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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_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 10:14:52 -71.675874 0.516644 BFGS: 1 10:14:54 -71.708302 0.481786 BFGS: 2 10:14:54 -71.869611 0.344978 BFGS: 3 10:14:55 -71.943654 0.246722 BFGS: 4 10:14:55 -71.954406 0.198638 BFGS: 5 10:14:55 -71.955836 0.186176 BFGS: 6 10:14:55 -71.958103 0.171596 BFGS: 7 10:14:55 -71.962422 0.153062 BFGS: 8 10:14:55 -71.969178 0.148666 BFGS: 9 10:14:55 -71.975970 0.158679 BFGS: 10 10:14:55 -71.981897 0.149796 BFGS: 11 10:14:55 -71.985096 0.144359 BFGS: 12 10:14:55 -71.988547 0.151593 BFGS: 13 10:14:55 -71.990841 0.157874 BFGS: 14 10:14:55 -71.994819 0.177382 BFGS: 15 10:14:56 -72.000182 0.201970 BFGS: 16 10:14:56 -72.006264 0.222843 BFGS: 17 10:14:56 -72.013133 0.243108 BFGS: 18 10:14:56 -72.020700 0.271942 BFGS: 19 10:14:56 -72.028899 0.297494 BFGS: 20 10:14:56 -72.037693 0.320588 BFGS: 21 10:14:57 -72.047063 0.341509 BFGS: 22 10:14:57 -72.057001 0.360084 BFGS: 23 10:14:57 -72.067514 0.375634 BFGS: 24 10:14:57 -72.078624 0.386909 BFGS: 25 10:14:57 -72.090364 0.392114 BFGS: 26 10:14:57 -72.102753 0.389056 BFGS: 27 10:14:57 -72.115745 0.375261 BFGS: 28 10:14:57 -72.129159 0.347834 BFGS: 29 10:14:57 -72.142585 0.302738 BFGS: 30 10:14:57 -72.155238 0.232219 BFGS: 31 10:14:57 -72.164479 0.127989 BFGS: 32 10:14:57 -72.167342 0.058450 BFGS: 33 10:14:57 -72.168106 0.059449 BFGS: 34 10:14:57 -72.168588 0.051711 BFGS: 35 10:14:57 -72.168686 0.048112 BFGS: 36 10:14:57 -72.169000 0.042442 BFGS: 37 10:14:57 -72.169539 0.042596 BFGS: 38 10:14:57 -72.170553 0.035361 BFGS: 39 10:14:57 -72.171578 0.021368 BFGS: 40 10:14:57 -72.172078 0.009838 BFGS: 41 10:14:57 -72.172154 0.002047 BFGS: 42 10:14:57 -72.172158 0.000194 BFGS: 43 10:14:57 -72.172158 0.000012 BFGS: 44 10:14:57 -72.172158 0.000002 BFGS: 45 10:14:57 -72.172158 0.000000 BFGS: 46 10:14:57 -72.172158 0.000000 BFGS: 47 10:14:57 -72.172158 0.000000 Minimization converged after 47 steps. Maximum force component: 2.7882525537557823e-09 eV/Angstrom Maximum stress component: 1.3089549140602282e-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] [7.35384242e-01 0.00000000e+00 5.00000000e-01] [2.64615758e-01 0.00000000e+00 5.00000000e-01] [2.35384242e-01 5.00000000e-01 5.00000000e-01] [7.64615758e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.93951241e-54 0.00000000e+00] [2.84839588e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 2.64205169e-37] [7.50000000e-01 2.50000000e-01 5.05645166e-37] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.55956008e-01 5.00000000e-01] [7.31011895e-38 2.44043992e-01 5.00000000e-01] [5.00000000e-01 2.55956008e-01 5.00000000e-01] [5.00000000e-01 7.44043992e-01 5.00000000e-01]] cellpar = Cell([[7.330783766567435, -5.074897299179709e-37, 0.0], [-6.009318155259046e-37, 7.0312082370074656, 0.0], [0.0, 0.0, 3.6541329109562204]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.11802628e-10 -2.85079483e-47 0.00000000e+00] [-4.11802628e-10 2.85079483e-47 0.00000000e+00] [ 4.11802628e-10 -2.85079483e-47 0.00000000e+00] [-4.11802628e-10 2.85079483e-47 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.94150159e-31 3.42086384e-68 0.00000000e+00] [-5.18493955e-68 6.06664329e-31 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.50140684e-31 -1.73332665e-31 0.00000000e+00] [ 4.51794431e-32 -2.78825255e-09 0.00000000e+00] [-2.38301813e-46 2.78825255e-09 0.00000000e+00] [ 9.03588862e-32 -2.78825255e-09 0.00000000e+00] [-2.38301813e-46 2.78825255e-09 0.00000000e+00]] stress = [1.30895491e-10 6.19833557e-11 7.01152392e-11 0.00000000e+00 0.00000000e+00 2.39133318e-34] energy per atom = -4.510759862922676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0