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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 16:40:18 -115.689688 2.757531 BFGS: 1 16:40:19 -116.699300 2.432973 BFGS: 2 16:40:20 -117.672781 1.265373 BFGS: 3 16:40:20 -118.145697 0.830504 BFGS: 4 16:40:21 -118.337513 0.836587 BFGS: 5 16:40:21 -118.626027 0.823487 BFGS: 6 16:40:22 -118.816809 0.778157 BFGS: 7 16:40:22 -119.022637 0.707235 BFGS: 8 16:40:23 -119.223224 0.623724 BFGS: 9 16:40:23 -119.295959 0.596410 BFGS: 10 16:40:24 -119.394922 0.557632 BFGS: 11 16:40:24 -119.474733 0.524148 BFGS: 12 16:40:25 -119.541604 0.492782 BFGS: 13 16:40:25 -119.598945 0.462155 BFGS: 14 16:40:26 -119.650628 0.431615 BFGS: 15 16:40:26 -119.699743 0.400921 BFGS: 16 16:40:26 -119.748030 0.426331 BFGS: 17 16:40:27 -119.796175 0.474225 BFGS: 18 16:40:27 -119.844236 0.503458 BFGS: 19 16:40:27 -119.891932 0.516703 BFGS: 20 16:40:28 -119.938793 0.515937 BFGS: 21 16:40:28 -119.984240 0.502602 BFGS: 22 16:40:29 -120.027616 0.477746 BFGS: 23 16:40:29 -120.068211 0.442098 BFGS: 24 16:40:30 -120.105253 0.396091 BFGS: 25 16:40:30 -120.137885 0.339794 BFGS: 26 16:40:31 -120.165146 0.272708 BFGS: 27 16:40:31 -120.185896 0.193157 BFGS: 28 16:40:32 -120.198573 0.095792 BFGS: 29 16:40:32 -120.201332 0.044786 BFGS: 30 16:40:33 -120.201927 0.036360 BFGS: 31 16:40:33 -120.202617 0.017661 BFGS: 32 16:40:33 -120.202710 0.012513 BFGS: 33 16:40:33 -120.202760 0.008990 BFGS: 34 16:40:33 -120.202797 0.005668 BFGS: 35 16:40:33 -120.202820 0.003934 BFGS: 36 16:40:34 -120.202827 0.003611 BFGS: 37 16:40:34 -120.202830 0.002822 BFGS: 38 16:40:34 -120.202832 0.001588 BFGS: 39 16:40:35 -120.202834 0.000624 BFGS: 40 16:40:35 -120.202835 0.000371 BFGS: 41 16:40:35 -120.202835 0.000094 BFGS: 42 16:40:36 -120.202835 0.000052 BFGS: 43 16:40:36 -120.202835 0.000038 BFGS: 44 16:40:36 -120.202835 0.000023 BFGS: 45 16:40:37 -120.202835 0.000016 BFGS: 46 16:40:37 -120.202835 0.000006 BFGS: 47 16:40:37 -120.202835 0.000001 BFGS: 48 16:40:38 -120.202835 0.000000 BFGS: 49 16:40:38 -120.202835 0.000000 BFGS: 50 16:40:39 -120.202835 0.000000 BFGS: 51 16:40:39 -120.202835 0.000000 Minimization converged after 51 steps. Maximum force component: 5.097415085715858e-09 eV/Angstrom Maximum stress component: 2.5578829992229536e-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 2.45900895e-35 5.00000000e-01] [8.31960618e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.68039382e-01 2.89662664e-35] [5.00000000e-01 8.31960618e-01 0.00000000e+00] [2.87168411e-35 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 2.37889073e-36 0.00000000e+00] [7.84488843e-01 0.00000000e+00 7.02035709e-36] [0.00000000e+00 2.15511157e-01 3.30051919e-36] [6.00307219e-36 7.84488843e-01 0.00000000e+00] [5.58307795e-36 0.00000000e+00 2.15511157e-01] [0.00000000e+00 6.42547737e-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 4.90241770e-36] [7.05689659e-01 5.00000000e-01 0.00000000e+00] [2.36776303e-36 2.94310341e-01 5.00000000e-01] [0.00000000e+00 7.05689659e-01 5.00000000e-01] [5.00000000e-01 3.10671675e-36 2.94310341e-01] [5.00000000e-01 0.00000000e+00 7.05689659e-01]] cellpar = Cell([[8.544230321206339, -9.535936902586406e-37, 0.0], [-3.962068422549417e-36, 8.544230321206339, 0.0], [0.0, 0.0, 8.544230321206339]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.20659731e-10 8.04304831e-47 0.00000000e+00] [ 7.20659731e-10 -8.04304831e-47 0.00000000e+00] [ 3.34179096e-46 -7.20659731e-10 0.00000000e+00] [-3.34179096e-46 7.20659731e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -7.20659731e-10] [ 0.00000000e+00 0.00000000e+00 7.20659731e-10] [-3.91107575e-10 -3.91107575e-10 -3.91107575e-10] [ 3.91107575e-10 3.91107575e-10 -3.91107575e-10] [ 3.91107575e-10 -3.91107575e-10 3.91107575e-10] [-3.91107575e-10 3.91107575e-10 3.91107575e-10] [ 3.91107575e-10 3.91107575e-10 3.91107575e-10] [-3.91107575e-10 -3.91107575e-10 3.91107575e-10] [-3.91107575e-10 3.91107575e-10 -3.91107575e-10] [ 3.91107575e-10 -3.91107575e-10 -3.91107575e-10] [-5.09741509e-09 5.68905879e-46 0.00000000e+00] [ 5.09741509e-09 -5.68905879e-46 0.00000000e+00] [ 2.36373630e-45 -5.09741509e-09 0.00000000e+00] [-2.36373630e-45 5.09741509e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -5.09741509e-09] [ 0.00000000e+00 0.00000000e+00 5.09741509e-09] [-6.96086846e-46 1.50111651e-09 -1.46520807e-09] [ 6.96086846e-46 -1.50111651e-09 -1.46520807e-09] [-6.96086846e-46 1.50111651e-09 1.46520807e-09] [ 6.96086846e-46 -1.50111651e-09 1.46520807e-09] [-1.46520807e-09 1.63527096e-46 1.50111651e-09] [-1.46520807e-09 1.63527096e-46 -1.50111651e-09] [ 1.46520807e-09 -1.63527096e-46 1.50111651e-09] [ 1.46520807e-09 -1.63527096e-46 -1.50111651e-09] [ 1.50111651e-09 -1.46520807e-09 0.00000000e+00] [-1.50111651e-09 -1.46520807e-09 0.00000000e+00] [ 1.50111651e-09 1.46520807e-09 0.00000000e+00] [-1.50111651e-09 1.46520807e-09 0.00000000e+00] [-2.82641898e-09 3.15447408e-46 0.00000000e+00] [ 2.82641898e-09 -3.15447408e-46 0.00000000e+00] [ 1.31064648e-45 -2.82641898e-09 0.00000000e+00] [-1.31064648e-45 2.82641898e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.82641898e-09] [ 0.00000000e+00 0.00000000e+00 2.82641898e-09]] stress = [2.55788300e-12 2.55788300e-12 2.55788300e-12 0.00000000e+00 0.00000000e+00 1.12559798e-34] energy per atom = -3.0821239807092278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0