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: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== 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 20:29:33 -140.431612 0.291930 BFGS: 1 20:29:33 -140.442437 0.281179 BFGS: 2 20:29:33 -140.542166 0.155168 BFGS: 3 20:29:33 -140.588838 0.097247 BFGS: 4 20:29:33 -140.595111 0.095471 BFGS: 5 20:29:33 -140.598079 0.093771 BFGS: 6 20:29:33 -140.608591 0.085512 BFGS: 7 20:29:33 -140.615416 0.078115 BFGS: 8 20:29:33 -140.619071 0.073347 BFGS: 9 20:29:33 -140.620408 0.072091 BFGS: 10 20:29:34 -140.621923 0.070685 BFGS: 11 20:29:34 -140.624208 0.067638 BFGS: 12 20:29:34 -140.626731 0.062865 BFGS: 13 20:29:34 -140.628719 0.058151 BFGS: 14 20:29:34 -140.630402 0.054058 BFGS: 15 20:29:34 -140.632486 0.049055 BFGS: 16 20:29:34 -140.635073 0.042464 BFGS: 17 20:29:34 -140.637214 0.036561 BFGS: 18 20:29:34 -140.638364 0.033654 BFGS: 19 20:29:34 -140.639193 0.032006 BFGS: 20 20:29:34 -140.640622 0.028746 BFGS: 21 20:29:34 -140.643142 0.029000 BFGS: 22 20:29:34 -140.646201 0.027418 BFGS: 23 20:29:34 -140.647983 0.011858 BFGS: 24 20:29:34 -140.648376 0.005543 BFGS: 25 20:29:34 -140.648416 0.004711 BFGS: 26 20:29:34 -140.648432 0.004094 BFGS: 27 20:29:35 -140.648462 0.002758 BFGS: 28 20:29:35 -140.648482 0.001458 BFGS: 29 20:29:35 -140.648489 0.000282 BFGS: 30 20:29:35 -140.648490 0.000066 BFGS: 31 20:29:35 -140.648490 0.000006 BFGS: 32 20:29:35 -140.648490 0.000000 BFGS: 33 20:29:35 -140.648490 0.000000 Minimization converged after 33 steps. Maximum force component: 3.7843813329634205e-09 eV/Angstrom Maximum stress component: 1.2777723952418998e-10 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 = [[9.00356008e-02 9.00356008e-02 7.24065857e-01] [9.09964399e-01 9.09964399e-01 7.24065857e-01] [9.09964399e-01 9.00356008e-02 2.75934143e-01] [9.00356008e-02 9.09964399e-01 2.75934143e-01] [7.24065857e-01 9.00356008e-02 9.00356008e-02] [7.24065857e-01 9.09964399e-01 9.09964399e-01] [2.75934143e-01 9.09964399e-01 9.00356008e-02] [2.75934143e-01 9.00356008e-02 9.09964399e-01] [9.00356008e-02 7.24065857e-01 9.00356008e-02] [9.09964399e-01 7.24065857e-01 9.09964399e-01] [9.00356008e-02 2.75934143e-01 9.09964399e-01] [9.09964399e-01 2.75934143e-01 9.00356008e-02] [5.90035601e-01 5.90035601e-01 2.24065857e-01] [4.09964399e-01 4.09964399e-01 2.24065857e-01] [4.09964399e-01 5.90035601e-01 7.75934143e-01] [5.90035601e-01 4.09964399e-01 7.75934143e-01] [2.24065857e-01 5.90035601e-01 5.90035601e-01] [2.24065857e-01 4.09964399e-01 4.09964399e-01] [7.75934143e-01 4.09964399e-01 5.90035601e-01] [7.75934143e-01 5.90035601e-01 4.09964399e-01] [5.90035601e-01 2.24065857e-01 5.90035601e-01] [4.09964399e-01 2.24065857e-01 4.09964399e-01] [5.90035601e-01 7.75934143e-01 4.09964399e-01] [4.09964399e-01 7.75934143e-01 5.90035601e-01] [4.21917448e-17 4.21917448e-17 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.79610095e-01 1.79610095e-01 1.79610095e-01] [8.20389905e-01 8.20389905e-01 1.79610095e-01] [8.20389905e-01 1.79610095e-01 8.20389905e-01] [1.79610095e-01 8.20389905e-01 8.20389905e-01] [6.79610095e-01 6.79610095e-01 6.79610095e-01] [3.20389905e-01 3.20389905e-01 6.79610095e-01] [3.20389905e-01 6.79610095e-01 3.20389905e-01] [6.79610095e-01 3.20389905e-01 3.20389905e-01] [3.56869578e-01 3.56869578e-01 9.62637047e-01] [6.43130422e-01 6.43130422e-01 9.62637047e-01] [6.43130422e-01 3.56869578e-01 3.73629530e-02] [3.56869578e-01 6.43130422e-01 3.73629530e-02] [9.62637047e-01 3.56869578e-01 3.56869578e-01] [9.62637047e-01 6.43130422e-01 6.43130422e-01] [3.73629530e-02 6.43130422e-01 3.56869578e-01] [3.73629530e-02 3.56869578e-01 6.43130422e-01] [3.56869578e-01 9.62637047e-01 3.56869578e-01] [6.43130422e-01 9.62637047e-01 6.43130422e-01] [3.56869578e-01 3.73629530e-02 6.43130422e-01] [6.43130422e-01 3.73629530e-02 3.56869578e-01] [8.56869578e-01 8.56869578e-01 4.62637047e-01] [1.43130422e-01 1.43130422e-01 4.62637047e-01] [1.43130422e-01 8.56869578e-01 5.37362953e-01] [8.56869578e-01 1.43130422e-01 5.37362953e-01] [4.62637047e-01 8.56869578e-01 8.56869578e-01] [4.62637047e-01 1.43130422e-01 1.43130422e-01] [5.37362953e-01 1.43130422e-01 8.56869578e-01] [5.37362953e-01 8.56869578e-01 1.43130422e-01] [8.56869578e-01 4.62637047e-01 8.56869578e-01] [1.43130422e-01 4.62637047e-01 1.43130422e-01] [8.56869578e-01 5.37362953e-01 1.43130422e-01] [1.43130422e-01 5.37362953e-01 8.56869578e-01]] cellpar = Cell([[10.468721767238655, -1.3628813204782323e-32, 1.2341828066038126e-32], [2.246292612627084e-32, 10.468721767238655, 4.360004418668874e-19], [-1.3670055581477862e-32, 4.360004418669185e-19, 10.468721767238655]]) forces = [[-2.27311724e-09 -2.27311724e-09 -3.63136728e-09] [ 2.27311724e-09 2.27311724e-09 -3.63136728e-09] [ 2.27311724e-09 -2.27311724e-09 3.63136728e-09] [-2.27311724e-09 2.27311724e-09 3.63136728e-09] [-3.63136728e-09 -2.27311724e-09 -2.27311724e-09] [-3.63136728e-09 2.27311724e-09 2.27311724e-09] [ 3.63136728e-09 2.27311724e-09 -2.27311724e-09] [ 3.63136728e-09 -2.27311724e-09 2.27311724e-09] [-2.27311724e-09 -3.63136728e-09 -2.27311724e-09] [ 2.27311724e-09 -3.63136728e-09 2.27311724e-09] [-2.27311724e-09 3.63136728e-09 2.27311724e-09] [ 2.27311724e-09 3.63136728e-09 -2.27311724e-09] [-2.27311724e-09 -2.27311724e-09 -3.63136728e-09] [ 2.27311724e-09 2.27311724e-09 -3.63136728e-09] [ 2.27311724e-09 -2.27311724e-09 3.63136728e-09] [-2.27311724e-09 2.27311724e-09 3.63136728e-09] [-3.63136728e-09 -2.27311724e-09 -2.27311724e-09] [-3.63136728e-09 2.27311724e-09 2.27311724e-09] [ 3.63136728e-09 2.27311724e-09 -2.27311724e-09] [ 3.63136728e-09 -2.27311724e-09 2.27311724e-09] [-2.27311724e-09 -3.63136728e-09 -2.27311724e-09] [ 2.27311724e-09 -3.63136728e-09 2.27311724e-09] [-2.27311724e-09 3.63136728e-09 2.27311724e-09] [ 2.27311724e-09 3.63136728e-09 -2.27311724e-09] [ 1.07530799e-32 1.07530799e-32 1.07530799e-32] [ 2.15061597e-32 2.15061597e-32 8.95686727e-52] [ 2.60558739e-09 2.60558739e-09 2.60558739e-09] [-2.60558739e-09 -2.60558739e-09 2.60558739e-09] [-2.60558739e-09 2.60558739e-09 -2.60558739e-09] [ 2.60558739e-09 -2.60558739e-09 -2.60558739e-09] [ 2.60558739e-09 2.60558739e-09 2.60558739e-09] [-2.60558739e-09 -2.60558739e-09 2.60558739e-09] [-2.60558739e-09 2.60558739e-09 -2.60558739e-09] [ 2.60558739e-09 -2.60558739e-09 -2.60558739e-09] [-9.39125652e-10 -9.39125652e-10 3.78438133e-09] [ 9.39125652e-10 9.39125652e-10 3.78438133e-09] [ 9.39125652e-10 -9.39125652e-10 -3.78438133e-09] [-9.39125652e-10 9.39125652e-10 -3.78438133e-09] [ 3.78438133e-09 -9.39125652e-10 -9.39125652e-10] [ 3.78438133e-09 9.39125652e-10 9.39125652e-10] [-3.78438133e-09 9.39125652e-10 -9.39125652e-10] [-3.78438133e-09 -9.39125652e-10 9.39125652e-10] [-9.39125652e-10 3.78438133e-09 -9.39125652e-10] [ 9.39125652e-10 3.78438133e-09 9.39125652e-10] [-9.39125652e-10 -3.78438133e-09 9.39125652e-10] [ 9.39125652e-10 -3.78438133e-09 -9.39125652e-10] [-9.39125652e-10 -9.39125652e-10 3.78438133e-09] [ 9.39125652e-10 9.39125652e-10 3.78438133e-09] [ 9.39125652e-10 -9.39125652e-10 -3.78438133e-09] [-9.39125652e-10 9.39125652e-10 -3.78438133e-09] [ 3.78438133e-09 -9.39125652e-10 -9.39125652e-10] [ 3.78438133e-09 9.39125652e-10 9.39125652e-10] [-3.78438133e-09 9.39125652e-10 -9.39125652e-10] [-3.78438133e-09 -9.39125652e-10 9.39125652e-10] [-9.39125652e-10 3.78438133e-09 -9.39125652e-10] [ 9.39125652e-10 3.78438133e-09 9.39125652e-10] [-9.39125652e-10 -3.78438133e-09 9.39125652e-10] [ 9.39125652e-10 -3.78438133e-09 -9.39125652e-10]] stress = [-1.27777240e-10 -1.27777240e-10 -1.27777240e-10 1.47042713e-26 -7.49793870e-35 6.90520669e-51] energy per atom = -2.4249739598615836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0