element(s): ['Al', 'Mg'] AFLOW prototype label: A12B17_cI58_217_g_acg Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082'] model name: EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.09044283 0.09044283 0.72399288] [0. 0. 0. ] [0.17239686 0.17239686 0.17239686] [0.35667725 0.35667725 0.95944082]] spacegroup = 217 cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]] ========================================= Step Time Energy fmax BFGS: 0 12:40:24 -134.720078 0.1290 BFGS: 1 12:40:24 -134.732062 0.1233 BFGS: 2 12:40:24 -134.805500 0.0626 BFGS: 3 12:40:24 -134.806303 0.0572 BFGS: 4 12:40:25 -134.810710 0.0294 BFGS: 5 12:40:25 -134.810810 0.0287 BFGS: 6 12:40:25 -134.811196 0.0258 BFGS: 7 12:40:25 -134.811611 0.0226 BFGS: 8 12:40:25 -134.812039 0.0193 BFGS: 9 12:40:26 -134.812266 0.0180 BFGS: 10 12:40:26 -134.812427 0.0176 BFGS: 11 12:40:26 -134.812622 0.0170 BFGS: 12 12:40:26 -134.812854 0.0156 BFGS: 13 12:40:26 -134.813018 0.0137 BFGS: 14 12:40:26 -134.813099 0.0122 BFGS: 15 12:40:26 -134.813167 0.0109 BFGS: 16 12:40:26 -134.813289 0.0090 BFGS: 17 12:40:26 -134.813491 0.0098 BFGS: 18 12:40:26 -134.813703 0.0072 BFGS: 19 12:40:26 -134.813802 0.0029 BFGS: 20 12:40:27 -134.813818 0.0009 BFGS: 21 12:40:27 -134.813819 0.0007 BFGS: 22 12:40:27 -134.813820 0.0006 BFGS: 23 12:40:27 -134.813820 0.0003 BFGS: 24 12:40:27 -134.813821 0.0001 BFGS: 25 12:40:27 -134.813821 0.0000 BFGS: 26 12:40:27 -134.813821 0.0000 BFGS: 27 12:40:27 -134.813821 0.0000 BFGS: 28 12:40:27 -134.813821 0.0000 BFGS: 29 12:40:27 -134.813821 0.0000 Minimization converged after 29 steps. Maximum force component: 5.64802978883986e-10 eV/Angstrom Maximum stress component: 2.6314802720442458e-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', '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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[9.00144159e-02 9.00144159e-02 7.26001457e-01] [9.09985584e-01 9.09985584e-01 7.26001457e-01] [9.09985584e-01 9.00144159e-02 2.73998543e-01] [9.00144159e-02 9.09985584e-01 2.73998543e-01] [7.26001457e-01 9.00144159e-02 9.00144159e-02] [7.26001457e-01 9.09985584e-01 9.09985584e-01] [2.73998543e-01 9.09985584e-01 9.00144159e-02] [2.73998543e-01 9.00144159e-02 9.09985584e-01] [9.00144159e-02 7.26001457e-01 9.00144159e-02] [9.09985584e-01 7.26001457e-01 9.09985584e-01] [9.00144159e-02 2.73998543e-01 9.09985584e-01] [9.09985584e-01 2.73998543e-01 9.00144159e-02] [5.90014416e-01 5.90014416e-01 2.26001457e-01] [4.09985584e-01 4.09985584e-01 2.26001457e-01] [4.09985584e-01 5.90014416e-01 7.73998543e-01] [5.90014416e-01 4.09985584e-01 7.73998543e-01] [2.26001457e-01 5.90014416e-01 5.90014416e-01] [2.26001457e-01 4.09985584e-01 4.09985584e-01] [7.73998543e-01 4.09985584e-01 5.90014416e-01] [7.73998543e-01 5.90014416e-01 4.09985584e-01] [5.90014416e-01 2.26001457e-01 5.90014416e-01] [4.09985584e-01 2.26001457e-01 4.09985584e-01] [5.90014416e-01 7.73998543e-01 4.09985584e-01] [4.09985584e-01 7.73998543e-01 5.90014416e-01] [2.10958724e-17 2.10958724e-17 2.56788308e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.74611898e-01 1.74611898e-01 1.74611898e-01] [8.25388102e-01 8.25388102e-01 1.74611898e-01] [8.25388102e-01 1.74611898e-01 8.25388102e-01] [1.74611898e-01 8.25388102e-01 8.25388102e-01] [6.74611898e-01 6.74611898e-01 6.74611898e-01] [3.25388102e-01 3.25388102e-01 6.74611898e-01] [3.25388102e-01 6.74611898e-01 3.25388102e-01] [6.74611898e-01 3.25388102e-01 3.25388102e-01] [3.58277328e-01 3.58277328e-01 9.59125001e-01] [6.41722672e-01 6.41722672e-01 9.59125001e-01] [6.41722672e-01 3.58277328e-01 4.08749988e-02] [3.58277328e-01 6.41722672e-01 4.08749988e-02] [9.59125001e-01 3.58277328e-01 3.58277328e-01] [9.59125001e-01 6.41722672e-01 6.41722672e-01] [4.08749988e-02 6.41722672e-01 3.58277328e-01] [4.08749988e-02 3.58277328e-01 6.41722672e-01] [3.58277328e-01 9.59125001e-01 3.58277328e-01] [6.41722672e-01 9.59125001e-01 6.41722672e-01] [3.58277328e-01 4.08749988e-02 6.41722672e-01] [6.41722672e-01 4.08749988e-02 3.58277328e-01] [8.58277328e-01 8.58277328e-01 4.59125001e-01] [1.41722672e-01 1.41722672e-01 4.59125001e-01] [1.41722672e-01 8.58277328e-01 5.40874999e-01] [8.58277328e-01 1.41722672e-01 5.40874999e-01] [4.59125001e-01 8.58277328e-01 8.58277328e-01] [4.59125001e-01 1.41722672e-01 1.41722672e-01] [5.40874999e-01 1.41722672e-01 8.58277328e-01] [5.40874999e-01 8.58277328e-01 1.41722672e-01] [8.58277328e-01 4.59125001e-01 8.58277328e-01] [1.41722672e-01 4.59125001e-01 1.41722672e-01] [8.58277328e-01 5.40874999e-01 1.41722672e-01] [1.41722672e-01 5.40874999e-01 8.58277328e-01]] cellpar = Cell([[10.53938817174604, 9.711016616556633e-33, -3.759128643559625e-33], [2.8545838205626836e-32, 10.53938817174604, 9.602689440030433e-19], [9.12254284279074e-33, 9.60268944003036e-19, 10.53938817174604]]) forces = [[-5.64802979e-10 -5.64802979e-10 9.32874579e-11] [ 5.64802979e-10 5.64802979e-10 9.32874579e-11] [ 5.64802979e-10 -5.64802979e-10 -9.32874579e-11] [-5.64802979e-10 5.64802979e-10 -9.32874579e-11] [ 9.32874579e-11 -5.64802979e-10 -5.64802979e-10] [ 9.32874579e-11 5.64802979e-10 5.64802979e-10] [-9.32874579e-11 5.64802979e-10 -5.64802979e-10] [-9.32874579e-11 -5.64802979e-10 5.64802979e-10] [-5.64802979e-10 9.32874579e-11 -5.64802979e-10] [ 5.64802979e-10 9.32874579e-11 5.64802979e-10] [-5.64802979e-10 -9.32874579e-11 5.64802979e-10] [ 5.64802979e-10 -9.32874579e-11 -5.64802979e-10] [-5.64802979e-10 -5.64802979e-10 9.32874579e-11] [ 5.64802979e-10 5.64802979e-10 9.32874579e-11] [ 5.64802979e-10 -5.64802979e-10 -9.32874579e-11] [-5.64802979e-10 5.64802979e-10 -9.32874579e-11] [ 9.32874579e-11 -5.64802979e-10 -5.64802979e-10] [ 9.32874579e-11 5.64802979e-10 5.64802979e-10] [-9.32874579e-11 5.64802979e-10 -5.64802979e-10] [-9.32874579e-11 -5.64802979e-10 5.64802979e-10] [-5.64802979e-10 9.32874579e-11 -5.64802979e-10] [ 5.64802979e-10 9.32874579e-11 5.64802979e-10] [-5.64802979e-10 -9.32874579e-11 5.64802979e-10] [ 5.64802979e-10 -9.32874579e-11 -5.64802979e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.68952108e-10 1.68952108e-10 1.68952108e-10] [-1.68952108e-10 -1.68952108e-10 1.68952108e-10] [-1.68952108e-10 1.68952108e-10 -1.68952108e-10] [ 1.68952108e-10 -1.68952108e-10 -1.68952108e-10] [ 1.68952108e-10 1.68952108e-10 1.68952108e-10] [-1.68952108e-10 -1.68952108e-10 1.68952108e-10] [-1.68952108e-10 1.68952108e-10 -1.68952108e-10] [ 1.68952108e-10 -1.68952108e-10 -1.68952108e-10] [-1.00257291e-10 -1.00257291e-10 -1.45004268e-10] [ 1.00257291e-10 1.00257291e-10 -1.45004268e-10] [ 1.00257291e-10 -1.00257291e-10 1.45004268e-10] [-1.00257291e-10 1.00257291e-10 1.45004268e-10] [-1.45004268e-10 -1.00257291e-10 -1.00257291e-10] [-1.45004268e-10 1.00257291e-10 1.00257291e-10] [ 1.45004268e-10 1.00257291e-10 -1.00257291e-10] [ 1.45004268e-10 -1.00257291e-10 1.00257291e-10] [-1.00257291e-10 -1.45004268e-10 -1.00257291e-10] [ 1.00257291e-10 -1.45004268e-10 1.00257291e-10] [-1.00257291e-10 1.45004268e-10 1.00257291e-10] [ 1.00257291e-10 1.45004268e-10 -1.00257291e-10] [-1.00257291e-10 -1.00257291e-10 -1.45004268e-10] [ 1.00257291e-10 1.00257291e-10 -1.45004268e-10] [ 1.00257291e-10 -1.00257291e-10 1.45004268e-10] [-1.00257291e-10 1.00257291e-10 1.45004268e-10] [-1.45004268e-10 -1.00257291e-10 -1.00257291e-10] [-1.45004268e-10 1.00257291e-10 1.00257291e-10] [ 1.45004268e-10 1.00257291e-10 -1.00257291e-10] [ 1.45004268e-10 -1.00257291e-10 1.00257291e-10] [-1.00257291e-10 -1.45004268e-10 -1.00257291e-10] [ 1.00257291e-10 -1.45004268e-10 1.00257291e-10] [-1.00257291e-10 1.45004268e-10 1.00257291e-10] [ 1.00257291e-10 1.45004268e-10 -1.00257291e-10]] stress = [ 2.63148027e-11 2.63148027e-11 2.63148027e-11 1.06602540e-27 1.47954574e-34 -2.69794210e-51] energy per atom = -2.3243762180162313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0