element(s): ['Mo', 'Pt'] AFLOW prototype label: A3B_cP8_223_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: ['5.0229'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Pt'] representative atom coordinates = [[0.25 0. 0.5 ] [0. 0. 0. ]] spacegroup = 223 cell = [[5.0229, 0, 0], [0, 5.0229, 0], [0, 0, 5.0229]] ========================================= Step Time Energy fmax BFGS: 0 15:55:53 -52.332519 0.319077 BFGS: 1 15:55:53 -52.336574 0.274112 BFGS: 2 15:55:54 -52.348089 0.002989 BFGS: 3 15:55:54 -52.348090 0.000029 BFGS: 4 15:55:54 -52.348090 0.000000 Minimization converged after 4 steps. Maximum force component: 3.729884252233875e-31 eV/Angstrom Maximum stress component: 1.8625136056011492e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Pt', 'Pt'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.98336830e-37 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.84129108e-17] [5.00000000e-01 7.50000000e-01 8.84129108e-17] [4.42064554e-17 5.00000000e-01 2.50000000e-01] [4.42064554e-17 5.00000000e-01 7.50000000e-01] [4.42064554e-17 0.00000000e+00 8.84129108e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.043402678534498, -1.6293797409937865e-33, -6.51201000952147e-33], [3.258761743649e-33, 5.043402678534498, 3.8474264116145364e-21], [-5.404968307503784e-33, 3.847426411621056e-21, 5.043402678534498]]) forces = [[-3.72988425e-31 -1.58077306e-53 -2.07215792e-32] [ 1.65772633e-31 2.07215792e-32 1.58077306e-53] [-2.07215792e-32 -1.24329475e-31 -9.48463838e-53] [ 5.81275533e-65 1.24329475e-31 2.07215792e-32] [-1.02217617e-64 -2.07215792e-32 8.28863167e-32] [ 2.07215792e-32 6.32309225e-53 8.28863167e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.86251361e-10 -1.86251361e-10 -1.86251361e-10 3.35345221e-26 -4.84588574e-34 -1.19819540e-50] energy per atom = -6.543511245977937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0