element(s): ['Al', 'Cu'] AFLOW prototype label: A4B9_cP52_215_ei_3efgi Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7121', '0.12027485', '0.8306729', '0.32467611', '0.60540785', '0.35587781', '0.85443377', '0.80973715', '0.53486432', '0.3160954', '0.030944113'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0.12027485 0.12027485 0.12027485] [0.80973715 0.80973715 0.53486432] [0.8306729 0.8306729 0.8306729 ] [0.32467611 0.32467611 0.32467611] [0.60540785 0.60540785 0.60540785] [0.35587781 0. 0. ] [0.85443377 0.5 0.5 ] [0.3160954 0.3160954 0.03094411]] spacegroup = 215 cell = [[8.7121, 0, 0], [0, 8.7121, 0], [0, 0, 8.7121]] ========================================= Step Time Energy fmax BFGS: 0 16:46:42 -179.557522 1.905986 BFGS: 1 16:46:42 -180.265186 1.019968 BFGS: 2 16:46:43 -180.684701 0.625429 BFGS: 3 16:46:43 -180.835094 0.589953 BFGS: 4 16:46:43 -181.151824 0.556972 BFGS: 5 16:46:44 -181.364403 0.669060 BFGS: 6 16:46:44 -181.707921 1.410938 BFGS: 7 16:46:45 -182.306085 0.705624 BFGS: 8 16:46:45 -182.514040 0.640571 BFGS: 9 16:46:46 -182.607766 0.417596 BFGS: 10 16:46:46 -182.734435 0.305586 BFGS: 11 16:46:47 -182.788817 0.300318 BFGS: 12 16:46:47 -182.837080 0.287902 BFGS: 13 16:46:48 -182.890809 0.389540 BFGS: 14 16:46:48 -182.947066 0.379730 BFGS: 15 16:46:48 -182.996710 0.379460 BFGS: 16 16:46:49 -183.059290 0.301987 BFGS: 17 16:46:49 -183.084799 0.290477 BFGS: 18 16:46:50 -183.157807 0.229659 BFGS: 19 16:46:50 -183.176973 0.214704 BFGS: 20 16:46:51 -183.223217 0.220076 BFGS: 21 16:46:51 -183.253706 0.202958 BFGS: 22 16:46:52 -183.272486 0.164061 BFGS: 23 16:46:52 -183.291373 0.109435 BFGS: 24 16:46:53 -183.304535 0.137049 BFGS: 25 16:46:53 -183.311901 0.136391 BFGS: 26 16:46:53 -183.316922 0.091921 BFGS: 27 16:46:54 -183.322009 0.106585 BFGS: 28 16:46:54 -183.327516 0.078878 BFGS: 29 16:46:55 -183.332170 0.099753 BFGS: 30 16:46:55 -183.336390 0.120940 BFGS: 31 16:46:56 -183.340310 0.121373 BFGS: 32 16:46:56 -183.344124 0.098218 BFGS: 33 16:46:57 -183.347796 0.051971 BFGS: 34 16:46:57 -183.349575 0.024296 BFGS: 35 16:46:58 -183.349863 0.008374 BFGS: 36 16:46:58 -183.349895 0.003665 BFGS: 37 16:46:58 -183.349901 0.002490 BFGS: 38 16:46:59 -183.349907 0.002487 BFGS: 39 16:46:59 -183.349911 0.001590 BFGS: 40 16:47:00 -183.349912 0.001282 BFGS: 41 16:47:00 -183.349913 0.001458 BFGS: 42 16:47:01 -183.349914 0.001251 BFGS: 43 16:47:01 -183.349914 0.000690 BFGS: 44 16:47:02 -183.349915 0.000365 BFGS: 45 16:47:02 -183.349915 0.000132 BFGS: 46 16:47:03 -183.349915 0.000074 BFGS: 47 16:47:03 -183.349915 0.000047 BFGS: 48 16:47:03 -183.349915 0.000025 BFGS: 49 16:47:04 -183.349915 0.000010 BFGS: 50 16:47:04 -183.349915 0.000002 BFGS: 51 16:47:05 -183.349915 0.000000 BFGS: 52 16:47:05 -183.349915 0.000000 BFGS: 53 16:47:06 -183.349915 0.000000 Minimization converged after 53 steps. Maximum force component: 6.583492163462583e-09 eV/Angstrom Maximum stress component: 9.291522271656143e-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', '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'] basis = [[1.30351019e-01 1.30351019e-01 1.30351019e-01] [8.69648981e-01 8.69648981e-01 1.30351019e-01] [8.69648981e-01 1.30351019e-01 8.69648981e-01] [1.30351019e-01 8.69648981e-01 8.69648981e-01] [8.13119794e-01 8.13119794e-01 5.26189232e-01] [1.86880206e-01 1.86880206e-01 5.26189232e-01] [1.86880206e-01 8.13119794e-01 4.73810768e-01] [8.13119794e-01 1.86880206e-01 4.73810768e-01] [5.26189232e-01 8.13119794e-01 8.13119794e-01] [5.26189232e-01 1.86880206e-01 1.86880206e-01] [4.73810768e-01 1.86880206e-01 8.13119794e-01] [4.73810768e-01 8.13119794e-01 1.86880206e-01] [8.13119794e-01 5.26189232e-01 8.13119794e-01] [1.86880206e-01 5.26189232e-01 1.86880206e-01] [8.13119794e-01 4.73810768e-01 1.86880206e-01] [1.86880206e-01 4.73810768e-01 8.13119794e-01] [8.30189931e-01 8.30189931e-01 8.30189931e-01] [1.69810069e-01 1.69810069e-01 8.30189931e-01] [1.69810069e-01 8.30189931e-01 1.69810069e-01] [8.30189931e-01 1.69810069e-01 1.69810069e-01] [3.04670138e-01 3.04670138e-01 3.04670138e-01] [6.95329862e-01 6.95329862e-01 3.04670138e-01] [6.95329862e-01 3.04670138e-01 6.95329862e-01] [3.04670138e-01 6.95329862e-01 6.95329862e-01] [6.04001567e-01 6.04001567e-01 6.04001567e-01] [3.95998433e-01 3.95998433e-01 6.04001567e-01] [3.95998433e-01 6.04001567e-01 3.95998433e-01] [6.04001567e-01 3.95998433e-01 3.95998433e-01] [3.52766820e-01 3.33279685e-37 0.00000000e+00] [6.47233180e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 3.52766820e-01 3.25916549e-35] [0.00000000e+00 6.47233180e-01 0.00000000e+00] [6.64284305e-36 7.60471948e-35 3.52766820e-01] [0.00000000e+00 6.51833098e-35 6.47233180e-01] [8.41740262e-01 5.00000000e-01 5.00000000e-01] [1.58259738e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.41740262e-01 5.00000000e-01] [5.00000000e-01 1.58259738e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.41740262e-01] [5.00000000e-01 5.00000000e-01 1.58259738e-01] [3.27733453e-01 3.27733453e-01 1.63752807e-02] [6.72266547e-01 6.72266547e-01 1.63752807e-02] [6.72266547e-01 3.27733453e-01 9.83624719e-01] [3.27733453e-01 6.72266547e-01 9.83624719e-01] [1.63752807e-02 3.27733453e-01 3.27733453e-01] [1.63752807e-02 6.72266547e-01 6.72266547e-01] [9.83624719e-01 6.72266547e-01 3.27733453e-01] [9.83624719e-01 3.27733453e-01 6.72266547e-01] [3.27733453e-01 1.63752807e-02 3.27733453e-01] [6.72266547e-01 1.63752807e-02 6.72266547e-01] [3.27733453e-01 9.83624719e-01 6.72266547e-01] [6.72266547e-01 9.83624719e-01 3.27733453e-01]] cellpar = Cell([[8.86390987089623, 8.779353590635583e-33, 5.781534673344474e-34], [-1.63552479551403e-32, 8.86390987089623, 2.2242012610736075e-18], [-5.649340329347821e-34, 2.224201261073609e-18, 8.86390987089623]]) forces = [[-5.08707832e-09 -5.08707832e-09 -5.08707832e-09] [ 5.08707832e-09 5.08707832e-09 -5.08707832e-09] [ 5.08707832e-09 -5.08707832e-09 5.08707832e-09] [-5.08707832e-09 5.08707832e-09 5.08707832e-09] [ 4.57254394e-09 4.57254394e-09 -6.16032599e-10] [-4.57254394e-09 -4.57254394e-09 -6.16032599e-10] [-4.57254394e-09 4.57254394e-09 6.16032599e-10] [ 4.57254394e-09 -4.57254394e-09 6.16032599e-10] [-6.16032599e-10 4.57254394e-09 4.57254394e-09] [-6.16032599e-10 -4.57254394e-09 -4.57254394e-09] [ 6.16032599e-10 -4.57254394e-09 4.57254394e-09] [ 6.16032599e-10 4.57254394e-09 -4.57254394e-09] [ 4.57254394e-09 -6.16032599e-10 4.57254394e-09] [-4.57254394e-09 -6.16032599e-10 -4.57254394e-09] [ 4.57254394e-09 6.16032599e-10 -4.57254394e-09] [-4.57254394e-09 6.16032599e-10 4.57254394e-09] [-9.55481266e-10 -9.55481266e-10 -9.55481266e-10] [ 9.55481266e-10 9.55481266e-10 -9.55481266e-10] [ 9.55481266e-10 -9.55481266e-10 9.55481266e-10] [-9.55481266e-10 9.55481266e-10 9.55481266e-10] [ 2.43526908e-09 2.43526908e-09 2.43526908e-09] [-2.43526908e-09 -2.43526908e-09 2.43526908e-09] [-2.43526908e-09 2.43526908e-09 -2.43526908e-09] [ 2.43526908e-09 -2.43526908e-09 -2.43526908e-09] [-1.97048906e-09 -1.97048906e-09 -1.97048906e-09] [ 1.97048906e-09 1.97048906e-09 -1.97048906e-09] [ 1.97048906e-09 -1.97048906e-09 1.97048906e-09] [-1.97048906e-09 1.97048906e-09 1.97048906e-09] [-6.58349216e-09 -3.64187082e-32 -7.28374163e-32] [ 6.58349216e-09 7.28374163e-32 1.45674833e-31] [-7.28374163e-32 -6.58349216e-09 -1.65198110e-27] [ 1.45674833e-31 6.58349216e-09 1.65205394e-27] [ 4.19593479e-43 -1.65205394e-27 -6.58349216e-09] [ 7.28374163e-32 1.65212677e-27 6.58349216e-09] [-5.41415712e-09 -5.36250937e-42 -3.53141419e-43] [ 5.41415712e-09 5.36250922e-42 -5.82699330e-31] [ 9.98993485e-42 -5.41415712e-09 -1.35856245e-27] [-5.82699330e-31 5.41415712e-09 1.35856245e-27] [ 3.45066868e-43 -1.35856245e-27 -5.41415712e-09] [-3.45066868e-43 1.35797975e-27 5.41415712e-09] [ 7.37567892e-10 7.37567892e-10 3.47685872e-09] [-7.37567892e-10 -7.37567892e-10 3.47685872e-09] [-7.37567892e-10 7.37567892e-10 -3.47685872e-09] [ 7.37567892e-10 -7.37567892e-10 -3.47685872e-09] [ 3.47685872e-09 7.37567892e-10 7.37567892e-10] [ 3.47685872e-09 -7.37567892e-10 -7.37567892e-10] [-3.47685872e-09 -7.37567892e-10 7.37567892e-10] [-3.47685872e-09 7.37567892e-10 -7.37567892e-10] [ 7.37567892e-10 3.47685872e-09 7.37567892e-10] [-7.37567892e-10 3.47685872e-09 -7.37567892e-10] [ 7.37567892e-10 -3.47685872e-09 -7.37567892e-10] [-7.37567892e-10 -3.47685872e-09 7.37567892e-10]] stress = [-9.29152227e-11 -9.29152227e-11 -9.29152227e-11 -3.73978283e-29 -3.11739251e-60 -1.15905218e-59] energy per atom = -3.525959896196565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0