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 11:58:41 -103.689365 16.711532 BFGS: 1 11:58:42 -105.508005 16.667572 BFGS: 2 11:58:42 -107.195581 16.583240 BFGS: 3 11:58:42 -108.756040 16.453231 BFGS: 4 11:58:42 -110.204190 16.257668 BFGS: 5 11:58:43 -111.553285 16.006254 BFGS: 6 11:58:43 -112.813666 15.719142 BFGS: 7 11:58:43 -113.994575 15.369339 BFGS: 8 11:58:44 -115.102591 14.956517 BFGS: 9 11:58:44 -116.140591 14.517229 BFGS: 10 11:58:44 -117.110887 13.990805 BFGS: 11 11:58:44 -118.017714 13.403224 BFGS: 12 11:58:45 -118.863775 12.781791 BFGS: 13 11:58:45 -119.647628 12.065489 BFGS: 14 11:58:45 -120.370035 11.279428 BFGS: 15 11:58:46 -121.030036 10.442579 BFGS: 16 11:58:46 -121.626058 9.509450 BFGS: 17 11:58:46 -122.157265 8.547638 BFGS: 18 11:58:46 -122.620363 7.456641 BFGS: 19 11:58:47 -123.012494 6.280178 BFGS: 20 11:58:47 -123.330433 5.015977 BFGS: 21 11:58:47 -123.570890 3.663196 BFGS: 22 11:58:47 -123.730833 2.224182 BFGS: 23 11:58:48 -123.808258 0.710472 BFGS: 24 11:58:48 -123.816777 0.219826 BFGS: 25 11:58:48 -123.817332 0.183632 BFGS: 26 11:58:49 -123.818828 0.002392 BFGS: 27 11:58:49 -123.818828 0.007705 BFGS: 28 11:58:49 -123.818828 0.009614 BFGS: 29 11:58:49 -123.818829 0.004407 BFGS: 30 11:58:50 -123.818829 0.004313 BFGS: 31 11:58:50 -123.818830 0.001968 BFGS: 32 11:58:50 -123.818830 0.000779 BFGS: 33 11:58:50 -123.818830 0.000066 BFGS: 34 11:58:51 -123.818830 0.000005 BFGS: 35 11:58:51 -123.818830 0.000000 BFGS: 36 11:58:51 -123.818830 0.000000 Minimization converged after 36 steps. Maximum force component: 2.1885303767465145e-29 eV/Angstrom Maximum stress component: 4.510926996000902e-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] [2.46618341e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.49283337e-33 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.32377782e-33 7.50000000e-01] [2.03798630e-68 8.30944456e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.708416237008774, -8.971397877500645e-36, 7.615588539210867e-32], [-9.095314902027838e-36, 3.708416237008772, -2.835903196733089e-17], [-1.5235122005490424e-32, -6.934925315069372e-17, 7.398111588534486]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.57097592e-32 5.47069146e-47 -5.83608100e-30] [-3.99960393e-32 -2.73534573e-47 2.91804050e-30] [-8.57057985e-33 -2.05150930e-46 2.18853038e-29] [-2.02810367e-62 -9.23179184e-47 9.84838670e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.13147179e-10 -4.13147179e-10 -4.51092700e-10 -1.99566936e-25 4.49273819e-34 1.98762249e-49] energy per atom = -15.477353737975402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0