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 16:11:26 -383.814050 24.719788 BFGS: 1 16:11:26 -387.303299 24.749536 BFGS: 2 16:11:26 -390.650425 24.771276 BFGS: 3 16:11:27 -393.902441 24.797020 BFGS: 4 16:11:27 -397.092677 24.820301 BFGS: 5 16:11:27 -400.240346 24.842275 BFGS: 6 16:11:27 -403.359336 24.860986 BFGS: 7 16:11:27 -406.458796 24.878617 BFGS: 8 16:11:27 -409.543923 24.887990 BFGS: 9 16:11:28 -412.618670 24.915490 BFGS: 10 16:11:28 -415.689311 24.910995 BFGS: 11 16:11:28 -418.752379 24.897631 BFGS: 12 16:11:28 -421.807622 24.875577 BFGS: 13 16:11:28 -424.854537 24.844343 BFGS: 14 16:11:29 -427.892926 24.816783 BFGS: 15 16:11:29 -430.924225 24.792475 BFGS: 16 16:11:29 -433.942762 24.734638 BFGS: 17 16:11:29 -436.951492 24.666561 BFGS: 18 16:11:30 -439.955001 24.615021 BFGS: 19 16:11:30 -442.943387 24.527809 BFGS: 20 16:11:30 -445.920251 24.431455 BFGS: 21 16:11:30 -448.884736 24.324319 BFGS: 22 16:11:31 -451.837080 24.223755 BFGS: 23 16:11:31 -454.776433 24.095094 BFGS: 24 16:11:31 -457.702578 23.962648 BFGS: 25 16:11:31 -460.612772 23.810438 BFGS: 26 16:11:32 -463.509475 23.663432 BFGS: 27 16:11:32 -466.387494 23.483578 BFGS: 28 16:11:32 -469.252134 23.323186 BFGS: 29 16:11:32 -472.096015 23.120391 BFGS: 30 16:11:32 -474.924820 22.941323 BFGS: 31 16:11:33 -477.734273 22.725139 BFGS: 32 16:11:33 -480.525885 22.515349 BFGS: 33 16:11:33 -483.296481 22.284297 BFGS: 34 16:11:33 -486.047218 22.052750 BFGS: 35 16:11:34 -488.776161 21.805013 BFGS: 36 16:11:34 -491.483663 21.554038 BFGS: 37 16:11:34 -494.168297 21.289142 BFGS: 38 16:11:34 -496.830098 21.020210 BFGS: 39 16:11:34 -499.468040 20.739201 BFGS: 40 16:11:35 -502.088372 20.450770 BFGS: 41 16:11:35 -504.683434 20.153675 BFGS: 42 16:11:35 -507.252646 19.849085 BFGS: 43 16:11:35 -509.795325 19.536035 BFGS: 44 16:11:35 -512.310911 19.216079 BFGS: 45 16:11:35 -514.798710 18.887606 BFGS: 46 16:11:36 -517.258200 18.553106 BFGS: 47 16:11:36 -519.688646 18.209412 BFGS: 48 16:11:36 -522.089588 17.861406 BFGS: 49 16:11:36 -524.463810 17.561810 BFGS: 50 16:11:36 -526.805678 17.202701 BFGS: 51 16:11:36 -529.119068 17.504346 BFGS: 52 16:11:36 -531.400418 17.962015 BFGS: 53 16:11:37 -533.649856 18.392283 BFGS: 54 16:11:37 -535.865771 18.803636 BFGS: 55 16:11:37 -538.047297 19.211934 BFGS: 56 16:11:37 -540.194178 19.523621 BFGS: 57 16:11:37 -542.306022 19.917529 BFGS: 58 16:11:38 -544.382280 20.146411 BFGS: 59 16:11:38 -546.418361 20.447506 BFGS: 60 16:11:38 -548.415364 20.640025 BFGS: 61 16:11:38 -550.371498 20.831315 BFGS: 62 16:11:39 -552.285418 20.951490 BFGS: 63 16:11:39 -554.155929 21.039534 BFGS: 64 16:11:39 -555.981024 21.064540 BFGS: 65 16:11:40 -557.758662 21.042985 BFGS: 66 16:11:40 -559.487823 20.956582 BFGS: 67 16:11:40 -561.166714 20.814068 BFGS: 68 16:11:40 -562.790615 20.601861 BFGS: 69 16:11:41 -564.356759 20.324194 BFGS: 70 16:11:41 -565.861821 19.969327 BFGS: 71 16:11:41 -567.302466 19.540607 BFGS: 72 16:11:42 -568.674759 19.025257 BFGS: 73 16:11:42 -569.975260 18.429708 BFGS: 74 16:11:42 -571.202619 17.745264 BFGS: 75 16:11:43 -572.346959 16.963077 BFGS: 76 16:11:43 -573.404740 16.069417 BFGS: 77 16:11:43 -574.370696 15.072837 BFGS: 78 16:11:44 -575.239826 13.940520 BFGS: 79 16:11:44 -576.004558 12.704519 BFGS: 80 16:11:44 -576.657335 11.273032 BFGS: 81 16:11:44 -577.193025 9.768902 BFGS: 82 16:11:45 -577.600779 7.882483 BFGS: 83 16:11:45 -577.878294 6.178609 BFGS: 84 16:11:46 -578.003127 3.124746 BFGS: 85 16:11:46 -578.063943 2.803687 BFGS: 86 16:11:46 -578.135144 2.506354 BFGS: 87 16:11:47 -578.298501 1.445702 BFGS: 88 16:11:47 -578.380482 0.460862 BFGS: 89 16:11:47 -578.392043 0.084395 BFGS: 90 16:11:48 -578.392096 0.093211 BFGS: 91 16:11:48 -578.392360 0.116794 BFGS: 92 16:11:48 -578.392751 0.123251 BFGS: 93 16:11:49 -578.393301 0.093553 BFGS: 94 16:11:49 -578.393617 0.041618 BFGS: 95 16:11:50 -578.393690 0.008992 BFGS: 96 16:11:50 -578.393695 0.000681 BFGS: 97 16:11:51 -578.393695 0.000082 BFGS: 98 16:11:51 -578.393695 0.000004 BFGS: 99 16:11:51 -578.393695 0.000000 BFGS: 100 16:11:52 -578.393695 0.000000 Minimization converged after 100 steps. Maximum force component: 6.193747264332212e-09 eV/Angstrom Maximum stress component: 2.4577550805569285e-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 = [[0.00000000e+00 0.00000000e+00 2.41839820e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.88078876e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.14299698e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 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 0.00000000e+00 6.46555221e-01] [5.00000000e-01 0.00000000e+00 8.53444779e-01] [0.00000000e+00 5.00000000e-01 3.53444779e-01] [5.00000000e-01 5.00000000e-01 6.03444779e-01] [0.00000000e+00 0.00000000e+00 1.03444779e-01] [0.00000000e+00 0.00000000e+00 3.06660517e-01] [5.00000000e-01 5.00000000e-01 8.06660517e-01] [0.00000000e+00 5.00000000e-01 5.56660517e-01] [5.00000000e-01 0.00000000e+00 5.66605169e-02] [5.00000000e-01 0.00000000e+00 4.43339483e-01] [3.63737579e-34 5.00000000e-01 9.43339483e-01] [5.00000000e-01 5.00000000e-01 1.93339483e-01] [2.05113415e-32 0.00000000e+00 6.93339483e-01]] cellpar = Cell([[2.5348200409413684, 1.1049282230361404e-36, -1.328850869983076e-34], [2.1709338721456967e-36, 2.5348200409413764, -6.255019144102438e-17], [-3.221165473859248e-33, -2.901442623701505e-16, 15.080547861035464]]) forces = [[ 3.74928831e-30 7.99848173e-30 -4.16375912e-29] [ 2.99943065e-30 -5.99886130e-30 -7.13787278e-29] [ 1.64968686e-29 -1.79965839e-29 2.37929093e-29] [ 4.99905108e-30 -6.99867151e-30 -5.94822732e-30] [-4.99905108e-31 3.49933576e-30 1.11529262e-30] [-4.06172900e-31 -4.99905108e-30 1.23358502e-46] [ 2.49952554e-30 1.08954335e-66 -1.31034813e-64] [ 6.49876640e-30 2.83281270e-66 -3.40690513e-64] [ 2.99943065e-29 -1.19170446e-25 6.19374726e-09] [ 1.99962043e-30 -1.19147451e-25 6.19374726e-09] [-5.99886130e-30 -1.19193442e-25 6.19374726e-09] [-1.39973430e-29 -1.19057468e-25 6.19374726e-09] [-3.19939269e-29 1.19161448e-25 -6.19374726e-09] [-3.99924086e-30 1.19143451e-25 -6.19374726e-09] [-6.99867151e-30 1.19169447e-25 -6.19374726e-09] [-1.09979124e-29 1.19177445e-25 -6.19374726e-09] [-9.99810216e-31 3.31486429e-26 -1.72168778e-09] [ 4.99905108e-31 3.31286467e-26 -1.72168778e-09] [-3.99924086e-30 3.31206482e-26 -1.72168778e-09] [-2.19958248e-29 3.31231477e-26 -1.72168778e-09] [-6.49876640e-30 -3.31086504e-26 1.72168778e-09] [-4.62412225e-30 -3.31126497e-26 1.72168778e-09] [-2.99943065e-29 -3.31246474e-26 1.72168778e-09] [-3.59931678e-29 -3.31306463e-26 1.72168778e-09]] stress = [-7.18827633e-11 -7.18827633e-11 2.45775508e-10 1.15785431e-25 7.73869000e-33 3.43666873e-48] energy per atom = -24.099737296617903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0