element(s): ['W'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1104'] model name: MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['W', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.1104, 0, 0], [0, 5.1104, 0], [0, 0, 5.1104]] ========================================= Step Time Energy fmax BFGS: 0 16:47:35 -68.585329 0.845406 BFGS: 1 16:47:35 -68.614204 0.747318 BFGS: 2 16:47:35 -68.692110 0.273710 BFGS: 3 16:47:35 -68.702218 0.045373 BFGS: 4 16:47:35 -68.702487 0.001739 BFGS: 5 16:47:35 -68.702487 0.000010 BFGS: 6 16:47:35 -68.702487 0.000000 Minimization converged after 6 steps. Maximum force component: 3.1152693209237213e-32 eV/Angstrom Maximum stress component: 1.2812966006994098e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 9.52522756e-36] [5.00000000e-01 7.50000000e-01 1.90504551e-35] [2.15411636e-38 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.054813471413176, -3.995503093003587e-32, -7.749576118592952e-34], [-2.492782069393147e-32, 5.054813471413176, 9.236795161606726e-19], [5.996548416040143e-33, 9.236795161606586e-19, 5.054813471413176]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.03842311e-32 1.03842311e-32 2.07684621e-32] [ 1.03842311e-32 3.11526932e-32 5.69261453e-51] [ 1.03842311e-32 -8.20806299e-65 -1.59201501e-66] [-1.03842311e-32 -3.79507635e-51 -2.07684621e-32] [-1.14738565e-64 2.07684621e-32 -1.03842311e-32] [-2.07684621e-32 1.89753818e-51 1.03842311e-32]] stress = [-1.28129660e-10 -1.28129660e-10 -1.28129660e-10 -3.93254279e-27 9.07856300e-59 9.92812993e-59] energy per atom = -8.587810877479981 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0