element(s): ['Cu'] 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: ['3.6146'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6146, 0, 0], [0, 3.6146, 0], [0, 0, 3.6146]] ========================================= Step Time Energy fmax BFGS: 0 16:57:04 -14.159587 0.0462 BFGS: 1 16:57:04 -14.159673 0.0411 BFGS: 2 16:57:04 -14.160000 0.0003 BFGS: 3 16:57:04 -14.160000 0.0000 BFGS: 4 16:57:04 -14.160000 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.034942215092745e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.72532986e-50 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([[3.6200000072517593, -2.5359734009059834e-33, 3.412010834977275e-36], [-2.5536815510728486e-33, 3.6200000072517593, 4.5904751041516465e-21], [3.8031685138161903e-34, 4.5904751041516465e-21, 3.6200000072517593]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-9.03494222e-12 -9.03494222e-12 -9.03494222e-12 -2.83062668e-28 -2.93936378e-34 -8.23291847e-52] energy per atom = -3.5400000002340706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0