element(s): ['Al', 'Cu', 'Mg'] AFLOW prototype label: A5B6C2_cP39_200_bfi_ek_g Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2788', '0.22828225', '0.16582201', '0.31979327', '0.78263364', '0.66493363', '0.24422714'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Mg'] representative atom coordinates = [[0.5 0.5 0.5 ] [0.16582201 0. 0.5 ] [0.78263364 0.78263364 0.78263364] [0.22828225 0. 0. ] [0.5 0.66493363 0.24422714] [0.31979327 0.5 0. ]] spacegroup = 200 cell = [[8.2788, 0, 0], [0, 8.2788, 0], [0, 0, 8.2788]] ========================================= Step Time Energy fmax BFGS: 0 15:41:29 -115.689688 2.757531 BFGS: 1 15:41:29 -116.699300 2.432973 BFGS: 2 15:41:29 -117.672781 1.265373 BFGS: 3 15:41:29 -118.145697 0.830504 BFGS: 4 15:41:29 -118.337513 0.836587 BFGS: 5 15:41:30 -118.626027 0.823487 BFGS: 6 15:41:30 -118.816809 0.778157 BFGS: 7 15:41:30 -119.022637 0.707235 BFGS: 8 15:41:30 -119.223224 0.623724 BFGS: 9 15:41:30 -119.295959 0.596410 BFGS: 10 15:41:30 -119.394922 0.557632 BFGS: 11 15:41:30 -119.474733 0.524148 BFGS: 12 15:41:30 -119.541604 0.492782 BFGS: 13 15:41:30 -119.598945 0.462155 BFGS: 14 15:41:30 -119.650628 0.431615 BFGS: 15 15:41:30 -119.699743 0.400921 BFGS: 16 15:41:30 -119.748030 0.426331 BFGS: 17 15:41:30 -119.796175 0.474226 BFGS: 18 15:41:30 -119.844236 0.503458 BFGS: 19 15:41:30 -119.891932 0.516703 BFGS: 20 15:41:31 -119.938793 0.515937 BFGS: 21 15:41:31 -119.984240 0.502602 BFGS: 22 15:41:31 -120.027616 0.477746 BFGS: 23 15:41:31 -120.068211 0.442098 BFGS: 24 15:41:31 -120.105253 0.396091 BFGS: 25 15:41:31 -120.137885 0.339794 BFGS: 26 15:41:31 -120.165146 0.272708 BFGS: 27 15:41:31 -120.185896 0.193157 BFGS: 28 15:41:31 -120.198573 0.095792 BFGS: 29 15:41:31 -120.201332 0.044786 BFGS: 30 15:41:31 -120.201927 0.036360 BFGS: 31 15:41:31 -120.202617 0.017661 BFGS: 32 15:41:31 -120.202710 0.012513 BFGS: 33 15:41:31 -120.202760 0.008990 BFGS: 34 15:41:32 -120.202797 0.005668 BFGS: 35 15:41:32 -120.202820 0.003934 BFGS: 36 15:41:32 -120.202827 0.003611 BFGS: 37 15:41:32 -120.202830 0.002822 BFGS: 38 15:41:32 -120.202832 0.001588 BFGS: 39 15:41:32 -120.202834 0.000624 BFGS: 40 15:41:32 -120.202835 0.000371 BFGS: 41 15:41:32 -120.202835 0.000094 BFGS: 42 15:41:32 -120.202835 0.000052 BFGS: 43 15:41:32 -120.202835 0.000038 BFGS: 44 15:41:32 -120.202835 0.000023 BFGS: 45 15:41:32 -120.202835 0.000016 BFGS: 46 15:41:32 -120.202835 0.000006 BFGS: 47 15:41:32 -120.202835 0.000001 BFGS: 48 15:41:32 -120.202835 0.000000 BFGS: 49 15:41:33 -120.202835 0.000000 BFGS: 50 15:41:33 -120.202835 0.000000 BFGS: 51 15:41:33 -120.202835 0.000000 Minimization converged after 51 steps. Maximum force component: 5.097401593416134e-09 eV/Angstrom Maximum stress component: 2.5581001856508162e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.68039382e-01 0.00000000e+00 5.00000000e-01] [8.31960618e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.68039382e-01 0.00000000e+00] [5.00000000e-01 8.31960618e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.68039382e-01] [0.00000000e+00 5.00000000e-01 8.31960618e-01] [7.82431201e-01 7.82431201e-01 7.82431201e-01] [2.17568799e-01 2.17568799e-01 7.82431201e-01] [2.17568799e-01 7.82431201e-01 2.17568799e-01] [7.82431201e-01 2.17568799e-01 2.17568799e-01] [2.17568799e-01 2.17568799e-01 2.17568799e-01] [7.82431201e-01 7.82431201e-01 2.17568799e-01] [7.82431201e-01 2.17568799e-01 7.82431201e-01] [2.17568799e-01 7.82431201e-01 7.82431201e-01] [2.15511157e-01 1.13898606e-36 2.99088511e-37] [7.84488843e-01 1.49966993e-36 2.82732621e-36] [0.00000000e+00 2.15511157e-01 1.19154855e-36] [5.77890793e-37 7.84488843e-01 8.99035028e-37] [6.79448655e-37 0.00000000e+00 2.15511157e-01] [1.87382296e-36 2.22856882e-36 7.84488843e-01] [5.00000000e-01 6.48203254e-01 2.43483306e-01] [5.00000000e-01 3.51796746e-01 2.43483306e-01] [5.00000000e-01 6.48203254e-01 7.56516694e-01] [5.00000000e-01 3.51796746e-01 7.56516694e-01] [2.43483306e-01 5.00000000e-01 6.48203254e-01] [2.43483306e-01 5.00000000e-01 3.51796746e-01] [7.56516694e-01 5.00000000e-01 6.48203254e-01] [7.56516694e-01 5.00000000e-01 3.51796746e-01] [6.48203254e-01 2.43483306e-01 5.00000000e-01] [3.51796746e-01 2.43483306e-01 5.00000000e-01] [6.48203254e-01 7.56516694e-01 5.00000000e-01] [3.51796746e-01 7.56516694e-01 5.00000000e-01] [2.94310341e-01 5.00000000e-01 9.14225832e-37] [7.05689659e-01 5.00000000e-01 1.05811735e-36] [0.00000000e+00 2.94310341e-01 5.00000000e-01] [3.19208953e-37 7.05689659e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.94310341e-01] [5.00000000e-01 1.02946755e-36 7.05689659e-01]] cellpar = Cell([[8.544230321206314, 2.870172369988022e-37, 0.0], [-2.9115045607736074e-36, 8.544230321206314, 0.0], [0.0, 0.0, 8.544230321206314]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.20663137e-10 -2.42084699e-47 0.00000000e+00] [ 7.20663137e-10 2.42084699e-47 0.00000000e+00] [ 2.45570863e-46 -7.20663137e-10 0.00000000e+00] [-2.45570863e-46 7.20663137e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -7.20663137e-10] [ 0.00000000e+00 0.00000000e+00 7.20663137e-10] [-3.91099179e-10 -3.91099179e-10 -3.91099179e-10] [ 3.91099179e-10 3.91099179e-10 -3.91099179e-10] [ 3.91099179e-10 -3.91099179e-10 3.91099179e-10] [-3.91099179e-10 3.91099179e-10 3.91099179e-10] [ 3.91099179e-10 3.91099179e-10 3.91099179e-10] [-3.91099179e-10 -3.91099179e-10 3.91099179e-10] [-3.91099179e-10 3.91099179e-10 -3.91099179e-10] [ 3.91099179e-10 -3.91099179e-10 -3.91099179e-10] [-5.09740159e-09 -1.71231587e-46 0.00000000e+00] [ 5.09740159e-09 1.71231587e-46 0.00000000e+00] [ 1.73697424e-45 -5.09740159e-09 0.00000000e+00] [-1.73697424e-45 5.09740159e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -5.09740159e-09] [ 0.00000000e+00 0.00000000e+00 5.09740159e-09] [-5.11511408e-46 1.50110405e-09 -1.46521230e-09] [ 5.11511408e-46 -1.50110405e-09 -1.46521230e-09] [ 1.40421026e-31 1.50110405e-09 1.46521230e-09] [-1.40421026e-31 -1.50110405e-09 1.46521230e-09] [-1.46521230e-09 -4.92193178e-47 1.50110405e-09] [-1.46521230e-09 -4.92193178e-47 -1.50110405e-09] [ 1.46521230e-09 1.40421026e-31 1.50110405e-09] [ 1.46521230e-09 -1.40421026e-31 -1.50110405e-09] [ 1.50110405e-09 -1.46521230e-09 0.00000000e+00] [-1.50110405e-09 -1.46521230e-09 0.00000000e+00] [ 1.50110405e-09 1.46521230e-09 7.02105132e-32] [-1.50110405e-09 1.46521230e-09 -7.02105132e-32] [-2.82642144e-09 -9.49449677e-47 0.00000000e+00] [ 2.82642144e-09 9.49449677e-47 0.00000000e+00] [ 9.63122317e-46 -2.82642144e-09 0.00000000e+00] [-9.63122317e-46 2.82642144e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.82642144e-09] [ 0.00000000e+00 0.00000000e+00 2.82642144e-09]] stress = [2.55810019e-12 2.55810019e-12 2.55810019e-12 0.00000000e+00 0.00000000e+00 2.25119597e-34] energy per atom = -3.0821239807092273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0