element(s): ['Ni', 'Zr'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9594'] model name: EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.9594, 0, 0], [0, 6.9594, 0], [0, 0, 6.9594]] ========================================= Step Time Energy fmax BFGS: 0 15:53:56 -134.443653 0.771424 BFGS: 1 15:53:56 -134.468451 0.728780 BFGS: 2 15:53:56 -134.563385 0.537667 BFGS: 3 15:53:56 -134.629966 0.350844 BFGS: 4 15:53:56 -134.668883 0.168929 BFGS: 5 15:53:57 -134.680937 0.005003 BFGS: 6 15:53:57 -134.680948 0.000082 BFGS: 7 15:53:57 -134.680948 0.000000 BFGS: 8 15:53:57 -134.680948 0.000000 Minimization converged after 8 steps. Maximum force component: 3.6053272370240246e-31 eV/Angstrom Maximum stress component: 2.729426000987413e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 8.89979976e-34] [1.28434513e-34 4.41703550e-33 5.00000000e-01] [1.54077334e-33 5.00000000e-01 1.00137761e-33] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.0199734825462095, -3.6572322561814285e-35, -2.4378041191464082e-36], [-3.6449075304387865e-34, 7.0199734825462095, -1.019645996205438e-18], [6.265190941788855e-35, -1.0196459962054377e-18, 7.0199734825462095]]) forces = [[ 5.40799086e-32 9.37385082e-32 -1.36154495e-50] [ 3.96585996e-32 -2.88426179e-32 3.60532724e-32] [ 7.21065447e-32 1.44213089e-32 1.58634398e-31] [ 7.21065447e-32 -1.73055707e-31 2.51362145e-50] [ 1.87477016e-31 3.60532724e-31 1.44213089e-32] [ 1.51423744e-31 4.32639268e-32 -1.29791781e-31] [-2.88426179e-32 -2.09468454e-51 1.44213089e-32] [ 2.52372907e-32 -1.44213089e-32 1.44213089e-32] [ 2.88426179e-32 1.94687671e-31 1.29791781e-31] [ 1.80266362e-31 1.00949163e-31 -1.73055707e-31] [ 7.21065447e-32 -4.18936908e-51 2.88426179e-32] [ 1.00949163e-31 -4.32639268e-32 5.76852358e-32] [ 3.18232591e-66 -6.12905630e-32 8.90240930e-51] [-2.88426179e-32 -6.85012175e-32 1.44213089e-32] [-2.16319634e-32 -1.58634398e-31 6.48958903e-32] [ 7.21065447e-32 8.65278537e-32 -1.44213089e-32] [ 5.76852358e-32 -1.08159817e-31 -1.29791781e-31] [-7.21065447e-32 -6.85012175e-32 1.00949163e-31] [ 3.42506088e-32 8.47251901e-32 -3.96585996e-32] [-5.04745813e-32 -8.29225265e-32 1.00949163e-31] [ 1.58634398e-31 1.69450380e-31 -4.32639268e-32] [-5.76852358e-32 1.51423744e-31 5.04745813e-32] [ 1.44213089e-32 -4.32639268e-32 -6.48958903e-32] [-3.60532724e-33 -8.65278537e-32 8.65278537e-32]] stress = [-2.72942600e-14 -2.72942600e-14 -2.72942600e-14 9.32862947e-31 -1.76060714e-65 -2.62205924e-64] energy per atom = -5.6117061754389495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0