element(s): ['Al', 'C'] AFLOW prototype label: A4B3_hR7_166_2c_ac Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3544538', '7.492051', '0.70650219', '0.87016163', '0.78319433'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'C', 'C'] representative atom coordinates = [[0. 0. 0.70650219] [0. 0. 0.87016163] [0. 0. 0. ] [0. 0. 0.78319433]] spacegroup = 166 cell = [[3.3545, 0, 0], [-1.67725, 2.9050822169949, 0], [0, 0, 25.1317]] ========================================= Step Time Energy fmax BFGS: 0 18:29:02 -115.350948 1.5650 BFGS: 1 18:29:02 -115.536828 1.5305 BFGS: 2 18:29:02 -115.760344 1.5825 BFGS: 3 18:29:02 -115.866992 1.5518 BFGS: 4 18:29:02 -115.942630 1.4900 BFGS: 5 18:29:02 -116.009832 1.4159 BFGS: 6 18:29:02 -116.074576 1.3361 BFGS: 7 18:29:02 -116.138359 1.2532 BFGS: 8 18:29:02 -116.201289 1.1682 BFGS: 9 18:29:02 -116.262960 1.0812 BFGS: 10 18:29:02 -116.322740 0.9926 BFGS: 11 18:29:02 -116.379904 0.9022 BFGS: 12 18:29:02 -116.433713 0.8105 BFGS: 13 18:29:02 -116.483479 0.7176 BFGS: 14 18:29:02 -116.529569 0.6669 BFGS: 15 18:29:02 -116.574432 0.6274 BFGS: 16 18:29:02 -116.617949 0.5896 BFGS: 17 18:29:02 -116.659747 0.5532 BFGS: 18 18:29:02 -116.699491 0.5183 BFGS: 19 18:29:02 -116.736894 0.4845 BFGS: 20 18:29:02 -116.771724 0.4518 BFGS: 21 18:29:02 -116.803805 0.4201 BFGS: 22 18:29:02 -116.833015 0.3893 BFGS: 23 18:29:02 -116.859285 0.3594 BFGS: 24 18:29:02 -116.882592 0.3303 BFGS: 25 18:29:02 -116.902963 0.3020 BFGS: 26 18:29:02 -116.920466 0.2744 BFGS: 27 18:29:02 -116.935215 0.2476 BFGS: 28 18:29:02 -116.947372 0.2215 BFGS: 29 18:29:02 -116.957157 0.1962 BFGS: 30 18:29:02 -116.964866 0.2000 BFGS: 31 18:29:02 -116.970904 0.2200 BFGS: 32 18:29:02 -116.975835 0.2385 BFGS: 33 18:29:03 -116.980408 0.2549 BFGS: 34 18:29:03 -116.985436 0.2689 BFGS: 35 18:29:03 -116.991532 0.2803 BFGS: 36 18:29:03 -116.999009 0.2890 BFGS: 37 18:29:03 -117.007957 0.2951 BFGS: 38 18:29:03 -117.018341 0.2989 BFGS: 39 18:29:03 -117.030062 0.3003 BFGS: 40 18:29:03 -117.042975 0.2996 BFGS: 41 18:29:03 -117.056901 0.2968 BFGS: 42 18:29:03 -117.071633 0.2921 BFGS: 43 18:29:03 -117.086934 0.2854 BFGS: 44 18:29:03 -117.102549 0.2770 BFGS: 45 18:29:03 -117.118215 0.2669 BFGS: 46 18:29:03 -117.133671 0.2553 BFGS: 47 18:29:03 -117.148674 0.2424 BFGS: 48 18:29:03 -117.163006 0.2282 BFGS: 49 18:29:03 -117.176484 0.2129 BFGS: 50 18:29:03 -117.188963 0.1967 BFGS: 51 18:29:03 -117.200336 0.1797 BFGS: 52 18:29:03 -117.210531 0.1620 BFGS: 53 18:29:03 -117.218951 0.1631 BFGS: 54 18:29:03 -117.226707 0.1879 BFGS: 55 18:29:03 -117.236483 0.1348 BFGS: 56 18:29:03 -117.242845 0.1275 BFGS: 57 18:29:03 -117.246423 0.0976 BFGS: 58 18:29:03 -117.252860 0.0838 BFGS: 59 18:29:03 -117.256082 0.0642 BFGS: 60 18:29:03 -117.258059 0.0429 BFGS: 61 18:29:03 -117.258948 0.0340 BFGS: 62 18:29:03 -117.259301 0.0145 BFGS: 63 18:29:03 -117.259380 0.0035 BFGS: 64 18:29:03 -117.259386 0.0010 BFGS: 65 18:29:03 -117.259387 0.0007 BFGS: 66 18:29:03 -117.259387 0.0004 BFGS: 67 18:29:03 -117.259387 0.0001 BFGS: 68 18:29:03 -117.259387 0.0000 BFGS: 69 18:29:03 -117.259387 0.0000 BFGS: 70 18:29:03 -117.259387 0.0000 BFGS: 71 18:29:03 -117.259387 0.0000 BFGS: 72 18:29:03 -117.259387 0.0000 Minimization converged after 72 steps. Maximum force component: 1.703674681075944e-09 eV/Angstrom Maximum stress component: 7.674243166106124e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 7.05143876e-01] [7.40848627e-17 1.57836143e-17 2.94856124e-01] [6.66666667e-01 3.33333333e-01 3.84772090e-02] [6.66666667e-01 3.33333333e-01 6.28189458e-01] [3.33333333e-01 6.66666667e-01 3.71810542e-01] [3.33333333e-01 6.66666667e-01 9.61522791e-01] [0.00000000e+00 0.00000000e+00 8.73696525e-01] [8.03393665e-17 2.82926219e-17 1.26303475e-01] [6.66666667e-01 3.33333333e-01 2.07029858e-01] [6.66666667e-01 3.33333333e-01 4.59636809e-01] [3.33333333e-01 6.66666667e-01 5.40363191e-01] [3.33333333e-01 6.66666667e-01 7.92970142e-01] [8.53013448e-17 3.82165785e-17 3.96509581e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 0.00000000e+00 7.77020772e-01] [7.70157739e-17 2.16454367e-17 2.22979228e-01] [6.66666667e-01 3.33333333e-01 1.10354105e-01] [6.66666667e-01 3.33333333e-01 5.56312562e-01] [3.33333333e-01 6.66666667e-01 4.43687438e-01] [3.33333333e-01 6.66666667e-01 8.89645895e-01]] cellpar = Cell([[3.3166544322214064, 2.451210707669835e-17, 2.1325733020060146e-15], [-1.6583272161107032, 2.8723069938779964, -1.9531256798121042e-15], [1.6465714745398692e-14, -7.935390552006621e-15, 28.50531588677318]]) forces = [[-9.84104928e-25 4.74273876e-25 -1.70367468e-09] [ 9.84105019e-25 -4.74273782e-25 1.70367468e-09] [-9.84104928e-25 4.74273813e-25 -1.70367468e-09] [ 9.84105019e-25 -4.74273782e-25 1.70367468e-09] [-9.84104946e-25 4.74273908e-25 -1.70367468e-09] [ 9.84105046e-25 -4.74273750e-25 1.70367468e-09] [-6.70943628e-25 3.23350716e-25 -1.16153208e-09] [ 6.70943628e-25 -3.23350841e-25 1.16153208e-09] [-6.70943628e-25 3.23350841e-25 -1.16153208e-09] [ 6.70943519e-25 -3.23350716e-25 1.16153208e-09] [-6.70943555e-25 3.23350716e-25 -1.16153208e-09] [ 6.70943700e-25 -3.23350841e-25 1.16153208e-09] [ 1.36269741e-32 2.36026114e-32 -1.22974301e-30] [ 3.63385975e-32 3.14701485e-32 -9.36947054e-31] [ 1.36269741e-32 2.36026114e-32 -1.24926274e-30] [-2.71953335e-25 1.31063545e-25 -4.70803035e-10] [ 2.71953081e-25 -1.31063356e-25 4.70803035e-10] [-2.71952936e-25 1.31063608e-25 -4.70803035e-10] [ 2.71953226e-25 -1.31063356e-25 4.70803035e-10] [-2.71953008e-25 1.31063734e-25 -4.70803035e-10] [ 2.71953299e-25 -1.31063482e-25 4.70803035e-10]] stress = [ 2.90238726e-11 2.90238726e-11 7.67424317e-11 3.17743534e-26 -6.61098143e-26 -4.54257154e-26] energy per atom = -5.583780325450811 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0