element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 03:05:39 -70.919091 0.3635 BFGS: 1 03:05:39 -70.939309 0.2980 BFGS: 2 03:05:39 -71.004139 0.2275 BFGS: 3 03:05:39 -71.009962 0.2240 BFGS: 4 03:05:39 -71.032962 0.1934 BFGS: 5 03:05:39 -71.035133 0.1866 BFGS: 6 03:05:39 -71.046739 0.1093 BFGS: 7 03:05:39 -71.048375 0.0893 BFGS: 8 03:05:39 -71.049388 0.0754 BFGS: 9 03:05:39 -71.050213 0.0665 BFGS: 10 03:05:39 -71.052040 0.0548 BFGS: 11 03:05:39 -71.053409 0.0590 BFGS: 12 03:05:39 -71.054234 0.0556 BFGS: 13 03:05:39 -71.054680 0.0522 BFGS: 14 03:05:39 -71.055176 0.0476 BFGS: 15 03:05:39 -71.055739 0.0448 BFGS: 16 03:05:39 -71.056238 0.0453 BFGS: 17 03:05:39 -71.056674 0.0472 BFGS: 18 03:05:39 -71.057251 0.0481 BFGS: 19 03:05:39 -71.058138 0.0519 BFGS: 20 03:05:39 -71.059114 0.0485 BFGS: 21 03:05:39 -71.059647 0.0320 BFGS: 22 03:05:39 -71.059824 0.0192 BFGS: 23 03:05:39 -71.059892 0.0178 BFGS: 24 03:05:39 -71.060011 0.0189 BFGS: 25 03:05:39 -71.060197 0.0194 BFGS: 26 03:05:39 -71.060406 0.0187 BFGS: 27 03:05:39 -71.060512 0.0171 BFGS: 28 03:05:39 -71.060545 0.0159 BFGS: 29 03:05:39 -71.060567 0.0147 BFGS: 30 03:05:39 -71.060606 0.0123 BFGS: 31 03:05:39 -71.060656 0.0104 BFGS: 32 03:05:39 -71.060694 0.0088 BFGS: 33 03:05:40 -71.060710 0.0074 BFGS: 34 03:05:40 -71.060719 0.0065 BFGS: 35 03:05:40 -71.060734 0.0055 BFGS: 36 03:05:40 -71.060763 0.0076 BFGS: 37 03:05:40 -71.060806 0.0094 BFGS: 38 03:05:40 -71.060839 0.0065 BFGS: 39 03:05:40 -71.060850 0.0024 BFGS: 40 03:05:40 -71.060851 0.0015 BFGS: 41 03:05:40 -71.060852 0.0014 BFGS: 42 03:05:40 -71.060853 0.0014 BFGS: 43 03:05:40 -71.060855 0.0013 BFGS: 44 03:05:40 -71.060856 0.0008 BFGS: 45 03:05:40 -71.060856 0.0002 BFGS: 46 03:05:40 -71.060856 0.0000 BFGS: 47 03:05:40 -71.060856 0.0000 BFGS: 48 03:05:40 -71.060856 0.0000 BFGS: 49 03:05:40 -71.060856 0.0000 Minimization converged after 49 steps. Maximum force component: 2.283174979549681e-09 eV/Angstrom Maximum stress component: 4.0454527259194404e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.01627305 0.25 0.40553827] [0.48372695 0.75 0.90553827] [0.98372695 0.75 0.59446173] [0.51627305 0.25 0.09446173] [0.83248401 0.94356595 0.13224965] [0.66751599 0.05643405 0.63224965] [0.16751599 0.44356595 0.86775035] [0.33248401 0.55643405 0.36775035] [0.16751599 0.05643405 0.86775035] [0.33248401 0.94356595 0.36775035] [0.83248401 0.55643405 0.13224965] [0.66751599 0.44356595 0.63224965] [0.36831706 0.25 0.57069139] [0.13168294 0.75 0.07069139] [0.63168294 0.75 0.42930861] [0.86831706 0.25 0.92930861]] cellpar = Cell([[6.548271155651161, -2.6615526984773593e-37, 0.0], [-2.2311268693660918e-36, 7.3496376057902335, 0.0], [0.0, 0.0, 4.7144464936641235]]) forces = [[ 2.69203692e-10 4.52956389e-32 8.15598471e-10] [-2.69203692e-10 7.78518793e-33 8.15598471e-10] [-2.69203692e-10 2.26478194e-32 -8.15598471e-10] [ 2.69203692e-10 4.52956389e-32 -8.15598471e-10] [ 3.68168296e-11 8.15895464e-10 2.34111157e-10] [-3.68168296e-11 -8.15895464e-10 2.34111157e-10] [-3.68168296e-11 8.15895464e-10 -2.34111157e-10] [ 3.68168296e-11 -8.15895464e-10 -2.34111157e-10] [-3.68168296e-11 -8.15895464e-10 -2.34111157e-10] [ 3.68168296e-11 8.15895464e-10 -2.34111157e-10] [ 3.68168296e-11 -8.15895464e-10 2.34111157e-10] [-3.68168296e-11 8.15895464e-10 2.34111157e-10] [-1.24216218e-10 5.04878316e-48 2.28317498e-09] [ 1.24216218e-10 1.81182555e-31 2.28317498e-09] [ 1.24216218e-10 -3.62365111e-31 -2.28317498e-09] [-1.24216218e-10 -1.81182555e-31 -2.28317498e-09]] stress = [ 4.04545273e-11 -3.01817727e-11 3.95950476e-11 0.00000000e+00 0.00000000e+00 -4.09777267e-33] energy per atom = -3.636702542030192 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0