element(s): ['O', 'Ta'] AFLOW prototype label: A5B2_oP7_47_afgj_bc Parameter names: ['a', 'b/a', 'c/a', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5473', '0.59624578', '0.56713454', '0.67967584'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5 ] [0.67967584 0. 0.5 ] [0.5 0. 0. ] [0. 0. 0.5 ]] spacegroup = 47 cell = [[6.5473, 0, 0], [0, 3.9038, 0], [0, 0, 3.7132]] ========================================= Step Time Energy fmax BFGS: 0 18:14:09 83.447838 216.4978 BFGS: 1 18:14:09 64.283197 194.0916 BFGS: 2 18:14:09 46.307333 177.3668 BFGS: 3 18:14:09 35.832053 156.3918 BFGS: 4 18:14:09 21.259884 141.5021 BFGS: 5 18:14:10 11.041026 133.4762 BFGS: 6 18:14:10 3.577959 119.9389 BFGS: 7 18:14:10 -6.053734 111.9038 BFGS: 8 18:14:10 -15.276581 101.0160 BFGS: 9 18:14:10 -23.986303 91.3698 BFGS: 10 18:14:10 -31.752086 82.8115 BFGS: 11 18:14:11 -38.333895 75.6828 BFGS: 12 18:14:11 -43.629133 70.1026 BFGS: 13 18:14:11 -47.960648 65.7177 BFGS: 14 18:14:11 -51.559745 62.2798 BFGS: 15 18:14:11 -54.610564 59.5690 BFGS: 16 18:14:11 -57.240089 57.4692 BFGS: 17 18:14:11 -59.577506 55.8250 BFGS: 18 18:14:11 -61.730461 54.4627 BFGS: 19 18:14:12 -63.892058 53.1393 BFGS: 20 18:14:12 -66.095199 51.8312 BFGS: 21 18:14:12 -68.283871 50.5626 BFGS: 22 18:14:12 -70.449934 49.2904 BFGS: 23 18:14:12 -72.531872 47.9701 BFGS: 24 18:14:12 -74.398335 46.5274 BFGS: 25 18:14:12 -75.822105 44.8137 BFGS: 26 18:14:12 -76.503205 42.4846 BFGS: 27 18:14:12 -76.617867 40.7660 BFGS: 28 18:14:12 -76.758657 42.5799 BFGS: 29 18:14:12 -76.945215 44.2378 BFGS: 30 18:14:12 -77.461375 46.6944 BFGS: 31 18:14:13 -78.375203 48.1889 BFGS: 32 18:14:13 -79.640662 48.0995 BFGS: 33 18:14:13 -81.239381 46.5133 BFGS: 34 18:14:13 -83.103070 43.6566 BFGS: 35 18:14:13 -85.141356 39.7742 BFGS: 36 18:14:13 -87.255594 35.0991 BFGS: 37 18:14:13 -89.309038 29.9572 BFGS: 38 18:14:13 -90.949570 25.3504 BFGS: 39 18:14:13 -92.265428 21.2262 BFGS: 40 18:14:13 -93.318619 17.5386 BFGS: 41 18:14:13 -94.154322 14.2410 BFGS: 42 18:14:14 -94.807693 11.2957 BFGS: 43 18:14:14 -95.307658 8.6671 BFGS: 44 18:14:14 -95.678453 6.3234 BFGS: 45 18:14:14 -95.940234 4.2354 BFGS: 46 18:14:14 -96.110050 2.3834 BFGS: 47 18:14:14 -96.201799 1.5685 BFGS: 48 18:14:14 -96.226876 1.1215 BFGS: 49 18:14:14 -96.236253 0.6984 BFGS: 50 18:14:14 -96.243228 0.2801 BFGS: 51 18:14:14 -96.244776 0.1001 BFGS: 52 18:14:14 -96.244951 0.0222 BFGS: 53 18:14:14 -96.244956 0.0093 BFGS: 54 18:14:15 -96.244957 0.0023 BFGS: 55 18:14:15 -96.244957 0.0003 BFGS: 56 18:14:15 -96.244957 0.0001 BFGS: 57 18:14:15 -96.244957 0.0000 BFGS: 58 18:14:15 -96.244957 0.0000 BFGS: 59 18:14:15 -96.244957 0.0000 BFGS: 60 18:14:15 -96.244957 0.0000 BFGS: 61 18:14:15 -96.244957 0.0000 BFGS: 62 18:14:16 -96.244957 0.0000 BFGS: 63 18:14:16 -96.244957 0.0000 BFGS: 64 18:14:16 -96.244957 0.0000 BFGS: 65 18:14:16 -96.244957 0.0000 Minimization converged after 65 steps. Maximum force component: 5.603635057057146e-09 eV/Angstrom Maximum stress component: 4.047308963323396e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [6.11217488e-01 0.00000000e+00 5.00000000e-01] [3.88782512e-01 3.10382079e-33 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.33118414e-51 5.00000000e-01]] cellpar = Cell([[5.707410767029671, 0.0, 0.0], [0.0, 4.5861065396289336, -8.31799362576133e-36], [0.0, 2.734435629557322e-35, 4.499883601728596]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.60363506e-09 0.00000000e+00 0.00000000e+00] [-5.60363506e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.04730896e-11 1.37550574e-11 -2.34971283e-11 -2.38910387e-33 0.00000000e+00 0.00000000e+00] energy per atom = -13.749279591516467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0