element(s): ['Al', 'U'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8498'] model name: MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'U'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.8498, 0, 0], [0, 7.8498, 0], [0, 0, 7.8498]] ========================================= Step Time Energy fmax BFGS: 0 20:19:40 -104.507750 1.3827 BFGS: 1 20:19:40 -104.588557 1.3445 BFGS: 2 20:19:40 -104.782879 1.2460 BFGS: 3 20:19:40 -104.962240 1.1450 BFGS: 4 20:19:40 -105.126256 1.0414 BFGS: 5 20:19:40 -105.274537 0.9352 BFGS: 6 20:19:40 -105.406688 0.8263 BFGS: 7 20:19:40 -105.522307 0.7148 BFGS: 8 20:19:40 -105.620985 0.6005 BFGS: 9 20:19:40 -105.702309 0.4834 BFGS: 10 20:19:40 -105.765628 0.3366 BFGS: 11 20:19:40 -105.794815 0.0792 BFGS: 12 20:19:40 -105.797229 0.0268 BFGS: 13 20:19:40 -105.797582 0.0033 BFGS: 14 20:19:40 -105.797587 0.0002 BFGS: 15 20:19:40 -105.797587 0.0000 BFGS: 16 20:19:40 -105.797587 0.0000 Minimization converged after 16 steps. Maximum force component: 6.934567287824918e-31 eV/Angstrom Maximum stress component: 1.5270893082944083e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.41433288e-17 5.65733152e-17] [5.65733152e-17 1.41433288e-17 5.00000000e-01] [5.65733152e-17 5.00000000e-01 5.65733152e-17] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.671803681222664, 1.6400847421544135e-33, 6.999051037382133e-33], [7.4948717927198805e-34, 7.671803681222664, -1.4540329828360665e-17], [-7.88980677223196e-33, -1.454032982836066e-17, 7.671803681222664]]) forces = [[-2.31783162e-65 9.45622812e-32 3.15207604e-32] [-1.26083042e-31 6.30415208e-32 -2.52166083e-31] [-6.30415208e-32 -2.20645323e-31 1.26083042e-31] [-2.20645323e-31 3.15207604e-32 6.30415208e-32] [-4.41290646e-31 -1.57603802e-31 -3.46728364e-31] [ 2.20645323e-31 -9.45622812e-32 -1.26083042e-31] [-3.15207604e-32 -3.78249125e-31 7.16893609e-49] [ 3.15207604e-32 6.30415208e-32 3.15207604e-32] [-3.15207604e-32 4.09769885e-31 -3.15207604e-31] [ 9.45622812e-32 -1.57603802e-31 -9.45622812e-32] [ 1.89124562e-31 -1.26083042e-31 -3.15207604e-32] [-3.15207604e-32 -2.83686844e-31 3.15207604e-31] [-1.70195544e-65 1.57603802e-31 3.15207604e-32] [ 1.26083042e-31 -6.93456729e-31 -1.26083042e-31] [-1.89124562e-31 -6.93456729e-31 1.89124562e-31] [-3.15207604e-32 9.45622812e-32 3.15207604e-32] [ 1.02442471e-31 -1.55633754e-31 2.28525513e-31] [ 2.56106178e-31 -4.33410455e-32 2.36405703e-32] [-8.66820911e-32 5.85104115e-31 -5.31912832e-32] [ 3.19147699e-31 1.33963232e-31 4.33410455e-32] [-1.10322661e-31 2.36405703e-32 -1.73364182e-31] [-1.10322661e-31 1.33963232e-31 -9.45622812e-32] [-1.41843422e-31 -2.04884943e-31 -7.88019010e-32] [-6.30415208e-32 -7.88019010e-32 -1.57603802e-32]] stress = [ 1.52708931e-11 1.52708931e-11 1.52708931e-11 -1.08595346e-27 -3.49039235e-35 5.42917791e-52] energy per atom = -4.408232807874321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0