element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 16:38:19 -69.961205 0.778606 BFGS: 1 16:38:19 -70.065593 0.575558 BFGS: 2 16:38:20 -70.095343 0.518120 BFGS: 3 16:38:20 -70.118626 0.454016 BFGS: 4 16:38:21 -70.162618 0.330563 BFGS: 5 16:38:21 -70.200562 0.347846 BFGS: 6 16:38:21 -70.233862 0.268900 BFGS: 7 16:38:22 -70.253205 0.085379 BFGS: 8 16:38:22 -70.254711 0.017800 BFGS: 9 16:38:22 -70.254865 0.002185 BFGS: 10 16:38:23 -70.254868 0.000249 BFGS: 11 16:38:23 -70.254868 0.000008 BFGS: 12 16:38:23 -70.254868 0.000000 BFGS: 13 16:38:23 -70.254868 0.000000 Minimization converged after 13 steps. Maximum force component: 4.040478946791087e-11 eV/Angstrom Maximum stress component: 2.267010418912997e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.10244029 0.10244029 0.10244029] [0.39755971 0.89755971 0.60244029] [0.89755971 0.60244029 0.39755971] [0.60244029 0.39755971 0.89755971] [0.60244029 0.60244029 0.60244029] [0.89755971 0.39755971 0.10244029] [0.39755971 0.10244029 0.89755971] [0.10244029 0.89755971 0.39755971] [0.89755971 0.89755971 0.89755971] [0.60244029 0.10244029 0.39755971] [0.10244029 0.39755971 0.60244029] [0.39755971 0.60244029 0.10244029] [0.39755971 0.39755971 0.39755971] [0.10244029 0.60244029 0.89755971] [0.60244029 0.89755971 0.10244029] [0.89755971 0.10244029 0.60244029]] cellpar = Cell([[6.75320955226978, -1.2189155670500477e-37, 0.0], [1.6035991759251797e-36, 6.75320955226978, 0.0], [0.0, 0.0, 6.75320955226978]]) forces = [[-4.04047895e-11 -4.04047895e-11 -4.04047895e-11] [ 4.04047895e-11 4.04047895e-11 -4.04047895e-11] [ 4.04047895e-11 -4.04047895e-11 4.04047895e-11] [-4.04047895e-11 4.04047895e-11 4.04047895e-11] [-4.04047895e-11 -4.04047895e-11 -4.04047895e-11] [ 4.04047895e-11 4.04047895e-11 -4.04047895e-11] [ 4.04047895e-11 -4.04047895e-11 4.04047895e-11] [-4.04047895e-11 4.04047895e-11 4.04047895e-11] [ 4.04047895e-11 4.04047895e-11 4.04047895e-11] [-4.04047895e-11 -4.04047895e-11 4.04047895e-11] [-4.04047895e-11 4.04047895e-11 -4.04047895e-11] [ 4.04047895e-11 -4.04047895e-11 -4.04047895e-11] [ 4.04047895e-11 4.04047895e-11 4.04047895e-11] [-4.04047895e-11 -4.04047895e-11 4.04047895e-11] [-4.04047895e-11 4.04047895e-11 -4.04047895e-11] [ 4.04047895e-11 -4.04047895e-11 -4.04047895e-11]] stress = [-2.26701042e-11 -2.26701042e-11 -2.26701042e-11 0.00000000e+00 0.00000000e+00 4.50452246e-34] energy per atom = -4.3909292689583035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0