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_002 ==== 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 11:05:23 -120.890736 0.2417 BFGS: 1 11:05:23 -120.914172 0.2242 BFGS: 2 11:05:24 -121.112333 0.1648 BFGS: 3 11:05:24 -121.130978 0.1797 BFGS: 4 11:05:24 -121.148222 0.1733 BFGS: 5 11:05:25 -121.182398 0.1271 BFGS: 6 11:05:25 -121.212490 0.0861 BFGS: 7 11:05:26 -121.227251 0.0446 BFGS: 8 11:05:27 -121.230375 0.0319 BFGS: 9 11:05:28 -121.231101 0.0301 BFGS: 10 11:05:28 -121.232179 0.0292 BFGS: 11 11:05:29 -121.233566 0.0281 BFGS: 12 11:05:29 -121.234566 0.0271 BFGS: 13 11:05:30 -121.234950 0.0268 BFGS: 14 11:05:30 -121.235133 0.0266 BFGS: 15 11:05:31 -121.235401 0.0263 BFGS: 16 11:05:32 -121.235833 0.0254 BFGS: 17 11:05:33 -121.236273 0.0241 BFGS: 18 11:05:33 -121.236513 0.0229 BFGS: 19 11:05:34 -121.236610 0.0224 BFGS: 20 11:05:34 -121.236710 0.0218 BFGS: 21 11:05:35 -121.236945 0.0201 BFGS: 22 11:05:35 -121.237425 0.0163 BFGS: 23 11:05:36 -121.238201 0.0114 BFGS: 24 11:05:37 -121.238909 0.0083 BFGS: 25 11:05:37 -121.239182 0.0029 BFGS: 26 11:05:37 -121.239217 0.0008 BFGS: 27 11:05:38 -121.239218 0.0007 BFGS: 28 11:05:38 -121.239218 0.0007 BFGS: 29 11:05:39 -121.239219 0.0004 BFGS: 30 11:05:39 -121.239219 0.0001 BFGS: 31 11:05:40 -121.239220 0.0001 BFGS: 32 11:05:41 -121.239220 0.0000 BFGS: 33 11:05:41 -121.239220 0.0000 BFGS: 34 11:05:42 -121.239220 0.0000 BFGS: 35 11:05:43 -121.239220 0.0000 Minimization converged after 35 steps. Maximum force component: 3.179293147017657e-10 eV/Angstrom Maximum stress component: 4.329374730648837e-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, 2.3339288027746348e-32, 1.9050887350029507e-33], [-4.24711722944387e-33, 11.242470423615938, -4.753376598811153e-19], [-1.7755101384911566e-33, -4.753376598807202e-19, 11.242470423615938]]) forces = [[-3.17929315e-10 -3.17929315e-10 -2.01927564e-10] [ 3.17929315e-10 3.17929315e-10 -2.01927564e-10] [ 3.17929315e-10 -3.17929315e-10 2.01927564e-10] [-3.17929315e-10 3.17929315e-10 2.01927564e-10] [-2.01927564e-10 -3.17929315e-10 -3.17929315e-10] [-2.01927564e-10 3.17929315e-10 3.17929315e-10] [ 2.01927564e-10 3.17929315e-10 -3.17929315e-10] [ 2.01927564e-10 -3.17929315e-10 3.17929315e-10] [-3.17929315e-10 -2.01927564e-10 -3.17929315e-10] [ 3.17929315e-10 -2.01927564e-10 3.17929315e-10] [-3.17929315e-10 2.01927564e-10 3.17929315e-10] [ 3.17929315e-10 2.01927564e-10 -3.17929315e-10] [-3.17929315e-10 -3.17929315e-10 -2.01927564e-10] [ 3.17929315e-10 3.17929315e-10 -2.01927564e-10] [ 3.17929315e-10 -3.17929315e-10 2.01927564e-10] [-3.17929315e-10 3.17929315e-10 2.01927564e-10] [-2.01927564e-10 -3.17929315e-10 -3.17929315e-10] [-2.01927564e-10 3.17929315e-10 3.17929315e-10] [ 2.01927564e-10 3.17929315e-10 -3.17929315e-10] [ 2.01927564e-10 -3.17929315e-10 3.17929315e-10] [-3.17929315e-10 -2.01927564e-10 -3.17929315e-10] [ 3.17929315e-10 -2.01927564e-10 3.17929315e-10] [-3.17929315e-10 2.01927564e-10 3.17929315e-10] [ 3.17929315e-10 2.01927564e-10 -3.17929315e-10] [-1.10105753e-11 -1.10105753e-11 7.78380666e-11] [ 1.10105753e-11 1.10105753e-11 7.78380666e-11] [ 1.10105753e-11 -1.10105753e-11 -7.78380666e-11] [-1.10105753e-11 1.10105753e-11 -7.78380666e-11] [ 7.78380666e-11 -1.10105753e-11 -1.10105753e-11] [ 7.78380666e-11 1.10105753e-11 1.10105753e-11] [-7.78380666e-11 1.10105753e-11 -1.10105753e-11] [-7.78380666e-11 -1.10105753e-11 1.10105753e-11] [-1.10105753e-11 7.78380666e-11 -1.10105753e-11] [ 1.10105753e-11 7.78380666e-11 1.10105753e-11] [-1.10105753e-11 -7.78380666e-11 1.10105753e-11] [ 1.10105753e-11 -7.78380666e-11 -1.10105753e-11] [-1.10105753e-11 -1.10105753e-11 7.78380666e-11] [ 1.10105753e-11 1.10105753e-11 7.78380666e-11] [ 1.10105753e-11 -1.10105753e-11 -7.78380666e-11] [-1.10105753e-11 1.10105753e-11 -7.78380666e-11] [ 7.78380666e-11 -1.10105753e-11 -1.10105753e-11] [ 7.78380666e-11 1.10105753e-11 1.10105753e-11] [-7.78380666e-11 1.10105753e-11 -1.10105753e-11] [-7.78380666e-11 -1.10105753e-11 1.10105753e-11] [-1.10105753e-11 7.78380666e-11 -1.10105753e-11] [ 1.10105753e-11 7.78380666e-11 1.10105753e-11] [-1.10105753e-11 -7.78380666e-11 1.10105753e-11] [ 1.10105753e-11 -7.78380666e-11 -1.10105753e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.41305261e-34 1.12374584e-66 9.17266860e-68] [-3.72853731e-11 -3.72853731e-11 -3.72853731e-11] [ 3.72853731e-11 3.72853731e-11 -3.72853731e-11] [ 3.72853731e-11 -3.72853731e-11 3.72853731e-11] [-3.72853731e-11 3.72853731e-11 3.72853731e-11] [-3.72853731e-11 -3.72853731e-11 -3.72853731e-11] [ 3.72853731e-11 3.72853731e-11 -3.72853731e-11] [ 3.72853731e-11 -3.72853731e-11 3.72853731e-11] [-3.72853731e-11 3.72853731e-11 3.72853731e-11]] stress = [-4.32937473e-11 -4.32937473e-11 -4.32937473e-11 5.87120857e-29 -7.72039128e-35 1.39898919e-52] energy per atom = -2.090331371726689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0