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 16:17:09 -134.443653 0.771424 BFGS: 1 16:17:09 -134.468451 0.728780 BFGS: 2 16:17:09 -134.563385 0.537667 BFGS: 3 16:17:09 -134.629966 0.350844 BFGS: 4 16:17:09 -134.668883 0.168929 BFGS: 5 16:17:09 -134.680937 0.005003 BFGS: 6 16:17:09 -134.680948 0.000082 BFGS: 7 16:17:10 -134.680948 0.000000 BFGS: 8 16:17:10 -134.680948 0.000000 Minimization converged after 8 steps. Maximum force component: 4.110073050207388e-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 3.21497117e-34 1.76781083e-33] [8.98806491e-34 3.82718294e-33 5.00000000e-01] [1.86176167e-33 5.00000000e-01 1.53636018e-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, -2.194661317712104e-34, -2.411391402804128e-34], [-3.279265018372148e-34, 7.0199734825462095, -1.0208190991835979e-18], [3.8336813439705003e-35, -1.0208190991835979e-18, 7.0199734825462095]]) forces = [[-5.40799086e-32 3.60532724e-32 1.15370472e-31] [ 5.40799086e-32 -1.00949163e-31 1.15370472e-31] [-1.58634398e-31 1.44213089e-32 -7.21065447e-32] [-1.44213089e-32 -6.12905630e-32 1.58634398e-31] [ 1.44213089e-32 4.11007305e-31 7.21065447e-33] [ 1.08159817e-31 1.44213089e-32 -7.93171992e-32] [ 4.32639268e-32 -5.76852358e-32 4.32639268e-32] [-6.12905630e-32 7.21065447e-32 6.48958903e-32] [ 2.88426179e-32 9.37385082e-32 1.15370472e-31] [ 7.21065447e-32 1.44213089e-32 -1.00949163e-31] [ 2.88426179e-32 2.45162252e-31 2.88426179e-32] [-2.01898325e-31 -1.44213089e-32 -5.04745813e-32] [-1.44213089e-32 3.60532724e-33 6.48958903e-32] [-4.32639268e-32 1.87477016e-31 1.58634398e-31] [-2.88426179e-32 -2.59583561e-31 4.32639268e-32] [-7.21065447e-32 1.58634398e-31 7.21065447e-32] [ 2.88426179e-32 1.44213089e-32 1.44213089e-32] [ 2.16319634e-32 1.58634398e-31 4.32639268e-32] [-1.80266362e-33 1.98292998e-32 1.80266362e-32] [-5.04745813e-32 -3.96585996e-32 1.00949163e-31] [ 7.21065447e-32 1.44213089e-31 1.44213089e-32] [-8.65278537e-32 -1.18975799e-31 -7.93171992e-32] [ 1.15370472e-31 -4.32639268e-32 1.44213089e-32] [-6.12905630e-32 1.67767558e-50 -1.15370472e-31]] stress = [-2.72942600e-14 -2.72942600e-14 -2.72942600e-14 -8.13276657e-30 -7.39248402e-65 -2.58093579e-65] 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