element(s): ['Cu', 'Si'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7137', '0.20577948', '0.16193009', '0.9609475', '0.11301793'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Si'] representative atom coordinates = [[0.375 0. 0.25 ] [0.66193009 0.4609475 0.61301793] [0.20577948 0.20577948 0.20577948]] spacegroup = 220 cell = [[9.7137, 0, 0], [0, 9.7137, 0], [0, 0, 9.7137]] ========================================= Step Time Energy fmax BFGS: 0 12:45:36 -262.203905 1.6719 BFGS: 1 12:45:37 -263.271648 1.6130 BFGS: 2 12:45:37 -265.128646 1.5069 BFGS: 3 12:45:37 -266.581366 1.4175 BFGS: 4 12:45:37 -267.817595 1.3296 BFGS: 5 12:45:37 -268.958470 1.2248 BFGS: 6 12:45:37 -269.543933 1.1048 BFGS: 7 12:45:37 -269.672710 1.1054 BFGS: 8 12:45:37 -269.937357 1.0856 BFGS: 9 12:45:37 -270.157101 1.0641 BFGS: 10 12:45:37 -270.344821 1.0425 BFGS: 11 12:45:37 -270.509137 1.0212 BFGS: 12 12:45:37 -270.656875 1.0000 BFGS: 13 12:45:37 -270.793240 0.9789 BFGS: 14 12:45:37 -270.921993 0.9577 BFGS: 15 12:45:38 -271.045718 0.9363 BFGS: 16 12:45:38 -271.166121 0.9147 BFGS: 17 12:45:38 -271.284281 0.8930 BFGS: 18 12:45:38 -271.400854 0.8709 BFGS: 19 12:45:38 -271.516212 0.8487 BFGS: 20 12:45:38 -271.630544 0.8262 BFGS: 21 12:45:38 -271.743917 0.8035 BFGS: 22 12:45:38 -271.856320 0.7806 BFGS: 23 12:45:38 -271.967693 0.7576 BFGS: 24 12:45:38 -272.077941 0.7343 BFGS: 25 12:45:38 -272.186947 0.7109 BFGS: 26 12:45:38 -272.294575 0.6873 BFGS: 27 12:45:38 -272.400675 0.6636 BFGS: 28 12:45:38 -272.505088 0.6397 BFGS: 29 12:45:38 -272.607642 0.6158 BFGS: 30 12:45:38 -272.708139 0.5918 BFGS: 31 12:45:38 -272.806350 0.5677 BFGS: 32 12:45:38 -272.902072 0.5436 BFGS: 33 12:45:38 -272.995103 0.5195 BFGS: 34 12:45:38 -273.085240 0.4954 BFGS: 35 12:45:38 -273.172283 0.4713 BFGS: 36 12:45:38 -273.256040 0.4473 BFGS: 37 12:45:39 -273.336330 0.4233 BFGS: 38 12:45:39 -273.412984 0.3995 BFGS: 39 12:45:39 -273.485850 0.3757 BFGS: 40 12:45:39 -273.554792 0.3520 BFGS: 41 12:45:39 -273.619690 0.3285 BFGS: 42 12:45:39 -273.680439 0.3051 BFGS: 43 12:45:39 -273.736949 0.2818 BFGS: 44 12:45:39 -273.789144 0.2587 BFGS: 45 12:45:39 -273.836959 0.2358 BFGS: 46 12:45:39 -273.880336 0.2130 BFGS: 47 12:45:39 -273.919228 0.1903 BFGS: 48 12:45:39 -273.953591 0.1678 BFGS: 49 12:45:39 -273.983387 0.1455 BFGS: 50 12:45:39 -274.008580 0.1233 BFGS: 51 12:45:39 -274.029140 0.1014 BFGS: 52 12:45:39 -274.045046 0.0796 BFGS: 53 12:45:39 -274.056297 0.0581 BFGS: 54 12:45:39 -274.062966 0.0391 BFGS: 55 12:45:39 -274.065394 0.0336 BFGS: 56 12:45:39 -274.066759 0.0317 BFGS: 57 12:45:39 -274.073413 0.0459 BFGS: 58 12:45:39 -274.082492 0.0649 BFGS: 59 12:45:40 -274.095759 0.0860 BFGS: 60 12:45:40 -274.107628 0.0924 BFGS: 61 12:45:40 -274.117880 0.0815 BFGS: 62 12:45:40 -274.129600 0.0633 BFGS: 63 12:45:40 -274.141731 0.0482 BFGS: 64 12:45:40 -274.148109 0.0312 BFGS: 65 12:45:40 -274.151956 0.0141 BFGS: 66 12:45:40 -274.153133 0.0051 BFGS: 67 12:45:40 -274.153160 0.0034 BFGS: 68 12:45:40 -274.153175 0.0028 BFGS: 69 12:45:40 -274.153180 0.0017 BFGS: 70 12:45:40 -274.153182 0.0004 BFGS: 71 12:45:40 -274.153182 0.0001 BFGS: 72 12:45:40 -274.153182 0.0001 BFGS: 73 12:45:40 -274.153182 0.0000 BFGS: 74 12:45:40 -274.153182 0.0000 BFGS: 75 12:45:40 -274.153182 0.0000 BFGS: 76 12:45:40 -274.153182 0.0000 BFGS: 77 12:45:40 -274.153182 0.0000 Minimization converged after 77 steps. Maximum force component: 2.536798854506444e-10 eV/Angstrom Maximum stress component: 4.775442212773045e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.75000000e-01 2.93667262e-33 2.50000000e-01] [1.25000000e-01 3.00310021e-32 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 8.13737886e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.75000000e-01] [1.35872441e-33 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [6.63724013e-01 4.53839254e-01 5.99694285e-01] [8.36275987e-01 5.46160746e-01 9.96942846e-02] [3.36275987e-01 9.53839254e-01 9.00305715e-01] [1.63724013e-01 4.61607465e-02 4.00305715e-01] [5.99694285e-01 6.63724013e-01 4.53839254e-01] [9.96942846e-02 8.36275987e-01 5.46160746e-01] [9.00305715e-01 3.36275987e-01 9.53839254e-01] [4.00305715e-01 1.63724013e-01 4.61607465e-02] [4.53839254e-01 5.99694285e-01 6.63724013e-01] [5.46160746e-01 9.96942846e-02 8.36275987e-01] [9.53839254e-01 9.00305715e-01 3.36275987e-01] [4.61607465e-02 4.00305715e-01 1.63724013e-01] [7.03839254e-01 9.13724013e-01 8.49694285e-01] [7.96160746e-01 8.62759869e-02 3.49694285e-01] [2.03839254e-01 5.86275987e-01 1.50305715e-01] [2.96160746e-01 4.13724013e-01 6.50305715e-01] [9.13724013e-01 8.49694285e-01 7.03839254e-01] [8.62759869e-02 3.49694285e-01 7.96160746e-01] [5.86275987e-01 1.50305715e-01 2.03839254e-01] [4.13724013e-01 6.50305715e-01 2.96160746e-01] [8.49694285e-01 7.03839254e-01 9.13724013e-01] [3.49694285e-01 7.96160746e-01 8.62759869e-02] [1.50305715e-01 2.03839254e-01 5.86275987e-01] [6.50305715e-01 2.96160746e-01 4.13724013e-01] [1.63724013e-01 9.53839254e-01 9.96942846e-02] [3.36275987e-01 4.61607465e-02 5.99694285e-01] [8.36275987e-01 4.53839254e-01 4.00305715e-01] [6.63724013e-01 5.46160746e-01 9.00305715e-01] [9.96942846e-02 1.63724013e-01 9.53839254e-01] [5.99694285e-01 3.36275987e-01 4.61607465e-02] [4.00305715e-01 8.36275987e-01 4.53839254e-01] [9.00305715e-01 6.63724013e-01 5.46160746e-01] [9.53839254e-01 9.96942846e-02 1.63724013e-01] [4.61607465e-02 5.99694285e-01 3.36275987e-01] [4.53839254e-01 4.00305715e-01 8.36275987e-01] [5.46160746e-01 9.00305715e-01 6.63724013e-01] [2.03839254e-01 4.13724013e-01 3.49694285e-01] [2.96160746e-01 5.86275987e-01 8.49694285e-01] [7.03839254e-01 8.62759869e-02 6.50305715e-01] [7.96160746e-01 9.13724013e-01 1.50305715e-01] [4.13724013e-01 3.49694285e-01 2.03839254e-01] [5.86275987e-01 8.49694285e-01 2.96160746e-01] [8.62759869e-02 6.50305715e-01 7.03839254e-01] [9.13724013e-01 1.50305715e-01 7.96160746e-01] [3.49694285e-01 2.03839254e-01 4.13724013e-01] [8.49694285e-01 2.96160746e-01 5.86275987e-01] [6.50305715e-01 7.03839254e-01 8.62759869e-02] [1.50305715e-01 7.96160746e-01 9.13724013e-01] [1.91703741e-01 1.91703741e-01 1.91703741e-01] [3.08296259e-01 8.08296259e-01 6.91703741e-01] [8.08296259e-01 6.91703741e-01 3.08296259e-01] [6.91703741e-01 3.08296259e-01 8.08296259e-01] [4.41703741e-01 4.41703741e-01 4.41703741e-01] [5.82962590e-02 5.58296259e-01 9.41703741e-01] [9.41703741e-01 5.82962590e-02 5.58296259e-01] [5.58296259e-01 9.41703741e-01 5.82962590e-02] [6.91703741e-01 6.91703741e-01 6.91703741e-01] [8.08296259e-01 3.08296259e-01 1.91703741e-01] [3.08296259e-01 1.91703741e-01 8.08296259e-01] [1.91703741e-01 8.08296259e-01 3.08296259e-01] [9.41703741e-01 9.41703741e-01 9.41703741e-01] [5.58296259e-01 5.82962590e-02 4.41703741e-01] [4.41703741e-01 5.58296259e-01 5.82962590e-02] [5.82962590e-02 4.41703741e-01 5.58296259e-01]] cellpar = Cell([[10.075041574178519, -2.802989008207117e-32, -1.94859986599414e-32], [2.9312393125541934e-33, 10.075041574178519, -2.8460637698369747e-19], [-5.034240950553272e-32, -2.846063769837475e-19, 10.075041574178519]]) forces = [[ 2.89763776e-31 1.65579300e-31 -8.27896502e-32] [-4.13948251e-32 2.06974125e-31 -2.06974125e-32] [ 6.41594122e-64 7.24409439e-32 -1.24184475e-31] [-4.13948251e-31 1.24184475e-31 1.86276713e-31] [ 2.69066363e-31 -8.27896502e-32 1.65579300e-31] [-1.65579300e-31 8.27896502e-32 8.27896502e-32] [ 4.13948251e-32 -2.48368951e-31 -8.27896502e-32] [-5.17435314e-32 5.79527551e-31 -4.13948251e-32] [ 1.86276713e-31 6.20922376e-32 3.31158601e-31] [ 3.10461188e-32 -2.06974125e-32 -4.13948251e-31] [ 8.27896502e-32 -1.24184475e-31 1.44881888e-31] [ 1.03487063e-31 1.24184475e-31 7.03712026e-31] [-1.99241068e-10 2.20237767e-10 -2.53679885e-10] [ 1.99241068e-10 -2.20237767e-10 -2.53679885e-10] [ 1.99241068e-10 2.20237767e-10 2.53679885e-10] [-1.99241068e-10 -2.20237767e-10 2.53679885e-10] [-2.53679885e-10 -1.99241068e-10 2.20237767e-10] [-2.53679885e-10 1.99241068e-10 -2.20237767e-10] [ 2.53679885e-10 1.99241068e-10 2.20237767e-10] [ 2.53679885e-10 -1.99241068e-10 -2.20237767e-10] [ 2.20237767e-10 -2.53679885e-10 -1.99241068e-10] [-2.20237767e-10 -2.53679885e-10 1.99241068e-10] [ 2.20237767e-10 2.53679885e-10 1.99241068e-10] [-2.20237767e-10 2.53679885e-10 -1.99241068e-10] [ 2.20237767e-10 -1.99241068e-10 -2.53679885e-10] [-2.20237767e-10 1.99241068e-10 -2.53679885e-10] [ 2.20237767e-10 1.99241068e-10 2.53679885e-10] [-2.20237767e-10 -1.99241068e-10 2.53679885e-10] [-1.99241068e-10 -2.53679885e-10 2.20237767e-10] [ 1.99241068e-10 -2.53679885e-10 -2.20237767e-10] [ 1.99241068e-10 2.53679885e-10 2.20237767e-10] [-1.99241068e-10 2.53679885e-10 -2.20237767e-10] [-2.53679885e-10 2.20237767e-10 -1.99241068e-10] [-2.53679885e-10 -2.20237767e-10 1.99241068e-10] [ 2.53679885e-10 2.20237767e-10 1.99241068e-10] [ 2.53679885e-10 -2.20237767e-10 -1.99241068e-10] [-1.99241068e-10 2.20237767e-10 -2.53679885e-10] [ 1.99241068e-10 -2.20237767e-10 -2.53679885e-10] [ 1.99241068e-10 2.20237767e-10 2.53679885e-10] [-1.99241068e-10 -2.20237767e-10 2.53679885e-10] [-2.53679885e-10 -1.99241068e-10 2.20237767e-10] [-2.53679885e-10 1.99241068e-10 -2.20237767e-10] [ 2.53679885e-10 1.99241068e-10 2.20237767e-10] [ 2.53679885e-10 -1.99241068e-10 -2.20237767e-10] [ 2.20237767e-10 -2.53679885e-10 -1.99241068e-10] [-2.20237767e-10 -2.53679885e-10 1.99241068e-10] [ 2.20237767e-10 2.53679885e-10 1.99241068e-10] [-2.20237767e-10 2.53679885e-10 -1.99241068e-10] [ 2.20237767e-10 -1.99241068e-10 -2.53679885e-10] [-2.20237767e-10 1.99241068e-10 -2.53679885e-10] [ 2.20237767e-10 1.99241068e-10 2.53679885e-10] [-2.20237767e-10 -1.99241068e-10 2.53679885e-10] [-1.99241068e-10 -2.53679885e-10 2.20237767e-10] [ 1.99241068e-10 -2.53679885e-10 -2.20237767e-10] [ 1.99241068e-10 2.53679885e-10 2.20237767e-10] [-1.99241068e-10 2.53679885e-10 -2.20237767e-10] [-2.53679885e-10 2.20237767e-10 -1.99241068e-10] [-2.53679885e-10 -2.20237767e-10 1.99241068e-10] [ 2.53679885e-10 2.20237767e-10 1.99241068e-10] [ 2.53679885e-10 -2.20237767e-10 -1.99241068e-10] [ 1.45238435e-10 1.45238435e-10 1.45238435e-10] [-1.45238435e-10 -1.45238435e-10 1.45238435e-10] [-1.45238435e-10 1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 -1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 1.45238435e-10 1.45238435e-10] [-1.45238435e-10 -1.45238435e-10 1.45238435e-10] [ 1.45238435e-10 -1.45238435e-10 -1.45238435e-10] [-1.45238435e-10 1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 1.45238435e-10 1.45238435e-10] [-1.45238435e-10 -1.45238435e-10 1.45238435e-10] [-1.45238435e-10 1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 -1.45238435e-10 -1.45238435e-10] [ 1.45238435e-10 1.45238435e-10 1.45238435e-10] [-1.45238435e-10 -1.45238435e-10 1.45238435e-10] [ 1.45238435e-10 -1.45238435e-10 -1.45238435e-10] [-1.45238435e-10 1.45238435e-10 -1.45238435e-10]] stress = [ 4.77544221e-12 4.77544221e-12 4.77544221e-12 1.52177529e-27 -2.53288986e-60 -5.60232828e-61] energy per atom = -3.6072787098873236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0