element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 16:07:13 -71.991119 0.5306 BFGS: 1 16:07:13 -72.011663 0.4952 BFGS: 2 16:07:13 -72.075911 0.2965 BFGS: 3 16:07:14 -72.085223 0.2880 BFGS: 4 16:07:14 -72.113354 0.1834 BFGS: 5 16:07:14 -72.122530 0.1214 BFGS: 6 16:07:14 -72.124407 0.1044 BFGS: 7 16:07:14 -72.125173 0.0987 BFGS: 8 16:07:14 -72.126148 0.0892 BFGS: 9 16:07:14 -72.127759 0.0678 BFGS: 10 16:07:14 -72.129265 0.0589 BFGS: 11 16:07:14 -72.129990 0.0707 BFGS: 12 16:07:14 -72.130220 0.0737 BFGS: 13 16:07:14 -72.130420 0.0743 BFGS: 14 16:07:14 -72.130936 0.0739 BFGS: 15 16:07:14 -72.132135 0.0713 BFGS: 16 16:07:14 -72.134579 0.0930 BFGS: 17 16:07:14 -72.137060 0.1060 BFGS: 18 16:07:14 -72.139599 0.1048 BFGS: 19 16:07:14 -72.142021 0.0930 BFGS: 20 16:07:14 -72.144094 0.0721 BFGS: 21 16:07:14 -72.145552 0.0422 BFGS: 22 16:07:14 -72.146064 0.0479 BFGS: 23 16:07:14 -72.146140 0.0489 BFGS: 24 16:07:14 -72.146407 0.0496 BFGS: 25 16:07:14 -72.146682 0.0483 BFGS: 26 16:07:14 -72.147540 0.0438 BFGS: 27 16:07:14 -72.148857 0.0532 BFGS: 28 16:07:14 -72.150066 0.0446 BFGS: 29 16:07:14 -72.150844 0.0252 BFGS: 30 16:07:14 -72.151117 0.0039 BFGS: 31 16:07:14 -72.151130 0.0006 BFGS: 32 16:07:15 -72.151131 0.0001 BFGS: 33 16:07:15 -72.151131 0.0000 BFGS: 34 16:07:15 -72.151131 0.0000 BFGS: 35 16:07:15 -72.151131 0.0000 BFGS: 36 16:07:15 -72.151131 0.0000 BFGS: 37 16:07:15 -72.151131 0.0000 Minimization converged after 37 steps. Maximum force component: 9.679228326774003e-10 eV/Angstrom Maximum stress component: 1.8084160195115597e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.24093066e-01 0.00000000e+00 5.00000000e-01] [2.75906934e-01 0.00000000e+00 5.00000000e-01] [2.24093066e-01 5.00000000e-01 5.00000000e-01] [7.75906934e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.31663803e-53 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 8.36323622e-38] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.54161552e-37] [0.00000000e+00 7.67792705e-01 5.00000000e-01] [0.00000000e+00 2.32207295e-01 5.00000000e-01] [5.00000000e-01 2.67792705e-01 5.00000000e-01] [5.00000000e-01 7.32207295e-01 5.00000000e-01]] cellpar = Cell([[7.637810983098704, 7.174554240097221e-37, 0.0], [1.2637327921014488e-38, 6.343725078209864, 0.0], [0.0, 0.0, 3.8242394561016235]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.67922833e-10 -3.90962243e-32 -1.47304346e-33] [-9.67922833e-10 3.90962243e-32 0.00000000e+00] [ 9.67922833e-10 9.09215334e-47 0.00000000e+00] [-9.67922833e-10 -9.09215334e-47 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.41432888e-32 -5.47347140e-31 0.00000000e+00] [-6.59003022e-31 2.93221682e-31 0.00000000e+00] [-3.76573155e-31 1.56384897e-31 0.00000000e+00] [ 2.82429867e-31 -1.36836785e-31 0.00000000e+00] [ 2.35358222e-32 -8.92378561e-10 0.00000000e+00] [ 1.17679111e-32 8.92378561e-10 2.94608691e-33] [ 1.47098889e-32 -8.92378561e-10 0.00000000e+00] [ 2.35358222e-32 8.92378561e-10 -2.20956518e-33]] stress = [-6.82851506e-11 -1.42136615e-10 -1.80841602e-10 0.00000000e+00 0.00000000e+00 -2.54394197e-34] energy per atom = -4.509445667848005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0