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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_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 15:30:18 -14.435058 5.507299 BFGS: 1 15:30:18 -15.162983 4.226369 BFGS: 2 15:30:18 -15.710915 3.104431 BFGS: 3 15:30:18 -16.101420 2.124699 BFGS: 4 15:30:18 -16.354677 1.272054 BFGS: 5 15:30:18 -16.488708 0.532881 BFGS: 6 15:30:18 -16.520496 0.063443 BFGS: 7 15:30:18 -16.520986 0.003801 BFGS: 8 15:30:18 -16.520988 0.000030 BFGS: 9 15:30:18 -16.520988 0.000000 BFGS: 10 15:30:18 -16.520988 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.341972088681956e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.14961949198555, -1.4960864400048834e-32, 6.963496447041134e-33], [-1.2655233449373604e-32, 4.14961949198555, 1.6436679257606588e-17], [1.801362344004669e-32, 1.6436679257606575e-17, 4.14961949198555]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.34197209e-15 -3.34197209e-15 -3.34197209e-15 1.69393320e-31 1.49129195e-35 1.25359789e-51] energy per atom = -4.130246994339415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0