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_ShimKoKim_2013_AlVH__MO_344724145339_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 13:58:20 -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 -168.630145 0.1715 BFGS: 25 13:58:22 -168.653550 0.1645 BFGS: 26 13:58:22 -168.676004 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 -168.845792 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: 4.898915220245366e-10 eV/Angstrom Maximum stress component: 8.394990616773373e-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 1.49062348e-32] [6.86837746e-01 0.00000000e+00 5.00000000e-01] [4.11067483e-33 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] [1.34823596e-33 0.00000000e+00 1.86837746e-01] [5.00000000e-01 5.00000000e-01 8.13162254e-01] [5.00000000e-01 0.00000000e+00 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] [0.00000000e+00 6.86837746e-01 5.00000000e-01] [5.00000000e-01 3.13162254e-01 0.00000000e+00] [3.13162254e-01 1.07804020e-32 5.00000000e-01] [6.86837746e-01 5.00000000e-01 9.67130712e-33] [5.00000000e-01 0.00000000e+00 6.86837746e-01] [0.00000000e+00 5.00000000e-01 3.13162254e-01] [1.86837746e-01 5.00000000e-01 5.00000000e-01] [8.13162254e-01 2.36232787e-32 0.00000000e+00] [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] [1.21950425e-32 0.00000000e+00 8.13162254e-01]] cellpar = Cell([[8.682440183836107, -2.094488573164967e-33, -1.2898552959398952e-32], [-8.047562115666349e-33, 8.682440183836107, -5.220291381051895e-18], [1.292544700782206e-32, -5.220291381051906e-18, 8.682440183836107]]) forces = [[-1.42692450e-31 9.81010597e-32 -1.78365563e-32] [-3.56731126e-32 9.81010597e-32 -1.60529007e-31] [-1.78365563e-31 -5.57392385e-32 2.67548345e-31] [-1.33774172e-31 -8.02645034e-32 4.45913908e-31] [-2.00661258e-31 1.78365563e-31 -1.56069868e-32] [ 2.22956954e-33 -2.22956954e-33 -1.44922020e-31] [-2.09718885e-32 1.76693386e-31 1.96202119e-31] [-2.12923891e-31 9.36419206e-32 1.56069868e-32] [-1.42692450e-31 1.78365563e-31 -1.07019338e-31] [ 3.38894570e-31 1.14822831e-31 -2.26301308e-31] [-1.78365563e-31 -4.59848717e-32 -4.76570489e-32] [ 3.09910166e-31 8.47236425e-32 2.63089206e-31] [-9.81010597e-32 8.91827815e-32 1.78365563e-32] [ 2.94303179e-31 4.90505299e-32 2.00661258e-31] [ 7.13462252e-32 -8.91827815e-32 1.78365563e-31] [-1.89513411e-31 3.56731126e-32 -1.61643792e-32] [ 4.89891522e-10 1.11478477e-32 1.47151590e-31] [-4.89891522e-10 3.12139735e-32 8.91827815e-32] [-4.89891522e-10 2.22956954e-32 8.02645034e-32] [ 4.89891522e-10 4.23618212e-32 -5.12800994e-32] [ 7.13462252e-32 4.89891522e-10 -2.94599333e-28] [-4.45913908e-32 -4.89891522e-10 2.94559200e-28] [ 6.96740481e-32 -4.89891522e-10 2.94482629e-28] [-4.54069636e-43 4.89891522e-10 -2.94447722e-28] [-1.05904553e-32 -2.94493428e-28 4.89891522e-10] [ 4.45913908e-33 2.94532446e-28 -4.89891522e-10] [-8.91827816e-33 2.94474477e-28 -4.89891522e-10] [ 4.12470365e-32 -2.94517396e-28 4.89891522e-10] [-2.67548345e-32 4.89891522e-10 -2.94640580e-28] [-4.18044288e-33 -4.89891522e-10 2.94563660e-28] [ 6.88379595e-32 -4.89891522e-10 2.94612710e-28] [ 1.51610729e-31 4.89891522e-10 -2.94545823e-28] [ 4.89891522e-10 -4.45913908e-33 1.56069868e-32] [-4.89891522e-10 -1.22626325e-32 -2.22956954e-32] [-4.89891522e-10 1.64988146e-31 -1.02560199e-31] [ 4.89891522e-10 2.17383030e-32 2.95417964e-32] [ 3.56731126e-32 2.94456640e-28 -4.89891522e-10] [ 3.42796317e-32 -2.94446607e-28 4.89891522e-10] [ 7.29295771e-43 -2.94439919e-28 4.89891522e-10] [ 2.00661258e-32 2.94465559e-28 -4.89891522e-10] [ 4.89891522e-10 3.34435431e-32 -2.67548345e-32] [-4.89891522e-10 -4.45913908e-32 5.90835928e-32] [ 1.60529007e-31 4.89891522e-10 -2.94595710e-28] [-6.24279471e-32 -4.89891522e-10 2.94385294e-28] [-8.91827815e-33 -2.94474477e-28 4.89891522e-10] [-6.13131623e-32 2.94546102e-28 -4.89891522e-10] [ 6.24279471e-32 4.89891522e-10 -2.94581496e-28] [ 1.78365563e-32 -4.89891522e-10 2.94554741e-28] [-4.89891522e-10 4.45913908e-33 4.45913908e-32] [ 4.89891522e-10 6.68870862e-33 4.45913908e-32] [ 6.01983775e-32 -2.94492313e-28 4.89891522e-10] [ 4.45913908e-32 2.94536905e-28 -4.89891522e-10] [ 4.89891522e-10 2.89844040e-32 -4.45913908e-33] [-4.89891522e-10 8.91827815e-33 -2.22956954e-32] [ 8.24940729e-32 -4.89891522e-10 2.94478936e-28] [ 2.67548345e-32 4.89891522e-10 -2.94510150e-28] [-4.89891522e-10 8.63958196e-32 1.61643792e-32] [ 4.89891522e-10 -8.02645034e-32 8.91827815e-32] [-2.22956954e-32 2.94499002e-28 -4.89891522e-10] [-2.61974421e-32 -2.94590414e-28 4.89891522e-10] [-7.13462252e-32 4.89891522e-10 -2.94429885e-28] [-6.68870862e-32 -4.89891522e-10 2.94589300e-28] [ 3.56731126e-32 -2.94541364e-28 4.89891522e-10] [ 4.45913908e-33 2.94527986e-28 -4.89891522e-10]] stress = [-8.39499062e-12 -8.39499062e-12 -8.39499062e-12 2.34693457e-29 2.72511986e-35 -5.70693129e-53] energy per atom = -2.6392299704170217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0