 -121.602676 0.000000 BFGS: 179 10:48:45 -121.602676 0.000000 BFGS: 180 10:48:45 -121.602676 0.000000 BFGS: 181 10:48:45 -121.602676 0.000000 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