element(s): ['B', 'C'] AFLOW prototype label: AB5_aP12_2_i_5i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4531', '1.0017516', '1.0014372', '119.8919', '79.8361', '80.7955', '0.19017189', '0.2678569', '0.60504613', '0.68537865', '0.11420008', '0.78317256', '0.31631654', '0.22861799', '0.90406041', '0.79897934', '0.39890592', '0.73106635', '0.68341965', '0.42450048', '0.43968609', '0.18835522', '0.93667238', '0.9360048'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.19017189 0.2678569 0.60504613] [0.68537865 0.11420008 0.78317256] [0.31631654 0.22861799 0.90406041] [0.79897934 0.39890592 0.73106635] [0.68341965 0.42450048 0.43968609] [0.18835522 0.93667238 0.9360048 ]] spacegroup = 2 cell = [[4.4531, 0, 0], [0.71355983932526, 4.4034601355868, 0], [0.78694387980819, -2.3789703783418, 3.6889510052324]] ========================================= Step Time Energy fmax BFGS: 0 17:48:06 -73.187822 1.315541 BFGS: 1 17:48:06 -73.283567 0.502376 BFGS: 2 17:48:06 -73.306099 0.482140 BFGS: 3 17:48:06 -73.322019 0.431327 BFGS: 4 17:48:06 -73.357552 0.427326 BFGS: 5 17:48:06 -73.381852 0.348369 BFGS: 6 17:48:06 -73.393629 0.155220 BFGS: 7 17:48:07 -73.396029 0.056098 BFGS: 8 17:48:07 -73.396441 0.035270 BFGS: 9 17:48:07 -73.396622 0.034293 BFGS: 10 17:48:07 -73.396778 0.032260 BFGS: 11 17:48:07 -73.396927 0.028884 BFGS: 12 17:48:07 -73.397109 0.034690 BFGS: 13 17:48:07 -73.397298 0.036699 BFGS: 14 17:48:07 -73.397448 0.028322 BFGS: 15 17:48:07 -73.397553 0.020660 BFGS: 16 17:48:07 -73.397651 0.030682 BFGS: 17 17:48:07 -73.397764 0.030497 BFGS: 18 17:48:07 -73.397861 0.018674 BFGS: 19 17:48:07 -73.397911 0.015159 BFGS: 20 17:48:07 -73.397932 0.013931 BFGS: 21 17:48:07 -73.397947 0.012719 BFGS: 22 17:48:07 -73.397965 0.011277 BFGS: 23 17:48:07 -73.397982 0.009822 BFGS: 24 17:48:07 -73.397998 0.008560 BFGS: 25 17:48:07 -73.398013 0.009572 BFGS: 26 17:48:07 -73.398029 0.008945 BFGS: 27 17:48:07 -73.398041 0.005883 BFGS: 28 17:48:07 -73.398046 0.003595 BFGS: 29 17:48:07 -73.398048 0.001727 BFGS: 30 17:48:07 -73.398048 0.001170 BFGS: 31 17:48:07 -73.398048 0.000666 BFGS: 32 17:48:07 -73.398048 0.000257 BFGS: 33 17:48:07 -73.398048 0.000199 BFGS: 34 17:48:07 -73.398048 0.000117 BFGS: 35 17:48:07 -73.398048 0.000076 BFGS: 36 17:48:07 -73.398048 0.000075 BFGS: 37 17:48:07 -73.398048 0.000074 BFGS: 38 17:48:07 -73.398048 0.000067 BFGS: 39 17:48:07 -73.398048 0.000056 BFGS: 40 17:48:07 -73.398048 0.000076 BFGS: 41 17:48:07 -73.398048 0.000079 BFGS: 42 17:48:07 -73.398048 0.000045 BFGS: 43 17:48:07 -73.398048 0.000027 BFGS: 44 17:48:08 -73.398048 0.000026 BFGS: 45 17:48:08 -73.398048 0.000024 BFGS: 46 17:48:08 -73.398048 0.000023 BFGS: 47 17:48:08 -73.398048 0.000023 BFGS: 48 17:48:08 -73.398048 0.000020 BFGS: 49 17:48:08 -73.398048 0.000014 BFGS: 50 17:48:08 -73.398048 0.000018 BFGS: 51 17:48:08 -73.398048 0.000020 BFGS: 52 17:48:08 -73.398048 0.000017 BFGS: 53 17:48:08 -73.398048 0.000010 BFGS: 54 17:48:08 -73.398048 0.000003 BFGS: 55 17:48:08 -73.398048 0.000001 BFGS: 56 17:48:08 -73.398048 0.000000 BFGS: 57 17:48:08 -73.398048 0.000000 BFGS: 58 17:48:08 -73.398048 0.000000 BFGS: 59 17:48:08 -73.398048 0.000000 BFGS: 60 17:48:08 -73.398048 0.000000 BFGS: 61 17:48:08 -73.398048 0.000000 BFGS: 62 17:48:08 -73.398048 0.000000 BFGS: 63 17:48:08 -73.398048 0.000000 BFGS: 64 17:48:08 -73.398048 0.000000 BFGS: 65 17:48:08 -73.398048 0.000000 BFGS: 66 17:48:08 -73.398048 0.000000 BFGS: 67 17:48:08 -73.398048 0.000000 BFGS: 68 17:48:08 -73.398048 0.000000 BFGS: 69 17:48:08 -73.398048 0.000000 BFGS: 70 17:48:08 -73.398048 0.000000 BFGS: 71 17:48:08 -73.398048 0.000000 BFGS: 72 17:48:09 -73.398048 0.000000 BFGS: 73 17:48:09 -73.398048 0.000000 BFGS: 74 17:48:09 -73.398048 0.000000 BFGS: 75 17:48:09 -73.398048 0.000000 BFGS: 76 17:48:09 -73.398048 0.000000 BFGS: 77 17:48:09 -73.398048 0.000000 BFGS: 78 17:48:09 -73.398048 0.000000 BFGS: 79 17:48:09 -73.398048 0.000000 BFGS: 80 17:48:09 -73.398048 0.000000 BFGS: 81 17:48:09 -73.398048 0.000000 BFGS: 82 17:48:09 -73.398048 0.000000 BFGS: 83 17:48:09 -73.398048 0.000000 BFGS: 84 17:48:09 -73.398048 0.000000 BFGS: 85 17:48:09 -73.398048 0.000000 BFGS: 86 17:48:09 -73.398048 0.000000 BFGS: 87 17:48:09 -73.398048 0.000000 BFGS: 88 17:48:09 -73.398048 0.000000 BFGS: 89 17:48:09 -73.398048 0.000000 BFGS: 90 17:48:09 -73.398048 0.000000 BFGS: 91 17:48:09 -73.398048 0.000000 BFGS: 92 17:48:09 -73.398048 0.000000 BFGS: 93 17:48:09 -73.398048 0.000000 BFGS: 94 17:48:09 -73.398048 0.000000 BFGS: 95 17:48:09 -73.398048 0.000000 BFGS: 96 17:48:09 -73.398048 0.000000 BFGS: 97 17:48:09 -73.398048 0.000000 BFGS: 98 17:48:09 -73.398048 0.000000 BFGS: 99 17:48:09 -73.398048 0.000000 BFGS: 100 17:48:09 -73.398048 0.000000 BFGS: 101 17:48:09 -73.398048 0.000000 BFGS: 102 17:48:09 -73.398048 0.000000 BFGS: 103 17:48:09 -73.398048 0.000000 BFGS: 104 17:48:10 -73.398048 0.000000 BFGS: 105 17:48:10 -73.398048 0.000000 BFGS: 106 17:48:10 -73.398048 0.000000 BFGS: 107 17:48:10 -73.398048 0.000000 Minimization converged after 107 steps. Maximum force component: 8.506071957903318e-10 eV/Angstrom Maximum stress component: 1.2532886100864819e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.18767884 0.27068374 0.60459947] [0.81232116 0.72931626 0.39540053] [0.6855203 0.11242938 0.78138708] [0.3144797 0.88757062 0.21861292] [0.31438894 0.22668055 0.90404213] [0.68561106 0.77331945 0.09595787] [0.80382675 0.39781274 0.73183366] [0.19617325 0.60218726 0.26816634] [0.68578457 0.42832922 0.43720136] [0.31421543 0.57167078 0.56279864] [0.18534649 0.93808803 0.93778025] [0.81465351 0.06191197 0.06221975]] cellpar = Cell([[4.510060783811538, 0.013609497110370565, -0.016490604329130527], [0.7361490175919516, 4.456193381297454, -0.010511238341190774], [0.7760411557054566, -2.410482873640429, 3.7389862490796544]]) forces = [[-8.50607196e-10 -3.36199846e-10 -6.83891832e-12] [ 8.50607196e-10 3.36199846e-10 6.83891832e-12] [-5.80025736e-10 -1.75828713e-10 3.74209483e-11] [ 5.80025736e-10 1.75828713e-10 -3.74209483e-11] [ 5.27272115e-10 1.85266158e-10 -1.66696434e-10] [-5.27272115e-10 -1.85266158e-10 1.66696434e-10] [ 2.02626055e-10 3.98363030e-10 1.66871184e-10] [-2.02626055e-10 -3.98363030e-10 -1.66871184e-10] [-4.27701902e-10 1.87460098e-10 -4.85974472e-11] [ 4.27701902e-10 -1.87460098e-10 4.85974472e-11] [-4.95217312e-10 -2.01650103e-10 -3.91439381e-11] [ 4.95217312e-10 2.01650103e-10 3.91439381e-11]] stress = [-1.12148948e-09 1.25328861e-09 -1.68845159e-10 -5.96232092e-10 6.04769984e-10 7.65065332e-10] energy per atom = -6.116504021406564 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0