element(s): ['Co', 'Ni'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6559'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ni'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.6559, 0, 0], [0, 3.6559, 0], [0, 0, 3.6559]] ========================================= Step Time Energy fmax BFGS: 0 15:55:52 -17.446867 1.024292 BFGS: 1 15:55:52 -17.489701 0.926685 BFGS: 2 15:55:52 -17.601533 0.553440 BFGS: 3 15:55:52 -17.652323 0.112040 BFGS: 4 15:55:52 -17.654255 0.011329 BFGS: 5 15:55:52 -17.654275 0.000194 BFGS: 6 15:55:53 -17.654275 0.000000 BFGS: 7 15:55:53 -17.654275 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.221272845545504e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Ni'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.07359624e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.07359624e-17] [0.00000000e+00 6.07359624e-17 6.07359624e-17]] cellpar = Cell([[3.540576148458916, 3.7105489204207284e-32, 6.80436092050531e-33], [3.5952223477301277e-32, 3.540576148458916, -2.258416504897344e-18], [7.80314472065615e-33, -2.2584165048973405e-18, 3.540576148458916]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.22127285e-13 -8.22127285e-13 -8.22127285e-13 1.35990185e-29 1.63878255e-34 2.44798091e-51] energy per atom = -4.413568674371032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0