element(s): ['Al', 'Ti'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8731', '2.2419509'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.8731, 0, 0], [0, 3.8731, 0], [0, 0, 8.6833]] ========================================= Step Time Energy fmax BFGS: 0 15:27:50 -103.689365 16.711532 BFGS: 1 15:27:50 -105.508005 16.667572 BFGS: 2 15:27:50 -107.195581 16.583240 BFGS: 3 15:27:50 -108.756040 16.453231 BFGS: 4 15:27:50 -110.204190 16.257668 BFGS: 5 15:27:50 -111.553285 16.006254 BFGS: 6 15:27:50 -112.813666 15.719142 BFGS: 7 15:27:50 -113.994575 15.369339 BFGS: 8 15:27:50 -115.102591 14.956517 BFGS: 9 15:27:50 -116.140591 14.517229 BFGS: 10 15:27:50 -117.110887 13.990805 BFGS: 11 15:27:50 -118.017714 13.403224 BFGS: 12 15:27:50 -118.863775 12.781791 BFGS: 13 15:27:50 -119.647628 12.065489 BFGS: 14 15:27:50 -120.370035 11.279428 BFGS: 15 15:27:50 -121.030036 10.442579 BFGS: 16 15:27:50 -121.626058 9.509450 BFGS: 17 15:27:50 -122.157265 8.547638 BFGS: 18 15:27:50 -122.620363 7.456641 BFGS: 19 15:27:50 -123.012494 6.280178 BFGS: 20 15:27:50 -123.330433 5.015977 BFGS: 21 15:27:50 -123.570890 3.663196 BFGS: 22 15:27:50 -123.730833 2.224182 BFGS: 23 15:27:50 -123.808258 0.710472 BFGS: 24 15:27:50 -123.816777 0.219826 BFGS: 25 15:27:50 -123.817332 0.183632 BFGS: 26 15:27:50 -123.818828 0.002392 BFGS: 27 15:27:50 -123.818828 0.007705 BFGS: 28 15:27:50 -123.818828 0.009614 BFGS: 29 15:27:50 -123.818829 0.004407 BFGS: 30 15:27:50 -123.818829 0.004313 BFGS: 31 15:27:50 -123.818830 0.001968 BFGS: 32 15:27:50 -123.818830 0.000779 BFGS: 33 15:27:50 -123.818830 0.000066 BFGS: 34 15:27:50 -123.818830 0.000005 BFGS: 35 15:27:50 -123.818830 0.000000 BFGS: 36 15:27:50 -123.818830 0.000000 Minimization converged after 36 steps. Maximum force component: 5.836081004657374e-30 eV/Angstrom Maximum stress component: 4.510850174097494e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.32951113e-32 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.99426669e-32 7.50000000e-01] [0.00000000e+00 2.65902226e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.708416237008773, -1.1676598307616412e-35, 6.056847763004222e-32], [1.52433950488529e-36, 3.7084162370087745, 1.0022487177957586e-16], [2.239593907712299e-32, 2.3065133028130264e-16, 7.398111588534488]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.32501600e-62 -7.31356147e-31 4.37706075e-30] [-8.83349008e-63 3.65678074e-31 -2.91804050e-30] [-4.96862209e-63 7.31356147e-31 -1.64139778e-30] [-1.76675814e-62 -7.31356147e-31 -5.83608100e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.13139118e-10 -4.13139118e-10 -4.51085017e-10 2.75735756e-26 1.34782145e-32 -1.50393646e-48] energy per atom = -15.477353737975404 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0