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: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== 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 15:02:10 -11.763903 0.602035 BFGS: 1 15:02:10 -11.778716 0.545937 BFGS: 2 15:02:10 -11.834560 0.189928 BFGS: 3 15:02:10 -11.841376 0.022300 BFGS: 4 15:02:10 -11.841467 0.000771 BFGS: 5 15:02:10 -11.841467 0.000003 BFGS: 6 15:02:10 -11.841467 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.325018449122021e-11 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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.79161688e-34]] cellpar = Cell([[4.063553894447604, 1.1171480340987803e-32, -3.374592207913633e-32], [-3.3617893488200274e-33, 4.063553894447604, 2.5952722767667674e-17], [-7.762262200479011e-33, 2.5952722767667643e-17, 4.063553894447604]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.32501845e-11 -2.32501845e-11 -2.32501845e-11 6.47396108e-27 8.26163715e-36 -1.03748553e-51] energy per atom = -2.9603666529993227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0