element(s): ['Mg', 'Y'] AFLOW prototype label: A24B5_cI58_217_2g_ac 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: ['11.2651', '0.31163023', '0.64373454', '0.03177236', '0.9102074', '0.28037204'] model name: MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Y', 'Y'] representative atom coordinates = [[0.14373454 0.14373454 0.53177236] [0.4102074 0.4102074 0.78037204] [0. 0. 0. ] [0.31163023 0.31163023 0.31163023]] spacegroup = 217 cell = [[11.2651, 0, 0], [0, 11.2651, 0], [0, 0, 11.2651]] ========================================= Step Time Energy fmax BFGS: 0 12:55:57 -120.890736 0.241669 BFGS: 1 12:55:57 -120.914172 0.224213 BFGS: 2 12:55:57 -121.112333 0.164764 BFGS: 3 12:55:57 -121.130978 0.179662 BFGS: 4 12:55:57 -121.148222 0.173333 BFGS: 5 12:55:58 -121.182398 0.127138 BFGS: 6 12:55:58 -121.212490 0.086122 BFGS: 7 12:55:58 -121.227251 0.044567 BFGS: 8 12:55:58 -121.230375 0.031931 BFGS: 9 12:55:58 -121.231101 0.030127 BFGS: 10 12:55:58 -121.232179 0.029192 BFGS: 11 12:55:58 -121.233566 0.028088 BFGS: 12 12:55:58 -121.234566 0.027137 BFGS: 13 12:55:58 -121.234950 0.026782 BFGS: 14 12:55:59 -121.235133 0.026639 BFGS: 15 12:55:59 -121.235401 0.026299 BFGS: 16 12:55:59 -121.235833 0.025421 BFGS: 17 12:55:59 -121.236273 0.024055 BFGS: 18 12:55:59 -121.236513 0.022947 BFGS: 19 12:55:59 -121.236610 0.022391 BFGS: 20 12:56:00 -121.236710 0.021778 BFGS: 21 12:56:00 -121.236945 0.020141 BFGS: 22 12:56:00 -121.237425 0.016332 BFGS: 23 12:56:00 -121.238201 0.011375 BFGS: 24 12:56:00 -121.238909 0.008333 BFGS: 25 12:56:00 -121.239182 0.002932 BFGS: 26 12:56:00 -121.239217 0.000829 BFGS: 27 12:56:00 -121.239218 0.000747 BFGS: 28 12:56:00 -121.239218 0.000668 BFGS: 29 12:56:00 -121.239219 0.000382 BFGS: 30 12:56:00 -121.239219 0.000148 BFGS: 31 12:56:00 -121.239220 0.000055 BFGS: 32 12:56:00 -121.239220 0.000012 BFGS: 33 12:56:01 -121.239220 0.000001 BFGS: 34 12:56:01 -121.239220 0.000000 BFGS: 35 12:56:01 -121.239220 0.000000 Minimization converged after 35 steps. Maximum force component: 3.1793052211447997e-10 eV/Angstrom Maximum stress component: 4.3293742358173575e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y'] basis = [[1.40501262e-01 1.40501262e-01 5.38136067e-01] [8.59498738e-01 8.59498738e-01 5.38136067e-01] [8.59498738e-01 1.40501262e-01 4.61863933e-01] [1.40501262e-01 8.59498738e-01 4.61863933e-01] [5.38136067e-01 1.40501262e-01 1.40501262e-01] [5.38136067e-01 8.59498738e-01 8.59498738e-01] [4.61863933e-01 8.59498738e-01 1.40501262e-01] [4.61863933e-01 1.40501262e-01 8.59498738e-01] [1.40501262e-01 5.38136067e-01 1.40501262e-01] [8.59498738e-01 5.38136067e-01 8.59498738e-01] [1.40501262e-01 4.61863933e-01 8.59498738e-01] [8.59498738e-01 4.61863933e-01 1.40501262e-01] [6.40501262e-01 6.40501262e-01 3.81360669e-02] [3.59498738e-01 3.59498738e-01 3.81360669e-02] [3.59498738e-01 6.40501262e-01 9.61863933e-01] [6.40501262e-01 3.59498738e-01 9.61863933e-01] [3.81360669e-02 6.40501262e-01 6.40501262e-01] [3.81360669e-02 3.59498738e-01 3.59498738e-01] [9.61863933e-01 3.59498738e-01 6.40501262e-01] [9.61863933e-01 6.40501262e-01 3.59498738e-01] [6.40501262e-01 3.81360669e-02 6.40501262e-01] [3.59498738e-01 3.81360669e-02 3.59498738e-01] [6.40501262e-01 9.61863933e-01 3.59498738e-01] [3.59498738e-01 9.61863933e-01 6.40501262e-01] [4.06700776e-01 4.06700776e-01 7.85228378e-01] [5.93299224e-01 5.93299224e-01 7.85228378e-01] [5.93299224e-01 4.06700776e-01 2.14771622e-01] [4.06700776e-01 5.93299224e-01 2.14771622e-01] [7.85228378e-01 4.06700776e-01 4.06700776e-01] [7.85228378e-01 5.93299224e-01 5.93299224e-01] [2.14771622e-01 5.93299224e-01 4.06700776e-01] [2.14771622e-01 4.06700776e-01 5.93299224e-01] [4.06700776e-01 7.85228378e-01 4.06700776e-01] [5.93299224e-01 7.85228378e-01 5.93299224e-01] [4.06700776e-01 2.14771622e-01 5.93299224e-01] [5.93299224e-01 2.14771622e-01 4.06700776e-01] [9.06700776e-01 9.06700776e-01 2.85228378e-01] [9.32992239e-02 9.32992239e-02 2.85228378e-01] [9.32992239e-02 9.06700776e-01 7.14771622e-01] [9.06700776e-01 9.32992239e-02 7.14771622e-01] [2.85228378e-01 9.06700776e-01 9.06700776e-01] [2.85228378e-01 9.32992239e-02 9.32992239e-02] [7.14771622e-01 9.32992239e-02 9.06700776e-01] [7.14771622e-01 9.06700776e-01 9.32992239e-02] [9.06700776e-01 2.85228378e-01 9.06700776e-01] [9.32992239e-02 2.85228378e-01 9.32992239e-02] [9.06700776e-01 7.14771622e-01 9.32992239e-02] [9.32992239e-02 7.14771622e-01 9.06700776e-01] [1.57686735e-16 1.57686735e-16 2.36530103e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.15531607e-01 3.15531607e-01 3.15531607e-01] [6.84468393e-01 6.84468393e-01 3.15531607e-01] [6.84468393e-01 3.15531607e-01 6.84468393e-01] [3.15531607e-01 6.84468393e-01 6.84468393e-01] [8.15531607e-01 8.15531607e-01 8.15531607e-01] [1.84468393e-01 1.84468393e-01 8.15531607e-01] [1.84468393e-01 8.15531607e-01 1.84468393e-01] [8.15531607e-01 1.84468393e-01 1.84468393e-01]] cellpar = Cell([[11.242470423615938, -1.2758797535383556e-32, -3.7471099094094256e-34], [6.272838263406242e-33, 11.242470423615938, 9.041773374420614e-20], [1.687832955260046e-33, 9.041773374460288e-20, 11.242470423615938]]) forces = [[-3.17930522e-10 -3.17930522e-10 -2.01932264e-10] [ 3.17930522e-10 3.17930522e-10 -2.01932264e-10] [ 3.17930522e-10 -3.17930522e-10 2.01932264e-10] [-3.17930522e-10 3.17930522e-10 2.01932264e-10] [-2.01932264e-10 -3.17930522e-10 -3.17930522e-10] [-2.01932264e-10 3.17930522e-10 3.17930522e-10] [ 2.01932264e-10 3.17930522e-10 -3.17930522e-10] [ 2.01932264e-10 -3.17930522e-10 3.17930522e-10] [-3.17930522e-10 -2.01932264e-10 -3.17930522e-10] [ 3.17930522e-10 -2.01932264e-10 3.17930522e-10] [-3.17930522e-10 2.01932264e-10 3.17930522e-10] [ 3.17930522e-10 2.01932264e-10 -3.17930522e-10] [-3.17930522e-10 -3.17930522e-10 -2.01932264e-10] [ 3.17930522e-10 3.17930522e-10 -2.01932264e-10] [ 3.17930522e-10 -3.17930522e-10 2.01932264e-10] [-3.17930522e-10 3.17930522e-10 2.01932264e-10] [-2.01932264e-10 -3.17930522e-10 -3.17930522e-10] [-2.01932264e-10 3.17930522e-10 3.17930522e-10] [ 2.01932264e-10 3.17930522e-10 -3.17930522e-10] [ 2.01932264e-10 -3.17930522e-10 3.17930522e-10] [-3.17930522e-10 -2.01932264e-10 -3.17930522e-10] [ 3.17930522e-10 -2.01932264e-10 3.17930522e-10] [-3.17930522e-10 2.01932264e-10 3.17930522e-10] [ 3.17930522e-10 2.01932264e-10 -3.17930522e-10] [-1.10100764e-11 -1.10100764e-11 7.78409517e-11] [ 1.10100764e-11 1.10100764e-11 7.78409517e-11] [ 1.10100764e-11 -1.10100764e-11 -7.78409517e-11] [-1.10100764e-11 1.10100764e-11 -7.78409517e-11] [ 7.78409517e-11 -1.10100764e-11 -1.10100764e-11] [ 7.78409517e-11 1.10100764e-11 1.10100764e-11] [-7.78409517e-11 1.10100764e-11 -1.10100764e-11] [-7.78409517e-11 -1.10100764e-11 1.10100764e-11] [-1.10100764e-11 7.78409517e-11 -1.10100764e-11] [ 1.10100764e-11 7.78409517e-11 1.10100764e-11] [-1.10100764e-11 -7.78409517e-11 1.10100764e-11] [ 1.10100764e-11 -7.78409517e-11 -1.10100764e-11] [-1.10100764e-11 -1.10100764e-11 7.78409517e-11] [ 1.10100764e-11 1.10100764e-11 7.78409517e-11] [ 1.10100764e-11 -1.10100764e-11 -7.78409517e-11] [-1.10100764e-11 1.10100764e-11 -7.78409517e-11] [ 7.78409517e-11 -1.10100764e-11 -1.10100764e-11] [ 7.78409517e-11 1.10100764e-11 1.10100764e-11] [-7.78409517e-11 1.10100764e-11 -1.10100764e-11] [-7.78409517e-11 -1.10100764e-11 1.10100764e-11] [-1.10100764e-11 7.78409517e-11 -1.10100764e-11] [ 1.10100764e-11 7.78409517e-11 1.10100764e-11] [-1.10100764e-11 -7.78409517e-11 1.10100764e-11] [ 1.10100764e-11 -7.78409517e-11 -1.10100764e-11] [-2.04422601e-66 -2.88696139e-33 -2.88696139e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.72829624e-11 -3.72829624e-11 -3.72829624e-11] [ 3.72829624e-11 3.72829624e-11 -3.72829624e-11] [ 3.72829624e-11 -3.72829624e-11 3.72829624e-11] [-3.72829624e-11 3.72829624e-11 3.72829624e-11] [-3.72829624e-11 -3.72829624e-11 -3.72829624e-11] [ 3.72829624e-11 3.72829624e-11 -3.72829624e-11] [ 3.72829624e-11 -3.72829624e-11 3.72829624e-11] [-3.72829624e-11 3.72829624e-11 3.72829624e-11]] stress = [-4.32937424e-11 -4.32937424e-11 -4.32937424e-11 1.70196839e-27 -3.25069106e-35 2.48263192e-51] energy per atom = -2.0903313717266916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0