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 12:19:15 -165.556707 0.657414 BFGS: 1 12:19:15 -165.860808 0.646106 BFGS: 2 12:19:16 -167.252822 0.438031 BFGS: 3 12:19:16 -167.985619 0.299560 BFGS: 4 12:19:16 -168.068716 0.250783 BFGS: 5 12:19:16 -168.071837 0.252827 BFGS: 6 12:19:16 -168.103003 0.262766 BFGS: 7 12:19:16 -168.131751 0.264589 BFGS: 8 12:19:16 -168.161368 0.263266 BFGS: 9 12:19:16 -168.191957 0.260391 BFGS: 10 12:19:16 -168.223206 0.256568 BFGS: 11 12:19:16 -168.254832 0.252093 BFGS: 12 12:19:16 -168.286597 0.247134 BFGS: 13 12:19:16 -168.318304 0.241802 BFGS: 14 12:19:16 -168.349783 0.236172 BFGS: 15 12:19:16 -168.380893 0.230303 BFGS: 16 12:19:16 -168.411514 0.224238 BFGS: 17 12:19:16 -168.441548 0.218009 BFGS: 18 12:19:16 -168.470913 0.211645 BFGS: 19 12:19:16 -168.499544 0.205164 BFGS: 20 12:19:17 -168.527387 0.198583 BFGS: 21 12:19:17 -168.554401 0.191913 BFGS: 22 12:19:17 -168.580549 0.185165 BFGS: 23 12:19:17 -168.605805 0.178346 BFGS: 24 12:19:17 -168.630146 0.171461 BFGS: 25 12:19:17 -168.653551 0.164515 BFGS: 26 12:19:17 -168.676005 0.157510 BFGS: 27 12:19:17 -168.697494 0.150451 BFGS: 28 12:19:17 -168.718006 0.143338 BFGS: 29 12:19:17 -168.737530 0.136173 BFGS: 30 12:19:17 -168.756057 0.128957 BFGS: 31 12:19:17 -168.773577 0.121690 BFGS: 32 12:19:17 -168.790082 0.114374 BFGS: 33 12:19:17 -168.805563 0.107008 BFGS: 34 12:19:17 -168.820014 0.099594 BFGS: 35 12:19:17 -168.833426 0.092130 BFGS: 36 12:19:17 -168.845793 0.084616 BFGS: 37 12:19:17 -168.857105 0.077054 BFGS: 38 12:19:17 -168.867358 0.069443 BFGS: 39 12:19:18 -168.876542 0.061781 BFGS: 40 12:19:18 -168.884651 0.054071 BFGS: 41 12:19:18 -168.891678 0.046310 BFGS: 42 12:19:18 -168.897616 0.038499 BFGS: 43 12:19:18 -168.902457 0.030637 BFGS: 44 12:19:18 -168.906193 0.022724 BFGS: 45 12:19:18 -168.908818 0.014759 BFGS: 46 12:19:18 -168.910324 0.006742 BFGS: 47 12:19:18 -168.910718 0.000032 BFGS: 48 12:19:18 -168.910718 0.000034 BFGS: 49 12:19:18 -168.910718 0.000024 BFGS: 50 12:19:18 -168.910718 0.000002 BFGS: 51 12:19:18 -168.910718 0.000000 BFGS: 52 12:19:18 -168.910718 0.000000 BFGS: 53 12:19:18 -168.910718 0.000000 Minimization converged after 53 steps. Maximum force component: 4.903032112257848e-10 eV/Angstrom Maximum stress component: 8.40223495792565e-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 0.00000000e+00] [8.13162254e-01 5.00000000e-01 5.00000000e-01] [3.13162254e-01 5.00000000e-01 7.09820707e-34] [6.86837746e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 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 4.88001736e-34 1.86837746e-01] [5.00000000e-01 5.00000000e-01 8.13162254e-01] [5.00000000e-01 0.00000000e+00 3.13162254e-01] [1.02745043e-33 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] [0.00000000e+00 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] [4.36614332e-33 5.00000000e-01 3.13162254e-01] [1.86837746e-01 5.00000000e-01 5.00000000e-01] [8.13162254e-01 0.00000000e+00 1.13184372e-32] [0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 8.13162254e-01]] cellpar = Cell([[8.682440170690462, -4.039069213389015e-33, 1.980343195448437e-32], [-1.5501734225873735e-32, 8.682440170690462, 1.6621986553116918e-17], [-1.952913984517125e-32, 1.6621986553116955e-17, 8.682440170690462]]) forces = [[ 2.56400497e-32 -1.78365563e-32 6.91166556e-32] [ 4.45913907e-33 8.02645033e-32 -7.24610099e-33] [-7.80349337e-33 -9.58714900e-32 3.81813783e-32] [-7.13462251e-32 3.81813783e-32 -9.36419205e-32] [ 2.89844040e-32 -8.07522216e-32 -1.54955083e-31] [ 2.73122268e-32 8.02645033e-32 -2.84270116e-32] [-1.07019338e-31 5.79688079e-32 8.91827814e-32] [ 4.96427592e-32 -8.91827814e-33 4.57061755e-32] [ 5.35096688e-32 -2.78696192e-32 -1.47151589e-31] [ 6.24279470e-32 -7.70594971e-32 9.41993129e-32] [-1.53335021e-64 8.02645033e-32 4.45913907e-33] [-1.20118059e-31 3.28861506e-32 -3.56731126e-32] [ 2.22956954e-32 -2.22956954e-32 6.03377256e-32] [-1.23741109e-31 -8.08218957e-32 -5.79688079e-32] [-3.45583278e-32 -8.91827814e-33 1.51610728e-31] [ 1.33774172e-32 -1.11478477e-32 4.45913907e-32] [ 4.90303211e-10 2.00661258e-32 1.11831310e-42] [-4.90303211e-10 1.11478477e-33 1.33774172e-32] [-4.90303211e-10 -2.22956954e-33 1.00330629e-32] [ 4.90303211e-10 -2.22956954e-33 -8.91827814e-33] [-2.67548344e-32 4.90303211e-10 9.38631302e-28] [-1.89513410e-32 -4.90303211e-10 -9.38681468e-28] [-2.89844040e-32 -4.90303211e-10 -9.38688156e-28] [ 4.45913907e-33 4.90303211e-10 9.38683697e-28] [ 4.45913907e-33 9.38636876e-28 4.90303211e-10] [ 2.11809106e-32 -9.38645794e-28 -4.90303211e-10] [-4.45913907e-33 -9.38668090e-28 -4.90303211e-10] [ 8.91827814e-33 9.38650532e-28 4.90303211e-10] [ 2.78696192e-33 4.90303211e-10 9.38672549e-28] [-1.89513410e-32 -4.90303211e-10 -9.38646909e-28] [ 2.45252649e-32 -4.90303211e-10 -9.38656942e-28] [ 7.76865635e-33 4.90303211e-10 9.38647188e-28] [ 4.90303211e-10 1.72791639e-32 2.87057078e-32] [-4.90303211e-10 5.18374917e-32 -6.13131622e-33] [-4.90303211e-10 1.05904553e-32 3.45583278e-32] [ 4.90303211e-10 -8.91827814e-33 9.69862748e-32] [ 3.62305050e-32 -9.38636040e-28 -4.90303211e-10] [-2.45252649e-32 9.38678123e-28 4.90303211e-10] [-1.89513411e-32 9.38661959e-28 4.90303211e-10] [-1.67217715e-33 -9.38675894e-28 -4.90303211e-10] [ 4.90303211e-10 -5.85262003e-33 -1.05904553e-32] [-4.90303211e-10 -1.39348096e-32 -1.72791639e-32] [ 4.45913907e-32 4.90303211e-10 9.38663631e-28] [ 1.11478477e-33 -4.90303211e-10 -9.38689828e-28] [ 2.38285244e-32 9.38641475e-28 4.90303211e-10] [-1.00330629e-32 -9.38619553e-28 -4.90303211e-10] [ 4.45913907e-33 4.90303211e-10 9.38663631e-28] [ 2.78696192e-32 -4.90303211e-10 -9.38687041e-28] [-4.90303211e-10 -8.91827814e-33 -1.78365563e-32] [ 4.90303211e-10 4.79357450e-32 1.33774172e-32] [-2.13899327e-32 9.38650254e-28 4.90303211e-10] [ 4.45913907e-33 -9.38656942e-28 -4.90303211e-10] [ 4.90303211e-10 4.45913907e-33 -2.00661258e-32] [-4.90303211e-10 8.91827814e-33 -1.11831305e-42] [-2.22956954e-32 -4.90303211e-10 -9.38635761e-28] [-1.11478477e-32 4.90303211e-10 9.38601203e-28] [-4.90303211e-10 -9.75436672e-33 2.57097237e-32] [ 4.90303211e-10 2.22956954e-32 7.80349337e-33] [-2.11809106e-32 -9.38645237e-28 -4.90303211e-10] [ 2.45252649e-32 9.38652483e-28 4.90303211e-10] [-4.23618212e-32 4.90303211e-10 9.38616810e-28] [-5.57392384e-33 -4.90303211e-10 -9.38602875e-28] [ 1.00330629e-32 9.38649417e-28 4.90303211e-10] [-2.22956954e-32 -9.38663631e-28 -4.90303211e-10]] stress = [-8.40223496e-12 -8.40223496e-12 -8.40223496e-12 -8.19792411e-29 -3.19279131e-60 -5.71376036e-60] energy per atom = -2.6392299712047285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0