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 09:37:03 -103.689365 16.7115 BFGS: 1 09:37:03 -105.508005 16.6676 BFGS: 2 09:37:03 -107.195581 16.5832 BFGS: 3 09:37:03 -108.756040 16.4532 BFGS: 4 09:37:03 -110.204190 16.2577 BFGS: 5 09:37:03 -111.553285 16.0063 BFGS: 6 09:37:03 -112.813666 15.7191 BFGS: 7 09:37:03 -113.994575 15.3693 BFGS: 8 09:37:03 -115.102591 14.9565 BFGS: 9 09:37:03 -116.140591 14.5172 BFGS: 10 09:37:03 -117.110887 13.9908 BFGS: 11 09:37:03 -118.017714 13.4032 BFGS: 12 09:37:03 -118.863775 12.7818 BFGS: 13 09:37:03 -119.647628 12.0655 BFGS: 14 09:37:03 -120.370035 11.2794 BFGS: 15 09:37:03 -121.030036 10.4426 BFGS: 16 09:37:03 -121.626058 9.5094 BFGS: 17 09:37:03 -122.157265 8.5476 BFGS: 18 09:37:03 -122.620363 7.4566 BFGS: 19 09:37:03 -123.012494 6.2802 BFGS: 20 09:37:03 -123.330433 5.0160 BFGS: 21 09:37:03 -123.570890 3.6632 BFGS: 22 09:37:03 -123.730833 2.2242 BFGS: 23 09:37:03 -123.808258 0.7105 BFGS: 24 09:37:03 -123.816777 0.2198 BFGS: 25 09:37:03 -123.817332 0.1836 BFGS: 26 09:37:03 -123.818828 0.0024 BFGS: 27 09:37:03 -123.818828 0.0077 BFGS: 28 09:37:03 -123.818828 0.0096 BFGS: 29 09:37:03 -123.818829 0.0044 BFGS: 30 09:37:03 -123.818829 0.0043 BFGS: 31 09:37:03 -123.818830 0.0020 BFGS: 32 09:37:03 -123.818830 0.0008 BFGS: 33 09:37:03 -123.818830 0.0001 BFGS: 34 09:37:03 -123.818830 0.0000 BFGS: 35 09:37:03 -123.818830 0.0000 BFGS: 36 09:37:03 -123.818830 0.0000 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