element(s): ['B'] AFLOW prototype label: A_hR12_166_2h Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8988308', '2.5607033', '0.98974191', '0.34592194', '0.77898512', '0.36935047'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B'] representative atom coordinates = [[0.54793999 0.45206001 0.94180192] [0.13654488 0.86345512 0.14244024]] spacegroup = 166 cell = [[4.8988, 0, 0], [-2.4494, 4.2424852480592, 0], [0, 0, 12.5445]] ========================================= Step Time Energy fmax BFGS: 0 14:53:45 -29.032032 8.581601 BFGS: 1 14:53:46 -29.282674 8.938920 BFGS: 2 14:53:46 -28.709277 4.210723 BFGS: 3 14:53:46 -28.527519 1.024133 BFGS: 4 14:53:46 -29.028818 1.324406 BFGS: 5 14:53:46 -31.041137 1.474053 BFGS: 6 14:53:46 -33.340633 1.606414 BFGS: 7 14:53:46 -36.072695 1.756588 BFGS: 8 14:53:46 -39.145810 1.883715 BFGS: 9 14:53:46 -42.446261 2.014868 BFGS: 10 14:53:46 -45.983309 2.149693 BFGS: 11 14:53:46 -49.766714 2.287253 BFGS: 12 14:53:46 -53.204247 2.361504 BFGS: 13 14:53:46 -54.895717 2.323935 BFGS: 14 14:53:46 -54.759370 4.636440 BFGS: 15 14:53:46 -56.018233 2.381172 BFGS: 16 14:53:47 -56.807343 2.229903 BFGS: 17 14:53:47 -57.490880 3.254547 BFGS: 18 14:53:47 -57.755146 1.500006 BFGS: 19 14:53:47 -58.971893 19.826374 BFGS: 20 14:53:47 -57.873122 2.760203 BFGS: 21 14:53:47 -58.073684 3.409494 BFGS: 22 14:53:47 -58.729150 19.949374 BFGS: 23 14:53:47 -58.786927 12.976078 BFGS: 24 14:53:47 -60.097147 20.903006 BFGS: 25 14:53:47 -58.522033 15.211285 BFGS: 26 14:53:47 -56.473671 2.593106 BFGS: 27 14:53:47 -57.260998 2.797737 BFGS: 28 14:53:48 -55.267011 9.480346 BFGS: 29 14:53:48 -57.966520 3.025095 BFGS: 30 14:53:48 -58.417912 4.908336 BFGS: 31 14:53:48 -58.443248 2.942849 BFGS: 32 14:53:48 -59.232199 17.126825 BFGS: 33 14:53:48 -59.381771 21.242760 BFGS: 34 14:53:48 -60.489195 12.796929 BFGS: 35 14:53:48 -60.514691 14.235664 BFGS: 36 14:53:48 -60.624460 0.366932 BFGS: 37 14:53:48 -60.632445 0.618834 BFGS: 38 14:53:48 -60.679380 3.817297 BFGS: 39 14:53:48 -60.792855 17.211504 BFGS: 40 14:53:48 -60.334555 25.302820 BFGS: 41 14:53:48 -60.819364 8.224323 BFGS: 42 14:53:48 -60.951708 7.524703 BFGS: 43 14:53:48 -58.553979 30.145359 BFGS: 44 14:53:48 -60.067721 29.206780 BFGS: 45 14:53:48 -59.526125 21.533266 BFGS: 46 14:53:48 -63.191832 27.801639 BFGS: 47 14:53:49 -59.851100 24.446781 BFGS: 48 14:53:49 -60.161943 24.621182 BFGS: 49 14:53:49 -58.118117 10.497727 BFGS: 50 14:53:49 -59.559814 19.478788 BFGS: 51 14:53:49 -59.155015 18.291130 BFGS: 52 14:53:49 -60.495167 13.156882 BFGS: 53 14:53:49 -60.613389 1.556177 BFGS: 54 14:53:49 -60.755832 1.995749 BFGS: 55 14:53:49 -60.650889 9.306914 BFGS: 56 14:53:49 -60.967213 2.315035 BFGS: 57 14:53:49 -61.152460 3.323882 BFGS: 58 14:53:49 -61.744472 34.200256 BFGS: 59 14:53:49 -61.256549 5.454860 BFGS: 60 14:53:49 -61.497516 11.330287 BFGS: 61 14:53:49 -63.144030 33.116341 BFGS: 62 14:53:49 -61.213950 25.098480 BFGS: 63 14:53:49 -61.679998 24.059912 BFGS: 64 14:53:50 -51.370337 17.833485 BFGS: 65 14:53:50 -61.686428 39.852980 BFGS: 66 14:53:50 -58.759267 36.499498 BFGS: 67 14:53:50 -61.395213 68.722846 BFGS: 68 14:53:50 -60.877272 7.507539 BFGS: 69 14:53:50 -60.924881 6.903962 BFGS: 70 14:53:50 -61.688896 25.488622 BFGS: 71 14:53:50 -62.531672 49.500940 BFGS: 72 14:53:50 -62.766244 51.262995 BFGS: 73 14:53:50 -63.574875 19.424440 BFGS: 74 14:53:50 -63.580693 17.148741 BFGS: 75 14:53:50 -63.608895 0.632667 BFGS: 76 14:53:50 -63.609164 0.522790 BFGS: 77 14:53:50 -63.613542 2.862397 BFGS: 78 14:53:51 -63.615666 2.136486 BFGS: 79 14:53:51 -63.624719 0.094354 BFGS: 80 14:53:51 -63.626852 0.220827 BFGS: 81 14:53:51 -63.626942 0.119871 BFGS: 82 14:53:51 -63.626945 0.095645 BFGS: 83 14:53:51 -63.626951 0.064876 BFGS: 84 14:53:51 -63.626964 0.055159 BFGS: 85 14:53:51 -63.626988 0.089958 BFGS: 86 14:53:51 -63.627016 0.090890 BFGS: 87 14:53:51 -63.627032 0.046012 BFGS: 88 14:53:51 -63.627035 0.011002 BFGS: 89 14:53:51 -63.627035 0.000718 BFGS: 90 14:53:51 -63.627035 0.000046 BFGS: 91 14:53:51 -63.627035 0.000003 BFGS: 92 14:53:51 -63.627035 0.000000 BFGS: 93 14:53:51 -63.627035 0.000000 Minimization converged after 93 steps. Maximum force component: 1.359853751208778e-09 eV/Angstrom Maximum stress component: 8.115956117857499e-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'] basis = [[0.5785632 0.4214368 0.90952926] [0.5785632 0.1571264 0.90952926] [0.8428736 0.4214368 0.90952926] [0.4214368 0.5785632 0.09047074] [0.1571264 0.5785632 0.09047074] [0.4214368 0.8428736 0.09047074] [0.24522987 0.75477013 0.24286259] [0.24522987 0.49045974 0.24286259] [0.50954026 0.75477013 0.24286259] [0.08810347 0.91189653 0.42380407] [0.82379307 0.91189653 0.42380407] [0.08810347 0.17620693 0.42380407] [0.91189653 0.08810347 0.57619593] [0.91189653 0.82379307 0.57619593] [0.17620693 0.08810347 0.57619593] [0.75477013 0.24522987 0.75713741] [0.49045974 0.24522987 0.75713741] [0.75477013 0.50954026 0.75713741] [0.19146679 0.80853321 0.15077477] [0.19146679 0.38293357 0.15077477] [0.61706643 0.80853321 0.15077477] [0.80853321 0.19146679 0.84922523] [0.38293357 0.19146679 0.84922523] [0.80853321 0.61706643 0.84922523] [0.85813345 0.14186655 0.4841081 ] [0.85813345 0.71626691 0.4841081 ] [0.28373309 0.14186655 0.4841081 ] [0.47519988 0.52480012 0.18255857] [0.04960024 0.52480012 0.18255857] [0.47519988 0.95039976 0.18255857] [0.52480012 0.47519988 0.81744143] [0.52480012 0.04960024 0.81744143] [0.95039976 0.47519988 0.81744143] [0.14186655 0.85813345 0.5158919 ] [0.71626691 0.85813345 0.5158919 ] [0.14186655 0.28373309 0.5158919 ]] cellpar = Cell([[4.862435329832612, 1.3097490585922645e-18, -1.1976506048647935e-16], [-2.4312176649163058, 4.2109925198940115, -2.3516065648367893e-16], [-7.459489918572046e-16, -4.2728368879935453e-16, 12.411148550136115]]) forces = [[ 2.18194078e-10 -1.25974409e-10 -1.35985375e-09] [ 1.78119760e-26 2.51948819e-10 -1.35985375e-09] [-2.18194078e-10 -1.25974409e-10 -1.35985375e-09] [-2.18194078e-10 1.25974409e-10 1.35985375e-09] [ 2.18194078e-10 1.25974409e-10 1.35985375e-09] [-6.95107642e-26 -2.51948819e-10 1.35985375e-09] [ 2.18194078e-10 -1.25974409e-10 -1.35985375e-09] [ 1.00933516e-25 2.51948819e-10 -1.35985375e-09] [-2.18194078e-10 -1.25974409e-10 -1.35985375e-09] [-2.18194078e-10 1.25974409e-10 1.35985375e-09] [ 2.18194078e-10 1.25974409e-10 1.35985375e-09] [-1.22386183e-26 -2.51948819e-10 1.35985375e-09] [ 2.18194078e-10 -1.25974409e-10 -1.35985375e-09] [ 1.00933516e-25 2.51948819e-10 -1.35985375e-09] [-2.18194078e-10 -1.25974409e-10 -1.35985375e-09] [-2.18194078e-10 1.25974409e-10 1.35985375e-09] [ 2.18194078e-10 1.25974409e-10 1.35985375e-09] [-1.32356268e-25 -2.51948819e-10 1.35985375e-09] [-7.28233992e-10 4.20446092e-10 -7.10684958e-10] [-2.93962729e-25 -8.40892183e-10 -7.10684958e-10] [ 7.28233992e-10 4.20446092e-10 -7.10684958e-10] [ 7.28233992e-10 -4.20446092e-10 7.10684958e-10] [-7.28233992e-10 -4.20446092e-10 7.10684958e-10] [ 1.90565153e-25 8.40892183e-10 7.10684958e-10] [-7.28233992e-10 4.20446092e-10 -7.10684958e-10] [ 1.62300002e-26 -8.40892183e-10 -7.10684958e-10] [ 7.28233992e-10 4.20446092e-10 -7.10684958e-10] [ 7.28233992e-10 -4.20446092e-10 7.10684958e-10] [-7.28233992e-10 -4.20446092e-10 7.10684958e-10] [ 2.53410657e-25 8.40892183e-10 7.10684958e-10] [-7.28233992e-10 4.20446092e-10 -7.10684958e-10] [-2.12858584e-25 -8.40892183e-10 -7.10684958e-10] [ 7.28233992e-10 4.20446092e-10 -7.10684958e-10] [ 7.28233992e-10 -4.20446092e-10 7.10684958e-10] [-7.28233992e-10 -4.20446092e-10 7.10684958e-10] [ 2.53410657e-25 8.40892183e-10 7.10684958e-10]] stress = [-2.89608031e-11 -2.89608031e-11 8.11595612e-11 6.74678353e-25 2.32349956e-25 9.01827478e-27] energy per atom = -1.7674176408492464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0