element(s): ['Co', 'Fe'] 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: ['3.7068'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.7068, 0, 0], [0, 3.7068, 0], [0, 0, 3.7068]] ========================================= Step Time Energy fmax BFGS: 0 14:52:54 -17.118604 1.227610 BFGS: 1 14:52:54 -17.179996 1.105758 BFGS: 2 14:52:54 -17.319107 0.746359 BFGS: 3 14:52:54 -17.403089 0.367551 BFGS: 4 14:52:54 -17.426727 0.053263 BFGS: 5 14:52:54 -17.427183 0.003580 BFGS: 6 14:52:54 -17.427185 0.000032 BFGS: 7 14:52:54 -17.427185 0.000000 BFGS: 8 14:52:54 -17.427185 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.093222911261055e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe'] basis = [[1.15376040e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.76572251e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.5582488429812646, -1.144559440479906e-33, 9.732202388279614e-33], [-1.5445478934348225e-32, 3.5582488429812646, 2.7438897797513496e-19], [-7.820859399545077e-33, 2.7438897797514584e-19, 3.5582488429812646]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 9.09322291e-15 9.09322291e-15 9.09322291e-15 -2.76344641e-31 8.11272173e-35 -8.79972584e-52] energy per atom = -4.356796152420426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0