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 16:01:18 83.447838 216.497805 BFGS: 1 16:01:18 64.283197 194.091642 BFGS: 2 16:01:18 46.307333 177.366802 BFGS: 3 16:01:18 35.832053 156.391834 BFGS: 4 16:01:18 21.259884 141.502126 BFGS: 5 16:01:18 11.041026 133.476210 BFGS: 6 16:01:18 3.577959 119.938931 BFGS: 7 16:01:18 -6.053734 111.903850 BFGS: 8 16:01:18 -15.276581 101.016011 BFGS: 9 16:01:18 -23.986303 91.369826 BFGS: 10 16:01:18 -31.752086 82.811485 BFGS: 11 16:01:18 -38.333895 75.682816 BFGS: 12 16:01:18 -43.629133 70.102563 BFGS: 13 16:01:18 -47.960648 65.717703 BFGS: 14 16:01:18 -51.559745 62.279834 BFGS: 15 16:01:18 -54.610564 59.568997 BFGS: 16 16:01:18 -57.240089 57.469243 BFGS: 17 16:01:18 -59.577506 55.824991 BFGS: 18 16:01:18 -61.730461 54.462669 BFGS: 19 16:01:19 -63.892058 53.139256 BFGS: 20 16:01:19 -66.095199 51.831224 BFGS: 21 16:01:19 -68.283871 50.562578 BFGS: 22 16:01:19 -70.449934 49.290372 BFGS: 23 16:01:19 -72.531872 47.970130 BFGS: 24 16:01:19 -74.398335 46.527366 BFGS: 25 16:01:19 -75.822105 44.813708 BFGS: 26 16:01:19 -76.503205 42.484601 BFGS: 27 16:01:19 -76.617867 40.765973 BFGS: 28 16:01:19 -76.758657 42.579947 BFGS: 29 16:01:19 -76.945215 44.237804 BFGS: 30 16:01:19 -77.461375 46.694383 BFGS: 31 16:01:19 -78.375203 48.188914 BFGS: 32 16:01:19 -79.640662 48.099534 BFGS: 33 16:01:19 -81.239381 46.513306 BFGS: 34 16:01:19 -83.103070 43.656611 BFGS: 35 16:01:19 -85.141356 39.774195 BFGS: 36 16:01:19 -87.255594 35.099112 BFGS: 37 16:01:19 -89.309038 29.957185 BFGS: 38 16:01:19 -90.949570 25.350393 BFGS: 39 16:01:19 -92.265428 21.226172 BFGS: 40 16:01:19 -93.318619 17.538581 BFGS: 41 16:01:19 -94.154322 14.240990 BFGS: 42 16:01:19 -94.807693 11.295685 BFGS: 43 16:01:19 -95.307658 8.667134 BFGS: 44 16:01:19 -95.678453 6.323375 BFGS: 45 16:01:19 -95.940234 4.235406 BFGS: 46 16:01:19 -96.110050 2.383410 BFGS: 47 16:01:19 -96.201799 1.568482 BFGS: 48 16:01:19 -96.226876 1.121539 BFGS: 49 16:01:19 -96.236253 0.698397 BFGS: 50 16:01:19 -96.243228 0.280082 BFGS: 51 16:01:19 -96.244776 0.100069 BFGS: 52 16:01:19 -96.244951 0.022185 BFGS: 53 16:01:19 -96.244956 0.009300 BFGS: 54 16:01:20 -96.244957 0.002270 BFGS: 55 16:01:20 -96.244957 0.000318 BFGS: 56 16:01:20 -96.244957 0.000052 BFGS: 57 16:01:20 -96.244957 0.000020 BFGS: 58 16:01:20 -96.244957 0.000006 BFGS: 59 16:01:20 -96.244957 0.000002 BFGS: 60 16:01:20 -96.244957 0.000001 BFGS: 61 16:01:20 -96.244957 0.000000 BFGS: 62 16:01:20 -96.244957 0.000000 BFGS: 63 16:01:20 -96.244957 0.000000 BFGS: 64 16:01:20 -96.244957 0.000000 BFGS: 65 16:01:20 -96.244957 0.000000 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 9.74132169e-35 5.00000000e-01] [3.88782512e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.707410767029671, 0.0, 0.0], [0.0, 4.5861065396289336, 2.416888055673688e-35], [0.0, -5.162595032189811e-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