element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 15:52:13 -134.355462 0.198491 BFGS: 1 15:52:13 -134.368859 0.186148 BFGS: 2 15:52:13 -134.461182 0.031070 BFGS: 3 15:52:14 -134.461463 0.031117 BFGS: 4 15:52:14 -134.464097 0.029009 BFGS: 5 15:52:15 -134.465594 0.025333 BFGS: 6 15:52:16 -134.466393 0.021379 BFGS: 7 15:52:16 -134.466598 0.019966 BFGS: 8 15:52:16 -134.466799 0.018746 BFGS: 9 15:52:17 -134.467126 0.016823 BFGS: 10 15:52:17 -134.467470 0.014733 BFGS: 11 15:52:18 -134.467645 0.013753 BFGS: 12 15:52:19 -134.467691 0.013732 BFGS: 13 15:52:20 -134.467715 0.013742 BFGS: 14 15:52:21 -134.467770 0.013439 BFGS: 15 15:52:21 -134.467886 0.012164 BFGS: 16 15:52:22 -134.468097 0.008828 BFGS: 17 15:52:23 -134.468332 0.006922 BFGS: 18 15:52:24 -134.468455 0.003462 BFGS: 19 15:52:24 -134.468477 0.000645 BFGS: 20 15:52:25 -134.468478 0.000065 BFGS: 21 15:52:26 -134.468478 0.000004 BFGS: 22 15:52:27 -134.468478 0.000000 BFGS: 23 15:52:27 -134.468478 0.000000 Minimization converged after 23 steps. Maximum force component: 3.3793334907399083e-09 eV/Angstrom Maximum stress component: 8.041513095220311e-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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[2.96121265e-01 4.87285692e-36 0.00000000e+00] [7.03878735e-01 0.00000000e+00 3.12298314e-36] [4.35471234e-17 2.96121265e-01 5.24497648e-36] [4.35471234e-17 7.03878735e-01 0.00000000e+00] [4.35471234e-17 0.00000000e+00 2.96121265e-01] [4.35471234e-17 2.65942470e-36 7.03878735e-01] [7.96121265e-01 5.00000000e-01 5.00000000e-01] [2.03878735e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.96121265e-01 5.00000000e-01] [5.00000000e-01 2.03878735e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.96121265e-01] [5.00000000e-01 5.00000000e-01 2.03878735e-01] [3.30266199e-01 3.30266199e-01 3.30266199e-01] [6.69733801e-01 6.69733801e-01 3.30266199e-01] [6.69733801e-01 3.30266199e-01 6.69733801e-01] [3.30266199e-01 6.69733801e-01 6.69733801e-01] [3.30266199e-01 3.30266199e-01 6.69733801e-01] [6.69733801e-01 6.69733801e-01 6.69733801e-01] [3.30266199e-01 6.69733801e-01 3.30266199e-01] [6.69733801e-01 3.30266199e-01 3.30266199e-01] [8.30266199e-01 8.30266199e-01 8.30266199e-01] [1.69733801e-01 1.69733801e-01 8.30266199e-01] [1.69733801e-01 8.30266199e-01 1.69733801e-01] [8.30266199e-01 1.69733801e-01 1.69733801e-01] [8.30266199e-01 8.30266199e-01 1.69733801e-01] [1.69733801e-01 1.69733801e-01 1.69733801e-01] [8.30266199e-01 1.69733801e-01 8.30266199e-01] [1.69733801e-01 8.30266199e-01 8.30266199e-01] [4.35471234e-17 5.67651511e-87 3.72962875e-66] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.55367519e-01 6.55367519e-01] [4.35471234e-17 3.44632481e-01 6.55367519e-01] [2.59217498e-37 6.55367519e-01 3.44632481e-01] [2.87100412e-38 3.44632481e-01 3.44632481e-01] [6.55367519e-01 0.00000000e+00 6.55367519e-01] [6.55367519e-01 1.47745816e-37 3.44632481e-01] [3.44632481e-01 2.95491633e-37 6.55367519e-01] [3.44632481e-01 1.47745816e-37 3.44632481e-01] [6.55367519e-01 6.55367519e-01 7.38729082e-37] [3.44632481e-01 6.55367519e-01 8.86474899e-37] [6.55367519e-01 3.44632481e-01 0.00000000e+00] [3.44632481e-01 3.44632481e-01 2.21618725e-37] [5.00000000e-01 1.55367519e-01 1.55367519e-01] [5.00000000e-01 8.44632481e-01 1.55367519e-01] [5.00000000e-01 1.55367519e-01 8.44632481e-01] [5.00000000e-01 8.44632481e-01 8.44632481e-01] [1.55367519e-01 5.00000000e-01 1.55367519e-01] [1.55367519e-01 5.00000000e-01 8.44632481e-01] [8.44632481e-01 5.00000000e-01 1.55367519e-01] [8.44632481e-01 5.00000000e-01 8.44632481e-01] [1.55367519e-01 1.55367519e-01 5.00000000e-01] [8.44632481e-01 1.55367519e-01 5.00000000e-01] [1.55367519e-01 8.44632481e-01 5.00000000e-01] [8.44632481e-01 8.44632481e-01 5.00000000e-01]] cellpar = Cell([[10.1839280828014, -2.450277514949489e-32, 1.7903051868055898e-33], [-4.8263835358189685e-33, 10.1839280828014, -1.5499993560665665e-20], [-1.7906594402861316e-33, -1.5499993560663505e-20, 10.1839280828014]]) forces = [[ 3.37933349e-09 -8.13075741e-42 5.94077082e-43] [-3.37933349e-09 1.04605504e-32 1.04605504e-32] [-1.60153915e-42 3.37933349e-09 -5.14336383e-30] [-1.04605504e-32 -3.37933349e-09 5.15382438e-30] [-5.94194634e-43 -5.14336383e-30 3.37933349e-09] [ 1.04605504e-32 5.15382438e-30 -3.37933349e-09] [ 3.37933349e-09 -1.04605504e-32 5.23027521e-33] [-3.37933349e-09 2.09211009e-32 -5.94077082e-43] [ 5.23027521e-33 3.37933349e-09 -5.15382438e-30] [-6.53784401e-33 -3.37933349e-09 5.16297736e-30] [-8.66264332e-33 -5.13813355e-30 3.37933349e-09] [ 1.43832568e-32 5.14336383e-30 -3.37933349e-09] [ 9.92640680e-10 9.92640680e-10 9.92640680e-10] [-9.92640680e-10 -9.92640680e-10 9.92640680e-10] [-9.92640680e-10 9.92640680e-10 -9.92640680e-10] [ 9.92640680e-10 -9.92640680e-10 -9.92640680e-10] [ 9.92640680e-10 9.92640680e-10 -9.92640680e-10] [-9.92640680e-10 -9.92640680e-10 -9.92640680e-10] [ 9.92640680e-10 -9.92640680e-10 9.92640680e-10] [-9.92640680e-10 9.92640680e-10 9.92640680e-10] [ 9.92640680e-10 9.92640680e-10 9.92640680e-10] [-9.92640680e-10 -9.92640680e-10 9.92640680e-10] [-9.92640680e-10 9.92640680e-10 -9.92640680e-10] [ 9.92640680e-10 -9.92640680e-10 -9.92640680e-10] [ 9.92640680e-10 9.92640680e-10 -9.92640680e-10] [-9.92640680e-10 -9.92640680e-10 -9.92640680e-10] [ 9.92640680e-10 -9.92640680e-10 9.92640680e-10] [-9.92640680e-10 9.92640680e-10 9.92640680e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.84292934e-43 -8.99253223e-10 -8.99253223e-10] [ 1.04605504e-32 8.99253223e-10 -8.99253223e-10] [-5.23027521e-32 -8.99253223e-10 8.99253223e-10] [-5.84292934e-43 8.99253223e-10 8.99253223e-10] [-8.99253223e-10 1.36866826e-30 -8.99253223e-10] [-8.99253223e-10 -1.35820771e-30 8.99253223e-10] [ 8.99253223e-10 1.36866826e-30 -8.99253223e-10] [ 8.99253223e-10 -1.35820771e-30 8.99253223e-10] [-8.99253223e-10 -8.99253223e-10 1.40004991e-30] [ 8.99253223e-10 -8.99253223e-10 1.37912881e-30] [-8.99253223e-10 8.99253223e-10 -1.37912881e-30] [ 8.99253223e-10 8.99253223e-10 -1.35820771e-30] [ 9.15298162e-33 -8.99253223e-10 -8.99253223e-10] [-2.68058126e-43 8.99253223e-10 -8.99253223e-10] [-3.66119265e-32 -8.99253223e-10 8.99253223e-10] [-1.04605504e-32 8.99253223e-10 8.99253223e-10] [-8.99253223e-10 1.35951528e-30 -8.99253223e-10] [-8.99253223e-10 -1.36343799e-30 8.99253223e-10] [ 8.99253223e-10 1.33990175e-30 -8.99253223e-10] [ 8.99253223e-10 -1.35036230e-30 8.99253223e-10] [-8.99253223e-10 -8.99253223e-10 1.35918839e-30] [ 8.99253223e-10 -8.99253223e-10 1.37847503e-30] [-8.99253223e-10 8.99253223e-10 -1.37324475e-30] [ 8.99253223e-10 8.99253223e-10 -1.35820771e-30]] stress = [ 8.04151310e-12 8.04151310e-12 8.04151310e-12 -2.24603304e-32 1.58463246e-34 -3.27243908e-55] energy per atom = -2.490157002867678 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0