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 15:42:56 -115.350948 1.564989 BFGS: 1 15:42:56 -115.536828 1.530536 BFGS: 2 15:42:57 -115.760344 1.582469 BFGS: 3 15:42:57 -115.866992 1.551845 BFGS: 4 15:42:57 -115.942630 1.490029 BFGS: 5 15:42:57 -116.009832 1.415854 BFGS: 6 15:42:57 -116.074576 1.336087 BFGS: 7 15:42:57 -116.138359 1.253220 BFGS: 8 15:42:57 -116.201289 1.168163 BFGS: 9 15:42:57 -116.262960 1.081234 BFGS: 10 15:42:57 -116.322740 0.992558 BFGS: 11 15:42:57 -116.379904 0.902250 BFGS: 12 15:42:57 -116.433713 0.810497 BFGS: 13 15:42:57 -116.483479 0.717592 BFGS: 14 15:42:57 -116.529569 0.666901 BFGS: 15 15:42:57 -116.574432 0.627394 BFGS: 16 15:42:57 -116.617949 0.589573 BFGS: 17 15:42:57 -116.659747 0.553248 BFGS: 18 15:42:57 -116.699491 0.518261 BFGS: 19 15:42:57 -116.736894 0.484481 BFGS: 20 15:42:57 -116.771724 0.451796 BFGS: 21 15:42:57 -116.803805 0.420112 BFGS: 22 15:42:57 -116.833015 0.389349 BFGS: 23 15:42:57 -116.859285 0.359444 BFGS: 24 15:42:58 -116.882592 0.330345 BFGS: 25 15:42:58 -116.902963 0.302014 BFGS: 26 15:42:58 -116.920466 0.274430 BFGS: 27 15:42:58 -116.935215 0.247586 BFGS: 28 15:42:58 -116.947372 0.221491 BFGS: 29 15:42:58 -116.957157 0.196185 BFGS: 30 15:42:58 -116.964866 0.200049 BFGS: 31 15:42:58 -116.970904 0.220035 BFGS: 32 15:42:58 -116.975835 0.238470 BFGS: 33 15:42:58 -116.980408 0.254911 BFGS: 34 15:42:58 -116.985436 0.268921 BFGS: 35 15:42:58 -116.991532 0.280270 BFGS: 36 15:42:58 -116.999009 0.288963 BFGS: 37 15:42:58 -117.007957 0.295112 BFGS: 38 15:42:58 -117.018341 0.298854 BFGS: 39 15:42:58 -117.030062 0.300317 BFGS: 40 15:42:58 -117.042975 0.299606 BFGS: 41 15:42:58 -117.056901 0.296820 BFGS: 42 15:42:58 -117.071633 0.292051 BFGS: 43 15:42:58 -117.086934 0.285400 BFGS: 44 15:42:58 -117.102549 0.276979 BFGS: 45 15:42:59 -117.118215 0.266911 BFGS: 46 15:42:59 -117.133671 0.255331 BFGS: 47 15:42:59 -117.148674 0.242382 BFGS: 48 15:42:59 -117.163006 0.228208 BFGS: 49 15:42:59 -117.176484 0.212950 BFGS: 50 15:42:59 -117.188963 0.196741 BFGS: 51 15:42:59 -117.200336 0.179708 BFGS: 52 15:42:59 -117.210531 0.161965 BFGS: 53 15:42:59 -117.218951 0.163057 BFGS: 54 15:42:59 -117.226707 0.187862 BFGS: 55 15:42:59 -117.236483 0.134823 BFGS: 56 15:42:59 -117.242845 0.127453 BFGS: 57 15:42:59 -117.246423 0.097624 BFGS: 58 15:42:59 -117.252860 0.083759 BFGS: 59 15:42:59 -117.256082 0.064162 BFGS: 60 15:42:59 -117.258059 0.042907 BFGS: 61 15:42:59 -117.258948 0.034011 BFGS: 62 15:42:59 -117.259301 0.014502 BFGS: 63 15:42:59 -117.259380 0.003453 BFGS: 64 15:42:59 -117.259386 0.001035 BFGS: 65 15:42:59 -117.259387 0.000658 BFGS: 66 15:42:59 -117.259387 0.000391 BFGS: 67 15:42:59 -117.259387 0.000092 BFGS: 68 15:42:59 -117.259387 0.000016 BFGS: 69 15:42:59 -117.259387 0.000003 BFGS: 70 15:42:59 -117.259387 0.000000 BFGS: 71 15:42:59 -117.259387 0.000000 BFGS: 72 15:42:59 -117.259387 0.000000 Minimization converged after 72 steps. Maximum force component: 1.7036665758696232e-09 eV/Angstrom Maximum stress component: 7.674057389247601e-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 0.00000000e+00] [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([[3.3166544322214087, 4.2391798742317456e-17, 3.2040960065185964e-15], [-1.6583272161107043, 2.8723069938779946, -3.02464838432473e-15], [2.5145839318476505e-14, -1.2946862810872973e-14, 28.505315886773154]]) forces = [[-1.50288211e-24 7.73790270e-25 -1.70366658e-09] [ 1.50288207e-24 -7.73790428e-25 1.70366658e-09] [-1.50288205e-24 7.73790325e-25 -1.70366658e-09] [ 1.50288205e-24 -7.73790412e-25 1.70366658e-09] [-1.50288203e-24 7.73790318e-25 -1.70366658e-09] [ 1.50288202e-24 -7.73790318e-25 1.70366658e-09] [-1.02463913e-24 5.27557038e-25 -1.16153053e-09] [ 1.02463913e-24 -5.27557038e-25 1.16153053e-09] [-1.02463913e-24 5.27557038e-25 -1.16153053e-09] [ 1.02463913e-24 -5.27557038e-25 1.16153053e-09] [-1.02463910e-24 5.27556975e-25 -1.16153053e-09] [ 1.02463921e-24 -5.27557038e-25 1.16153053e-09] [ 5.45078962e-32 -3.14701485e-32 1.46397977e-32] [ 3.63385975e-32 4.64461566e-49 3.51053622e-47] [ 5.45078962e-32 -3.14701485e-32 1.95197303e-32] [-4.15311603e-25 2.13831723e-25 -4.70797850e-10] [ 4.15311676e-25 -2.13831723e-25 4.70797850e-10] [-4.15311385e-25 2.13831723e-25 -4.70797850e-10] [ 4.15311785e-25 -2.13831912e-25 4.70797850e-10] [-4.15311712e-25 2.13831912e-25 -4.70797850e-10] [ 4.15311603e-25 -2.13831723e-25 4.70797850e-10]] stress = [ 2.90235789e-11 2.90235789e-11 7.67405739e-11 5.11904330e-26 -9.97392276e-26 -9.05034880e-27] energy per atom = -5.583780325450807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0