element(s): ['Au'] 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: ['4.134'] model name: EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.134, 0, 0], [0, 4.134, 0], [0, 0, 4.134]] ========================================= Step Time Energy fmax BFGS: 0 16:48:11 -15.617753 0.8142 BFGS: 1 16:48:11 -15.643809 0.6783 BFGS: 2 16:48:11 -15.696871 0.0028 BFGS: 3 16:48:11 -15.696872 0.0002 BFGS: 4 16:48:11 -15.696872 0.0000 BFGS: 5 16:48:11 -15.696872 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5879836856586667e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.10137961e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.80507134e-40 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.070110438486275, 9.774166292526848e-34, -4.216645332678243e-34], [1.0114238979944123e-33, 4.070110438486275, -7.538279424427246e-24], [-2.9710053598900026e-35, -7.538279424463415e-24, 4.070110438486275]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.58798369e-14 1.58798369e-14 1.58798369e-14 -1.22961740e-30 3.87531352e-36 -3.71744974e-52] energy per atom = -3.9242179060393174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0