element(s): ['Ag'] 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: ['4.1492'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.1492, 0, 0], [0, 4.1492, 0], [0, 0, 4.1492]] ========================================= Step Time Energy fmax BFGS: 0 15:02:07 -11.261547 0.389455 BFGS: 1 15:02:07 -11.267710 0.348816 BFGS: 2 15:02:07 -11.291120 0.031709 BFGS: 3 15:02:07 -11.291295 0.002260 BFGS: 4 15:02:07 -11.291296 0.000013 BFGS: 5 15:02:07 -11.291296 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.1996379453707483e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.87497042e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.097743918091589, -3.324394368023277e-33, 3.3237169067704174e-33], [-2.253883505334631e-33, 4.097743918091589, -4.319293485185747e-19], [1.923050281725992e-33, -4.31929348518574e-19, 4.097743918091589]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.19963795e-10 -3.19963795e-10 -3.19963795e-10 1.21921555e-26 -1.52928910e-35 3.65368466e-52] energy per atom = -2.822824011336048 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0