element(s): ['Si'] 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: ['3.868'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 17:15:20 1.166333 46.9493 BFGS: 1 17:15:20 -5.124871 37.0809 BFGS: 2 17:15:20 -10.003020 28.1139 BFGS: 3 17:15:20 -13.605485 20.0755 BFGS: 4 17:15:20 -16.072955 12.9825 BFGS: 5 17:15:20 -17.547754 6.8396 BFGS: 6 17:15:20 -18.171962 1.6388 BFGS: 7 17:15:20 -18.214870 0.1920 BFGS: 8 17:15:20 -18.215493 0.0068 BFGS: 9 17:15:20 -18.215494 0.0000 BFGS: 10 17:15:20 -18.215494 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.883687463697006e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.73544762e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.175432049936711, -2.754232790664547e-32, -1.0536867057822518e-32], [-4.982119167669689e-33, 4.175432049936711, -4.3351478455751323e-17], [2.4241327748988802e-33, -4.3351478455751323e-17, 4.175432049936711]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.88368746e-10 -2.88368746e-10 -2.88368746e-10 -1.71267522e-26 1.17832846e-34 1.18453150e-51] energy per atom = -4.553873395791868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0