element(s): ['Pt'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.949'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pt__MO_601539325066_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pt'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.949, 0, 0], [0, 3.949, 0], [0, 0, 3.949]] ========================================= Step Time Energy fmax BFGS: 0 17:13:34 -23.054696 0.5620 BFGS: 1 17:13:34 -23.066466 0.4143 BFGS: 2 17:13:34 -23.079940 0.0255 BFGS: 3 17:13:34 -23.079840 0.0006 BFGS: 4 17:13:34 -23.079840 0.0000 BFGS: 5 17:13:34 -23.079840 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.4196090446442892e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.14119933e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.920101437463671, 6.921042364675767e-34, -1.0274805798998206e-34], [2.4220448787026976e-34, 3.920101437463671, -2.8613986829854114e-19], [7.877504112958155e-36, -2.86139868298541e-19, 3.920101437463671]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.41960904e-11 2.41960904e-11 2.41960904e-11 -2.67166878e-28 -3.34206281e-35 6.28522243e-52] energy per atom = -5.769959996003779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0