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 16:12:10 -104.507750 1.382708 BFGS: 1 16:12:10 -104.588557 1.344499 BFGS: 2 16:12:10 -104.782879 1.246031 BFGS: 3 16:12:10 -104.962240 1.145020 BFGS: 4 16:12:10 -105.126256 1.041429 BFGS: 5 16:12:10 -105.274537 0.935218 BFGS: 6 16:12:11 -105.406688 0.826348 BFGS: 7 16:12:11 -105.522307 0.714779 BFGS: 8 16:12:11 -105.620985 0.600472 BFGS: 9 16:12:11 -105.702309 0.483386 BFGS: 10 16:12:11 -105.765628 0.336575 BFGS: 11 16:12:11 -105.794815 0.079232 BFGS: 12 16:12:11 -105.797229 0.026838 BFGS: 13 16:12:11 -105.797582 0.003332 BFGS: 14 16:12:11 -105.797587 0.000159 BFGS: 15 16:12:11 -105.797587 0.000001 BFGS: 16 16:12:11 -105.797587 0.000000 Minimization converged after 16 steps. Maximum force component: 8.825812911777168e-31 eV/Angstrom Maximum stress component: 1.5270337073239618e-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([[7.671803681222663, -7.096186516224204e-33, 3.625400450228251e-33], [-8.606414113825151e-33, 7.671803681222663, -1.277224591753128e-18], [-7.248461991044135e-33, -1.2772245917531322e-18, 7.671803681222663]]) forces = [[-9.45622812e-32 -1.14262756e-31 6.30415208e-32] [-3.69383911e-33 -8.82581291e-31 1.26083042e-31] [-9.45622812e-32 -1.26083042e-31 -1.26083042e-31] [-1.26083042e-31 5.51613307e-32 7.48618059e-32] [ 4.72811406e-32 3.70368935e-31 -1.02442471e-31] [ 3.15207604e-32 3.15207604e-32 -1.26083042e-31] [-1.89124562e-31 -2.20645323e-31 -1.41843422e-31] [-1.57603802e-32 -4.72811406e-32 1.41843422e-31] [ 4.96451976e-31 -3.94009505e-32 -1.89124562e-31] [ 6.30415208e-32 5.51613307e-32 -1.41843422e-31] [ 2.20645323e-31 6.30415208e-32 9.45622812e-32] [-1.10322661e-31 -1.57603802e-32 -1.89124562e-31] [-6.30415208e-32 5.91014257e-33 1.57603802e-31] [ 8.66820911e-32 -6.30415208e-31 -1.26083042e-31] [-3.15207604e-32 -1.26083042e-31 1.04412519e-31] [-9.45622812e-32 -1.41843422e-31 9.45622812e-32] [-7.88019010e-32 1.89124562e-31 -1.34948255e-31] [ 1.73364182e-31 1.89124562e-31 -1.41843422e-31] [-2.32465608e-31 -4.72811406e-32 -1.05151287e-31] [ 2.91567034e-31 -9.45622812e-32 -4.72811406e-32] [-2.36405703e-31 3.15207604e-32 -2.04884943e-31] [ 1.57603802e-32 2.09906781e-50 -1.26083042e-31] [-1.41843422e-31 1.10322661e-31 -7.88019010e-33] [-6.30415208e-32 3.78249125e-31 -1.10322661e-31]] stress = [ 1.52703371e-11 1.52703371e-11 1.52703371e-11 -1.81463403e-28 3.05651029e-60 2.89068097e-60] energy per atom = -4.408232807874323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0