element(s): ['B', 'C'] AFLOW prototype label: AB5_tI24_141_a_b2e Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0704', '5.1291363', '0.77268481', '0.17242321'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.89768481] [0. 0. 0.29742321]] spacegroup = 141 cell = [[3.0704, 0, 0], [0, 3.0704, 0], [0, 0, 15.7485]] ========================================= Step Time Energy fmax BFGS: 0 12:08:28 -383.814050 24.719788 BFGS: 1 12:08:28 -387.303299 24.749536 BFGS: 2 12:08:28 -390.650425 24.771276 BFGS: 3 12:08:28 -393.902441 24.797020 BFGS: 4 12:08:28 -397.092677 24.820301 BFGS: 5 12:08:29 -400.240346 24.842275 BFGS: 6 12:08:29 -403.359336 24.860986 BFGS: 7 12:08:29 -406.458796 24.878617 BFGS: 8 12:08:29 -409.543923 24.887990 BFGS: 9 12:08:29 -412.618670 24.915490 BFGS: 10 12:08:30 -415.689311 24.910995 BFGS: 11 12:08:30 -418.752379 24.897631 BFGS: 12 12:08:30 -421.807622 24.875577 BFGS: 13 12:08:30 -424.854537 24.844343 BFGS: 14 12:08:30 -427.892926 24.816783 BFGS: 15 12:08:30 -430.924225 24.792475 BFGS: 16 12:08:31 -433.942762 24.734638 BFGS: 17 12:08:31 -436.951492 24.666561 BFGS: 18 12:08:31 -439.955001 24.615021 BFGS: 19 12:08:31 -442.943387 24.527809 BFGS: 20 12:08:31 -445.920251 24.431455 BFGS: 21 12:08:32 -448.884736 24.324319 BFGS: 22 12:08:32 -451.837080 24.223755 BFGS: 23 12:08:32 -454.776433 24.095094 BFGS: 24 12:08:32 -457.702578 23.962648 BFGS: 25 12:08:32 -460.612772 23.810438 BFGS: 26 12:08:32 -463.509475 23.663432 BFGS: 27 12:08:32 -466.387494 23.483578 BFGS: 28 12:08:32 -469.252134 23.323186 BFGS: 29 12:08:32 -472.096015 23.120391 BFGS: 30 12:08:33 -474.924820 22.941323 BFGS: 31 12:08:33 -477.734273 22.725139 BFGS: 32 12:08:33 -480.525885 22.515349 BFGS: 33 12:08:33 -483.296481 22.284297 BFGS: 34 12:08:33 -486.047218 22.052750 BFGS: 35 12:08:33 -488.776161 21.805013 BFGS: 36 12:08:33 -491.483663 21.554038 BFGS: 37 12:08:33 -494.168297 21.289142 BFGS: 38 12:08:33 -496.830098 21.020210 BFGS: 39 12:08:33 -499.468040 20.739201 BFGS: 40 12:08:33 -502.088372 20.450770 BFGS: 41 12:08:33 -504.683434 20.153675 BFGS: 42 12:08:33 -507.252646 19.849085 BFGS: 43 12:08:33 -509.795325 19.536035 BFGS: 44 12:08:33 -512.310911 19.216079 BFGS: 45 12:08:33 -514.798710 18.887606 BFGS: 46 12:08:33 -517.258200 18.553106 BFGS: 47 12:08:33 -519.688646 18.209412 BFGS: 48 12:08:34 -522.089588 17.861406 BFGS: 49 12:08:34 -524.463810 17.561810 BFGS: 50 12:08:34 -526.805678 17.202701 BFGS: 51 12:08:34 -529.119068 17.504346 BFGS: 52 12:08:34 -531.400418 17.962015 BFGS: 53 12:08:34 -533.649856 18.392283 BFGS: 54 12:08:34 -535.865771 18.803636 BFGS: 55 12:08:34 -538.047297 19.211934 BFGS: 56 12:08:34 -540.194178 19.523621 BFGS: 57 12:08:34 -542.306022 19.917529 BFGS: 58 12:08:34 -544.382280 20.146411 BFGS: 59 12:08:34 -546.418361 20.447506 BFGS: 60 12:08:34 -548.415364 20.640025 BFGS: 61 12:08:34 -550.371498 20.831315 BFGS: 62 12:08:35 -552.285418 20.951490 BFGS: 63 12:08:35 -554.155929 21.039534 BFGS: 64 12:08:35 -555.981024 21.064540 BFGS: 65 12:08:35 -557.758662 21.042985 BFGS: 66 12:08:35 -559.487823 20.956582 BFGS: 67 12:08:35 -561.166714 20.814068 BFGS: 68 12:08:35 -562.790615 20.601861 BFGS: 69 12:08:36 -564.356759 20.324194 BFGS: 70 12:08:36 -565.861821 19.969327 BFGS: 71 12:08:36 -567.302466 19.540607 BFGS: 72 12:08:36 -568.674759 19.025257 BFGS: 73 12:08:36 -569.975260 18.429708 BFGS: 74 12:08:37 -571.202619 17.745264 BFGS: 75 12:08:37 -572.346959 16.963077 BFGS: 76 12:08:37 -573.404740 16.069417 BFGS: 77 12:08:37 -574.370696 15.072837 BFGS: 78 12:08:37 -575.239826 13.940520 BFGS: 79 12:08:38 -576.004558 12.704519 BFGS: 80 12:08:38 -576.657335 11.273032 BFGS: 81 12:08:38 -577.193025 9.768902 BFGS: 82 12:08:38 -577.600779 7.882483 BFGS: 83 12:08:38 -577.878294 6.178609 BFGS: 84 12:08:38 -578.003127 3.124746 BFGS: 85 12:08:39 -578.063943 2.803687 BFGS: 86 12:08:39 -578.135144 2.506354 BFGS: 87 12:08:39 -578.298501 1.445702 BFGS: 88 12:08:39 -578.380482 0.460862 BFGS: 89 12:08:39 -578.392043 0.084395 BFGS: 90 12:08:40 -578.392096 0.093211 BFGS: 91 12:08:40 -578.392360 0.116794 BFGS: 92 12:08:40 -578.392751 0.123251 BFGS: 93 12:08:40 -578.393301 0.093553 BFGS: 94 12:08:40 -578.393617 0.041618 BFGS: 95 12:08:40 -578.393690 0.008992 BFGS: 96 12:08:40 -578.393695 0.000681 BFGS: 97 12:08:41 -578.393695 0.000082 BFGS: 98 12:08:41 -578.393695 0.000004 BFGS: 99 12:08:41 -578.393695 0.000000 BFGS: 100 12:08:41 -578.393695 0.000000 Minimization converged after 100 steps. Maximum force component: 6.193634839607463e-09 eV/Angstrom Maximum stress component: 2.4578937191736725e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.19222203e-32 2.77322039e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.25198256e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [2.06271671e-32 1.33722972e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 4.55873769e-32 2.50000000e-01] [5.23662405e-33 0.00000000e+00 8.96555221e-01] [5.00000000e-01 5.00000000e-01 3.96555221e-01] [0.00000000e+00 5.00000000e-01 1.46555221e-01] [5.00000000e-01 4.49795452e-32 6.46555221e-01] [5.00000000e-01 7.78024566e-32 8.53444779e-01] [0.00000000e+00 5.00000000e-01 3.53444779e-01] [5.00000000e-01 5.00000000e-01 6.03444779e-01] [2.10681582e-32 2.24897726e-32 1.03444779e-01] [3.64790171e-32 0.00000000e+00 3.06660517e-01] [5.00000000e-01 5.00000000e-01 8.06660517e-01] [1.31197996e-32 5.00000000e-01 5.56660517e-01] [5.00000000e-01 4.23962605e-32 5.66605169e-02] [5.00000000e-01 1.58036240e-32 4.43339483e-01] [2.81365736e-33 5.00000000e-01 9.43339483e-01] [5.00000000e-01 5.00000000e-01 1.93339483e-01] [0.00000000e+00 3.40385748e-32 6.93339483e-01]] cellpar = Cell([[2.5348200409413666, -5.321331264376698e-36, -1.7032023733868002e-39], [2.8561799326119957e-37, 2.5348200409413786, -7.50484734656952e-18], [5.639132650548125e-39, -3.321556281945053e-17, 15.08054786103547]]) forces = [[ 1.14978175e-29 -2.41372936e-65 -7.72564115e-69] [ 1.82465364e-29 -5.99886130e-30 1.77608420e-47] [-1.24976277e-30 -9.99810216e-30 -2.97411366e-30] [-3.99924086e-30 1.99962043e-30 -5.92028067e-48] [-2.49952554e-30 2.99943065e-30 -2.23058524e-30] [-7.49857662e-31 3.99924086e-30 -4.46117049e-30] [-4.74909853e-30 1.19977226e-29 -3.55216840e-47] [-2.87445437e-30 -1.19977226e-29 3.55216840e-47] [ 2.31601191e-48 -1.36497487e-26 6.19363484e-09] [-2.49952554e-30 -1.36257533e-26 6.19363484e-09] [ 2.19958248e-29 -1.36257533e-26 6.19363484e-09] [-1.69967737e-29 -1.36457495e-26 6.19363484e-09] [ 6.99867151e-30 1.36337517e-26 -6.19363484e-09] [-7.99848173e-30 1.36337517e-26 -6.19363484e-09] [-2.39954452e-29 1.36337517e-26 -6.19363484e-09] [-1.57470109e-29 1.36657457e-26 -6.19363484e-09] [ 3.99924086e-30 3.74851768e-27 -1.72187714e-09] [ 5.87388502e-30 3.80850629e-27 -1.72187714e-09] [-3.39935473e-29 3.79650857e-27 -1.72187714e-09] [-9.99810216e-30 3.79050971e-27 -1.72187714e-09] [-2.74947809e-30 -3.74851768e-27 1.72187714e-09] [-4.99905108e-31 -3.84849870e-27 1.72187714e-09] [ 2.19958248e-29 -3.79650857e-27 1.72187714e-09] [-7.99848173e-30 -3.79850819e-27 1.72187714e-09]] stress = [-7.18673194e-11 -7.18673194e-11 2.45789372e-10 9.17393331e-27 -5.15912667e-33 -1.99554337e-49] energy per atom = -24.09973729661787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0