element(s): ['Al', 'Fe'] AFLOW prototype label: A8B5_cI52_217_cg_ce Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1624', '0.39340784', '0.16697529', '0.64828855', '0.18690585', '0.46395219'] model name: MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe'] representative atom coordinates = [[0.39340784 0.39340784 0.39340784] [0.18690585 0.18690585 0.46395219] [0.16697529 0.16697529 0.16697529] [0.64828855 0. 0. ]] spacegroup = 217 cell = [[9.1624, 0, 0], [0, 9.1624, 0], [0, 0, 9.1624]] ========================================= Step Time Energy fmax BFGS: 0 11:31:21 -201.692937 0.739738 BFGS: 1 11:31:22 -201.826188 0.682866 BFGS: 2 11:31:22 -202.306977 0.609259 BFGS: 3 11:31:22 -202.578676 0.604080 BFGS: 4 11:31:22 -202.697577 0.585560 BFGS: 5 11:31:22 -202.760585 0.567332 BFGS: 6 11:31:22 -202.848185 0.543146 BFGS: 7 11:31:22 -202.943325 0.519019 BFGS: 8 11:31:23 -203.042285 0.495021 BFGS: 9 11:31:23 -203.139273 0.470899 BFGS: 10 11:31:23 -203.228301 0.446307 BFGS: 11 11:31:23 -203.304350 0.420935 BFGS: 12 11:31:23 -203.364343 0.394597 BFGS: 13 11:31:23 -203.408152 0.367335 BFGS: 14 11:31:23 -203.439961 0.339541 BFGS: 15 11:31:23 -203.468888 0.312019 BFGS: 16 11:31:23 -203.502862 0.285409 BFGS: 17 11:31:23 -203.543516 0.259755 BFGS: 18 11:31:23 -203.589553 0.234864 BFGS: 19 11:31:23 -203.638990 0.254514 BFGS: 20 11:31:23 -203.689646 0.267641 BFGS: 21 11:31:23 -203.739249 0.270970 BFGS: 22 11:31:23 -203.785593 0.265236 BFGS: 23 11:31:23 -203.826739 0.251045 BFGS: 24 11:31:24 -203.861199 0.228706 BFGS: 25 11:31:24 -203.888069 0.198003 BFGS: 26 11:31:24 -203.907181 0.157715 BFGS: 27 11:31:24 -203.919561 0.103861 BFGS: 28 11:31:24 -203.926613 0.108728 BFGS: 29 11:31:24 -203.935941 0.081841 BFGS: 30 11:31:24 -203.940514 0.038342 BFGS: 31 11:31:24 -203.941588 0.015881 BFGS: 32 11:31:24 -203.941777 0.012602 BFGS: 33 11:31:24 -203.941934 0.011933 BFGS: 34 11:31:24 -203.942158 0.009246 BFGS: 35 11:31:24 -203.942353 0.006988 BFGS: 36 11:31:25 -203.942460 0.004025 BFGS: 37 11:31:25 -203.942490 0.001623 BFGS: 38 11:31:25 -203.942496 0.000915 BFGS: 39 11:31:25 -203.942497 0.000975 BFGS: 40 11:31:25 -203.942498 0.000779 BFGS: 41 11:31:25 -203.942499 0.000559 BFGS: 42 11:31:25 -203.942500 0.000354 BFGS: 43 11:31:26 -203.942500 0.000177 BFGS: 44 11:31:26 -203.942500 0.000090 BFGS: 45 11:31:26 -203.942501 0.000014 BFGS: 46 11:31:26 -203.942501 0.000001 BFGS: 47 11:31:26 -203.942501 0.000000 BFGS: 48 11:31:26 -203.942501 0.000000 BFGS: 49 11:31:26 -203.942501 0.000000 Minimization converged after 49 steps. Maximum force component: 4.72256501728626e-09 eV/Angstrom Maximum stress component: 2.4486819546068566e-10 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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[3.89102550e-01 3.89102550e-01 3.89102550e-01] [6.10897450e-01 6.10897450e-01 3.89102550e-01] [6.10897450e-01 3.89102550e-01 6.10897450e-01] [3.89102550e-01 6.10897450e-01 6.10897450e-01] [8.89102550e-01 8.89102550e-01 8.89102550e-01] [1.10897450e-01 1.10897450e-01 8.89102550e-01] [1.10897450e-01 8.89102550e-01 1.10897450e-01] [8.89102550e-01 1.10897450e-01 1.10897450e-01] [1.83972699e-01 1.83972699e-01 4.72592591e-01] [8.16027301e-01 8.16027301e-01 4.72592591e-01] [8.16027301e-01 1.83972699e-01 5.27407409e-01] [1.83972699e-01 8.16027301e-01 5.27407409e-01] [4.72592591e-01 1.83972699e-01 1.83972699e-01] [4.72592591e-01 8.16027301e-01 8.16027301e-01] [5.27407409e-01 8.16027301e-01 1.83972699e-01] [5.27407409e-01 1.83972699e-01 8.16027301e-01] [1.83972699e-01 4.72592591e-01 1.83972699e-01] [8.16027301e-01 4.72592591e-01 8.16027301e-01] [1.83972699e-01 5.27407409e-01 8.16027301e-01] [8.16027301e-01 5.27407409e-01 1.83972699e-01] [6.83972699e-01 6.83972699e-01 9.72592591e-01] [3.16027301e-01 3.16027301e-01 9.72592591e-01] [3.16027301e-01 6.83972699e-01 2.74074090e-02] [6.83972699e-01 3.16027301e-01 2.74074090e-02] [9.72592591e-01 6.83972699e-01 6.83972699e-01] [9.72592591e-01 3.16027301e-01 3.16027301e-01] [2.74074090e-02 3.16027301e-01 6.83972699e-01] [2.74074090e-02 6.83972699e-01 3.16027301e-01] [6.83972699e-01 9.72592591e-01 6.83972699e-01] [3.16027301e-01 9.72592591e-01 3.16027301e-01] [6.83972699e-01 2.74074090e-02 3.16027301e-01] [3.16027301e-01 2.74074090e-02 6.83972699e-01] [1.79899170e-01 1.79899170e-01 1.79899170e-01] [8.20100830e-01 8.20100830e-01 1.79899170e-01] [8.20100830e-01 1.79899170e-01 8.20100830e-01] [1.79899170e-01 8.20100830e-01 8.20100830e-01] [6.79899170e-01 6.79899170e-01 6.79899170e-01] [3.20100830e-01 3.20100830e-01 6.79899170e-01] [3.20100830e-01 6.79899170e-01 3.20100830e-01] [6.79899170e-01 3.20100830e-01 3.20100830e-01] [6.45025520e-01 4.84686556e-17 4.84686556e-17] [3.54974480e-01 4.84686556e-17 4.84686556e-17] [4.84686556e-17 6.45025520e-01 4.84686556e-17] [4.84686556e-17 3.54974480e-01 4.84686556e-17] [4.84686556e-17 4.84686556e-17 6.45025520e-01] [4.84686556e-17 4.84686556e-17 3.54974480e-01] [1.45025520e-01 5.00000000e-01 5.00000000e-01] [8.54974480e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.45025520e-01 5.00000000e-01] [5.00000000e-01 8.54974480e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.45025520e-01] [5.00000000e-01 5.00000000e-01 8.54974480e-01]] cellpar = Cell([[8.930035856159229, 1.1460121365513767e-32, 3.7677954254531412e-34], [-6.080669789751557e-32, 8.930035856159229, 6.683269267750385e-20], [4.111606503866371e-34, 6.683269267751888e-20, 8.930035856159229]]) forces = [[ 4.17045489e-09 4.17045489e-09 4.17045489e-09] [-4.17045489e-09 -4.17045489e-09 4.17045489e-09] [-4.17045489e-09 4.17045489e-09 -4.17045489e-09] [ 4.17045489e-09 -4.17045489e-09 -4.17045489e-09] [ 4.17045489e-09 4.17045489e-09 4.17045489e-09] [-4.17045489e-09 -4.17045489e-09 4.17045489e-09] [-4.17045489e-09 4.17045489e-09 -4.17045489e-09] [ 4.17045489e-09 -4.17045489e-09 -4.17045489e-09] [ 1.34758850e-09 1.34758850e-09 -4.72256502e-09] [-1.34758850e-09 -1.34758850e-09 -4.72256502e-09] [-1.34758850e-09 1.34758850e-09 4.72256502e-09] [ 1.34758850e-09 -1.34758850e-09 4.72256502e-09] [-4.72256502e-09 1.34758850e-09 1.34758850e-09] [-4.72256502e-09 -1.34758850e-09 -1.34758850e-09] [ 4.72256502e-09 -1.34758850e-09 1.34758850e-09] [ 4.72256502e-09 1.34758850e-09 -1.34758850e-09] [ 1.34758850e-09 -4.72256502e-09 1.34758850e-09] [-1.34758850e-09 -4.72256502e-09 -1.34758850e-09] [ 1.34758850e-09 4.72256502e-09 -1.34758850e-09] [-1.34758850e-09 4.72256502e-09 1.34758850e-09] [ 1.34758850e-09 1.34758850e-09 -4.72256502e-09] [-1.34758850e-09 -1.34758850e-09 -4.72256502e-09] [-1.34758850e-09 1.34758850e-09 4.72256502e-09] [ 1.34758850e-09 -1.34758850e-09 4.72256502e-09] [-4.72256502e-09 1.34758850e-09 1.34758850e-09] [-4.72256502e-09 -1.34758850e-09 -1.34758850e-09] [ 4.72256502e-09 -1.34758850e-09 1.34758850e-09] [ 4.72256502e-09 1.34758850e-09 -1.34758850e-09] [ 1.34758850e-09 -4.72256502e-09 1.34758850e-09] [-1.34758850e-09 -4.72256502e-09 -1.34758850e-09] [ 1.34758850e-09 4.72256502e-09 -1.34758850e-09] [-1.34758850e-09 4.72256502e-09 1.34758850e-09] [-2.09087750e-09 -2.09087750e-09 -2.09087750e-09] [ 2.09087750e-09 2.09087750e-09 -2.09087750e-09] [ 2.09087750e-09 -2.09087750e-09 2.09087750e-09] [-2.09087750e-09 2.09087750e-09 2.09087750e-09] [-2.09087750e-09 -2.09087750e-09 -2.09087750e-09] [ 2.09087750e-09 2.09087750e-09 -2.09087750e-09] [ 2.09087750e-09 -2.09087750e-09 2.09087750e-09] [-2.09087750e-09 2.09087750e-09 2.09087750e-09] [ 1.15379667e-09 1.83451984e-32 -3.66903967e-32] [-1.15379667e-09 -3.21040971e-32 3.66903967e-32] [-4.58629959e-32 1.15379667e-09 8.63505362e-30] [ 3.66903967e-32 -1.15379667e-09 -8.67174402e-30] [ 5.31236154e-44 8.59836323e-30 1.15379667e-09] [-1.83451984e-32 -8.59377693e-30 -1.15379667e-09] [ 1.15379667e-09 3.66903967e-32 -3.66903967e-32] [-1.15379667e-09 -3.66903967e-32 5.04492955e-32] [-3.66903967e-32 1.15379667e-09 8.64422622e-30] [ 3.66903967e-32 -1.15379667e-09 -8.67174402e-30] [ 5.31236154e-44 8.59836323e-30 1.15379667e-09] [-2.75177975e-32 -8.60753582e-30 -1.15379667e-09]] stress = [ 2.44868195e-10 2.44868195e-10 2.44868195e-10 1.96074357e-27 -6.44025128e-35 -2.55878870e-52] energy per atom = -3.9219711636216976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0