element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 10:14:48 -72.389193 0.629354 BFGS: 1 10:14:52 -72.416094 0.596814 BFGS: 2 10:14:54 -72.520742 0.424242 BFGS: 3 10:14:54 -72.569533 0.265009 BFGS: 4 10:14:54 -72.583046 0.198722 BFGS: 5 10:14:54 -72.589340 0.170097 BFGS: 6 10:14:54 -72.593713 0.091953 BFGS: 7 10:14:54 -72.594974 0.086755 BFGS: 8 10:14:54 -72.595778 0.082541 BFGS: 9 10:14:54 -72.596989 0.078774 BFGS: 10 10:14:54 -72.598732 0.064197 BFGS: 11 10:14:54 -72.600195 0.048251 BFGS: 12 10:14:54 -72.600761 0.064899 BFGS: 13 10:14:54 -72.600909 0.069020 BFGS: 14 10:14:54 -72.601063 0.070915 BFGS: 15 10:14:54 -72.601496 0.073838 BFGS: 16 10:14:54 -72.602578 0.078575 BFGS: 17 10:14:54 -72.604833 0.099643 BFGS: 18 10:14:54 -72.607266 0.123102 BFGS: 19 10:14:54 -72.609905 0.140007 BFGS: 20 10:14:54 -72.612695 0.153499 BFGS: 21 10:14:54 -72.615588 0.165133 BFGS: 22 10:14:54 -72.618535 0.175918 BFGS: 23 10:14:54 -72.621456 0.187156 BFGS: 24 10:14:54 -72.624294 0.198596 BFGS: 25 10:14:54 -72.626999 0.210230 BFGS: 26 10:14:54 -72.629534 0.221695 BFGS: 27 10:14:54 -72.631963 0.231371 BFGS: 28 10:14:54 -72.634503 0.236721 BFGS: 29 10:14:54 -72.637030 0.240952 BFGS: 30 10:14:54 -72.639554 0.244363 BFGS: 31 10:14:54 -72.642062 0.247443 BFGS: 32 10:14:54 -72.644565 0.250181 BFGS: 33 10:14:55 -72.647078 0.252518 BFGS: 34 10:14:55 -72.649609 0.254483 BFGS: 35 10:14:55 -72.652177 0.256004 BFGS: 36 10:14:55 -72.654797 0.257000 BFGS: 37 10:14:55 -72.657498 0.263109 BFGS: 38 10:14:55 -72.660320 0.276070 BFGS: 39 10:14:55 -72.663301 0.288693 BFGS: 40 10:14:55 -72.666495 0.300934 BFGS: 41 10:14:55 -72.669948 0.312750 BFGS: 42 10:14:55 -72.673701 0.324103 BFGS: 43 10:14:55 -72.677775 0.334955 BFGS: 44 10:14:55 -72.682176 0.345299 BFGS: 45 10:14:56 -72.686882 0.355129 BFGS: 46 10:14:56 -72.691855 0.364442 BFGS: 47 10:14:56 -72.697037 0.373204 BFGS: 48 10:14:56 -72.702362 0.381317 BFGS: 49 10:14:56 -72.707755 0.388577 BFGS: 50 10:14:56 -72.713165 0.394597 BFGS: 51 10:14:56 -72.718574 0.398729 BFGS: 52 10:14:56 -72.724148 0.399985 BFGS: 53 10:14:56 -72.730199 0.396657 BFGS: 54 10:14:56 -72.737754 0.385621 BFGS: 55 10:14:56 -72.747516 0.369431 BFGS: 56 10:14:56 -72.764524 0.373134 BFGS: 57 10:14:56 -72.779499 0.371149 BFGS: 58 10:14:56 -72.791107 0.395744 BFGS: 59 10:14:56 -72.809542 0.317784 BFGS: 60 10:14:56 -72.819966 0.268860 BFGS: 61 10:14:56 -72.829872 0.187642 BFGS: 62 10:14:56 -72.836703 0.157453 BFGS: 63 10:14:56 -72.839885 0.138338 BFGS: 64 10:14:56 -72.841809 0.156863 BFGS: 65 10:14:57 -72.842731 0.154668 BFGS: 66 10:14:57 -72.851268 0.134428 BFGS: 67 10:14:57 -72.857726 0.110548 BFGS: 68 10:14:57 -72.862026 0.096441 BFGS: 69 10:14:57 -72.864852 0.066265 BFGS: 70 10:14:57 -72.866123 0.018381 BFGS: 71 10:14:57 -72.866199 0.004463 BFGS: 72 10:14:57 -72.866215 0.000732 BFGS: 73 10:14:57 -72.866215 0.000154 BFGS: 74 10:14:57 -72.866215 0.000025 BFGS: 75 10:14:57 -72.866215 0.000007 BFGS: 76 10:14:57 -72.866215 0.000001 BFGS: 77 10:14:57 -72.866215 0.000000 BFGS: 78 10:14:57 -72.866215 0.000000 Minimization converged after 78 steps. Maximum force component: 7.0320578873794845e-09 eV/Angstrom Maximum stress component: 4.721893925179854e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.40927372e-01 0.00000000e+00 5.00000000e-01] [2.59072628e-01 5.05477265e-35 5.00000000e-01] [2.40927372e-01 5.00000000e-01 5.00000000e-01] [7.59072628e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.20145258e-53 0.00000000e+00] [1.25201016e-52 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.81525298e-37] [7.50000000e-01 2.50000000e-01 5.84165591e-37] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [5.86800458e-38 7.56630587e-01 5.00000000e-01] [3.61579845e-40 2.43369413e-01 5.00000000e-01] [5.00000000e-01 2.56630587e-01 5.00000000e-01] [5.00000000e-01 7.43369413e-01 5.00000000e-01]] cellpar = Cell([[8.005420386322715, 1.144971187582188e-37, 0.0], [-3.831259362313985e-36, 5.691053589255087, 0.0], [0.0, 0.0, 3.9998665163337157]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.04898343e-09 1.40295303e-31 0.00000000e+00] [-3.04898343e-09 -7.01476513e-32 0.00000000e+00] [ 3.04898343e-09 1.40295303e-31 0.00000000e+00] [-3.04898343e-09 -6.13791949e-32 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.40058184e-31 -5.61181211e-31 0.00000000e+00] [-7.37873713e-69 1.09605705e-32 0.00000000e+00] [ 7.89395397e-31 1.12902876e-68 0.00000000e+00] [-2.88622692e-30 -1.14866779e-30 0.00000000e+00] [-4.73403337e-45 7.03205789e-09 0.00000000e+00] [ 4.73403337e-45 -7.03205789e-09 0.00000000e+00] [-4.73403337e-45 7.03205789e-09 0.00000000e+00] [ 4.73403337e-45 -7.03205789e-09 0.00000000e+00]] stress = [-5.15600046e-11 -2.75317271e-10 -4.72189393e-10 0.00000000e+00 0.00000000e+00 1.35273786e-34] energy per atom = -4.5363440538000575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0