element(s): ['Al', 'H'] AFLOW prototype label: AB3_cF64_227_c_f Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9906', '0.92819386'] model name: MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'H'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.19680614 0. 0. ]] spacegroup = 227 cell = [[8.9906, 0, 0], [0, 8.9906, 0], [0, 0, 8.9906]] ========================================= Step Time Energy fmax BFGS: 0 13:58:20 -165.556707 0.6574 BFGS: 1 13:58:20 -165.860808 0.6461 BFGS: 2 13:58:20 -167.252822 0.4380 BFGS: 3 13:58:20 -167.985619 0.2996 BFGS: 4 13:58:20 -168.068716 0.2508 BFGS: 5 13:58:21 -168.071837 0.2528 BFGS: 6 13:58:21 -168.103003 0.2628 BFGS: 7 13:58:21 -168.131751 0.2646 BFGS: 8 13:58:21 -168.161368 0.2633 BFGS: 9 13:58:21 -168.191957 0.2604 BFGS: 10 13:58:21 -168.223206 0.2566 BFGS: 11 13:58:21 -168.254832 0.2521 BFGS: 12 13:58:21 -168.286597 0.2471 BFGS: 13 13:58:21 -168.318304 0.2418 BFGS: 14 13:58:21 -168.349783 0.2362 BFGS: 15 13:58:21 -168.380893 0.2303 BFGS: 16 13:58:21 -168.411514 0.2242 BFGS: 17 13:58:21 -168.441548 0.2180 BFGS: 18 13:58:21 -168.470913 0.2116 BFGS: 19 13:58:21 -168.499544 0.2052 BFGS: 20 13:58:21 -168.527387 0.1986 BFGS: 21 13:58:21 -168.554401 0.1919 BFGS: 22 13:58:21 -168.580549 0.1852 BFGS: 23 13:58:21 -168.605805 0.1783 BFGS: 24 13:58:21 -168.630146 0.1715 BFGS: 25 13:58:22 -168.653551 0.1645 BFGS: 26 13:58:22 -168.676005 0.1575 BFGS: 27 13:58:22 -168.697494 0.1505 BFGS: 28 13:58:22 -168.718006 0.1433 BFGS: 29 13:58:22 -168.737530 0.1362 BFGS: 30 13:58:22 -168.756057 0.1290 BFGS: 31 13:58:22 -168.773577 0.1217 BFGS: 32 13:58:22 -168.790082 0.1144 BFGS: 33 13:58:22 -168.805563 0.1070 BFGS: 34 13:58:22 -168.820014 0.0996 BFGS: 35 13:58:22 -168.833426 0.0921 BFGS: 36 13:58:22 -168.845793 0.0846 BFGS: 37 13:58:22 -168.857105 0.0771 BFGS: 38 13:58:22 -168.867358 0.0694 BFGS: 39 13:58:22 -168.876542 0.0618 BFGS: 40 13:58:22 -168.884651 0.0541 BFGS: 41 13:58:22 -168.891678 0.0463 BFGS: 42 13:58:22 -168.897616 0.0385 BFGS: 43 13:58:22 -168.902457 0.0306 BFGS: 44 13:58:22 -168.906193 0.0227 BFGS: 45 13:58:23 -168.908818 0.0148 BFGS: 46 13:58:23 -168.910324 0.0067 BFGS: 47 13:58:23 -168.910718 0.0000 BFGS: 48 13:58:23 -168.910718 0.0000 BFGS: 49 13:58:23 -168.910718 0.0000 BFGS: 50 13:58:23 -168.910718 0.0000 BFGS: 51 13:58:23 -168.910718 0.0000 BFGS: 52 13:58:23 -168.910718 0.0000 BFGS: 53 13:58:23 -168.910718 0.0000 Minimization converged after 53 steps. Maximum force component: 4.90300378350068e-10 eV/Angstrom Maximum stress component: 8.402171462369214e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [1.86837746e-01 0.00000000e+00 1.79495033e-32] [8.13162254e-01 5.00000000e-01 5.00000000e-01] [3.13162254e-01 5.00000000e-01 0.00000000e+00] [6.86837746e-01 0.00000000e+00 5.00000000e-01] [2.38810542e-32 1.86837746e-01 0.00000000e+00] [5.00000000e-01 8.13162254e-01 5.00000000e-01] [0.00000000e+00 3.13162254e-01 5.00000000e-01] [5.00000000e-01 6.86837746e-01 0.00000000e+00] [0.00000000e+00 1.44182331e-34 1.86837746e-01] [5.00000000e-01 5.00000000e-01 8.13162254e-01] [5.00000000e-01 5.94474842e-33 3.13162254e-01] [0.00000000e+00 5.00000000e-01 6.86837746e-01] [7.50000000e-01 4.36837746e-01 7.50000000e-01] [2.50000000e-01 6.31622539e-02 2.50000000e-01] [2.50000000e-01 5.63162254e-01 7.50000000e-01] [7.50000000e-01 9.36837746e-01 2.50000000e-01] [9.36837746e-01 2.50000000e-01 7.50000000e-01] [5.63162254e-01 7.50000000e-01 2.50000000e-01] [6.31622539e-02 2.50000000e-01 2.50000000e-01] [4.36837746e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 5.63162254e-01] [2.50000000e-01 7.50000000e-01 9.36837746e-01] [7.50000000e-01 7.50000000e-01 4.36837746e-01] [2.50000000e-01 2.50000000e-01 6.31622539e-02] [9.36837746e-01 7.50000000e-01 2.50000000e-01] [5.63162254e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 9.36837746e-01 7.50000000e-01] [7.50000000e-01 5.63162254e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 9.36837746e-01] [2.50000000e-01 7.50000000e-01 5.63162254e-01] [3.40265198e-33 6.86837746e-01 5.00000000e-01] [5.00000000e-01 3.13162254e-01 0.00000000e+00] [3.13162254e-01 0.00000000e+00 5.00000000e-01] [6.86837746e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.54910354e-34 6.86837746e-01] [1.66881969e-33 5.00000000e-01 3.13162254e-01] [1.86837746e-01 5.00000000e-01 5.00000000e-01] [8.13162254e-01 0.00000000e+00 0.00000000e+00] [1.70767323e-32 8.13162254e-01 0.00000000e+00] [5.00000000e-01 1.86837746e-01 5.00000000e-01] [6.31622539e-02 7.50000000e-01 7.50000000e-01] [4.36837746e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 6.31622539e-02] [2.50000000e-01 2.50000000e-01 4.36837746e-01] [2.50000000e-01 4.36837746e-01 2.50000000e-01] [7.50000000e-01 6.31622539e-02 7.50000000e-01] [5.00000000e-01 5.00000000e-01 1.86837746e-01] [3.72316790e-33 1.19782244e-32 8.13162254e-01]] cellpar = Cell([[8.682440170690462, 1.1200851192294526e-31, -2.2542146485165523e-33], [8.48571815496728e-34, 8.682440170690462, -3.155398512613364e-18], [7.961808174679796e-33, -3.1553985126133652e-18, 8.682440170690462]]) forces = [[-3.56731126e-32 -4.45913907e-33 2.45252649e-32] [ 2.00661258e-32 -7.80349337e-32 -6.41001241e-32] [ 4.45913907e-32 -5.35096688e-32 -2.67548344e-32] [-3.12139735e-32 2.67548344e-32 -3.79026821e-32] [-4.32196829e-34 -7.80349337e-33 -1.33774172e-32] [ 8.91827814e-33 -5.35096688e-32 -4.45913907e-32] [ 2.67548344e-32 7.58053642e-32 -8.91827814e-33] [-4.22224731e-32 1.78365563e-32 3.00991887e-32] [-8.91827814e-33 -2.22956954e-32 8.91827814e-33] [-3.56731126e-32 -7.13462251e-32 2.59288597e-50] [ 6.68870861e-32 -9.36419205e-32 -8.47236423e-32] [ 1.78365563e-32 1.78365563e-32 1.78365563e-32] [-4.23618212e-32 8.91827814e-33 2.84270116e-32] [-2.67548344e-32 -1.07019338e-31 2.22956954e-32] [ 6.80018708e-32 7.35757947e-32 -9.81010596e-32] [-4.90505298e-32 3.12139735e-32 2.67548344e-32] [ 4.90300378e-10 2.45252649e-32 3.56731126e-32] [-4.90300378e-10 -2.67548344e-32 2.67548344e-32] [-4.90300378e-10 4.45913907e-32 8.02645033e-32] [ 4.90300378e-10 6.32515913e-42 5.57392384e-33] [ 2.67548344e-32 4.90300378e-10 -1.78239947e-28] [ 3.12139735e-32 -4.90300378e-10 1.78187552e-28] [ 9.14123509e-32 -4.90300378e-10 1.78181979e-28] [ 2.67548344e-32 4.90300378e-10 -1.78257784e-28] [-4.45913907e-33 -1.78181979e-28 4.90300378e-10] [-4.45913907e-32 1.78168601e-28 -4.90300378e-10] [ 4.45913907e-32 1.78213193e-28 -4.90300378e-10] [-4.45913907e-32 -1.78226570e-28 4.90300378e-10] [-8.91827814e-33 4.90300378e-10 -1.78204274e-28] [ 6.24279470e-32 -4.90300378e-10 1.78181979e-28] [ 2.00661258e-32 -4.90300378e-10 1.78157122e-28] [-1.17052401e-32 4.90300378e-10 -1.78115091e-28] [ 4.90300378e-10 -1.33774172e-32 -7.13462251e-32] [-4.90300378e-10 -4.45913908e-33 -8.91827814e-33] [-4.90300378e-10 -3.00991887e-32 -9.47567053e-33] [ 4.90300378e-10 -5.12800993e-32 4.45913907e-33] [-6.46575165e-32 1.78234373e-28 -4.90300378e-10] [ 1.11478477e-33 -1.78171527e-28 4.90300378e-10] [-1.33774172e-32 -1.78168601e-28 4.90300378e-10] [ 4.45913907e-33 1.78190897e-28 -4.90300378e-10] [ 4.90300378e-10 -2.22956953e-32 -5.35096688e-32] [-4.90300378e-10 4.45913906e-33 -2.67548344e-32] [-1.78365563e-32 4.90300378e-10 -1.78260850e-28] [ 2.67548344e-32 -4.90300378e-10 1.78186438e-28] [-3.56731126e-32 -1.78204274e-28 4.90300378e-10] [ 6.74444784e-32 1.78179192e-28 -4.90300378e-10] [ 8.91827814e-33 4.90300378e-10 -1.78115091e-28] [-2.22956954e-32 -4.90300378e-10 1.78202045e-28] [-4.90300378e-10 2.67548344e-32 5.35096688e-32] [ 4.90300378e-10 -2.89844040e-32 -1.78365563e-32] [-2.89844040e-32 -1.78224340e-28 4.90300378e-10] [-2.67548344e-32 1.78168601e-28 -4.90300378e-10] [ 4.90300378e-10 -8.47236423e-32 4.90505298e-32] [-4.90300378e-10 2.67548344e-32 -3.56731126e-32] [-1.56069867e-32 -4.90300378e-10 1.78181979e-28] [-2.67548344e-32 4.90300378e-10 -1.78213193e-28] [-4.90300378e-10 7.78955856e-32 -3.56731126e-32] [ 4.90300378e-10 -4.45913907e-32 -6.24279470e-32] [ 6.24279470e-32 1.78146305e-28 -4.90300378e-10] [-7.13462251e-32 -1.78204274e-28 4.90300378e-10] [ 4.45913907e-32 4.90300378e-10 -1.78213193e-28] [ 1.78365563e-32 -4.90300378e-10 1.78195356e-28] [-2.67548344e-32 -1.78168601e-28 4.90300378e-10] [ 6.24279470e-32 1.78195356e-28 -4.90300378e-10]] stress = [-8.40217146e-12 -8.40217146e-12 -8.40217146e-12 4.46046059e-29 1.70319992e-36 -1.60302120e-53] energy per atom = -2.6392299712047267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0