element(s): ['Mg', 'Zn'] AFLOW prototype label: A2B11_cP39_200_f_begik Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4478', '0.22975038', '0.30174117', '0.162039', '0.21801342', '0.23768174', '0.34199675'] model name: MEAM_LAMMPS_JangKimLee_2018_ZnMg__MO_474962707676_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.30174117 0. 0.5 ] [0.5 0.5 0.5 ] [0.22975038 0. 0. ] [0.162039 0.5 0. ] [0.21801342 0.21801342 0.21801342] [0.5 0.23768174 0.34199675]] spacegroup = 200 cell = [[8.4478, 0, 0], [0, 8.4478, 0], [0, 0, 8.4478]] ========================================= Step Time Energy fmax BFGS: 0 10:08:54 -44.542180 0.6818 BFGS: 1 10:08:55 -44.576096 0.6749 BFGS: 2 10:08:55 -44.699388 0.6429 BFGS: 3 10:08:55 -44.776709 0.6142 BFGS: 4 10:08:55 -44.836300 0.5862 BFGS: 5 10:08:55 -44.891849 0.5579 BFGS: 6 10:08:55 -44.947962 0.5290 BFGS: 7 10:08:55 -45.005562 0.4996 BFGS: 8 10:08:55 -45.064368 0.4699 BFGS: 9 10:08:55 -45.123724 0.4595 BFGS: 10 10:08:55 -45.182884 0.4477 BFGS: 11 10:08:55 -45.241112 0.4294 BFGS: 12 10:08:55 -45.297733 0.4062 BFGS: 13 10:08:55 -45.352151 0.3795 BFGS: 14 10:08:55 -45.403861 0.3501 BFGS: 15 10:08:55 -45.452445 0.3190 BFGS: 16 10:08:55 -45.497570 0.2964 BFGS: 17 10:08:55 -45.538972 0.2751 BFGS: 18 10:08:55 -45.576452 0.2520 BFGS: 19 10:08:55 -45.609861 0.2273 BFGS: 20 10:08:55 -45.639093 0.2013 BFGS: 21 10:08:55 -45.664075 0.1740 BFGS: 22 10:08:55 -45.684766 0.1455 BFGS: 23 10:08:55 -45.701155 0.1158 BFGS: 24 10:08:55 -45.713274 0.0955 BFGS: 25 10:08:55 -45.721258 0.0782 BFGS: 26 10:08:55 -45.725143 0.0692 BFGS: 27 10:08:55 -45.728120 0.0680 BFGS: 28 10:08:55 -45.732835 0.0530 BFGS: 29 10:08:55 -45.734901 0.0319 BFGS: 30 10:08:55 -45.735405 0.0174 BFGS: 31 10:08:55 -45.735519 0.0111 BFGS: 32 10:08:55 -45.735599 0.0101 BFGS: 33 10:08:56 -45.735675 0.0101 BFGS: 34 10:08:56 -45.735720 0.0078 BFGS: 35 10:08:56 -45.735746 0.0048 BFGS: 36 10:08:56 -45.735768 0.0033 BFGS: 37 10:08:56 -45.735784 0.0020 BFGS: 38 10:08:56 -45.735790 0.0017 BFGS: 39 10:08:56 -45.735791 0.0016 BFGS: 40 10:08:56 -45.735792 0.0016 BFGS: 41 10:08:56 -45.735793 0.0014 BFGS: 42 10:08:56 -45.735795 0.0008 BFGS: 43 10:08:56 -45.735795 0.0003 BFGS: 44 10:08:56 -45.735795 0.0004 BFGS: 45 10:08:56 -45.735795 0.0003 BFGS: 46 10:08:56 -45.735795 0.0002 BFGS: 47 10:08:56 -45.735796 0.0001 BFGS: 48 10:08:56 -45.735796 0.0000 BFGS: 49 10:08:56 -45.735796 0.0000 BFGS: 50 10:08:56 -45.735796 0.0000 BFGS: 51 10:08:56 -45.735796 0.0000 BFGS: 52 10:08:56 -45.735796 0.0000 BFGS: 53 10:08:56 -45.735796 0.0000 BFGS: 54 10:08:56 -45.735796 0.0000 BFGS: 55 10:08:56 -45.735796 0.0000 BFGS: 56 10:08:56 -45.735796 0.0000 BFGS: 57 10:08:56 -45.735796 0.0000 BFGS: 58 10:08:56 -45.735796 0.0000 BFGS: 59 10:08:56 -45.735796 0.0000 Minimization converged after 59 steps. Maximum force component: 3.801397932834869e-09 eV/Angstrom Maximum stress component: 6.301522023218559e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.04911952e-01 4.99044035e-36 5.00000000e-01] [6.95088048e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 3.04911952e-01 5.81888842e-36] [5.00000000e-01 6.95088048e-01 0.00000000e+00] [7.14498527e-36 5.00000000e-01 3.04911952e-01] [0.00000000e+00 5.00000000e-01 6.95088048e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.27550303e-01 0.00000000e+00 1.32112041e-36] [7.72449697e-01 0.00000000e+00 2.07698097e-37] [6.40544796e-37 2.27550303e-01 5.83103153e-37] [0.00000000e+00 7.72449697e-01 7.25530445e-37] [9.02332328e-39 1.10451003e-36 2.27550303e-01] [5.97836166e-37 0.00000000e+00 7.72449697e-01] [1.58826793e-01 5.00000000e-01 5.90457698e-38] [8.41173207e-01 5.00000000e-01 1.92756070e-37] [2.21278319e-37 1.58826793e-01 5.00000000e-01] [6.39293584e-38 8.41173207e-01 5.00000000e-01] [5.00000000e-01 5.07700553e-37 1.58826793e-01] [5.00000000e-01 3.82386108e-37 8.41173207e-01] [2.18134797e-01 2.18134797e-01 2.18134797e-01] [7.81865203e-01 7.81865203e-01 2.18134797e-01] [7.81865203e-01 2.18134797e-01 7.81865203e-01] [2.18134797e-01 7.81865203e-01 7.81865203e-01] [7.81865203e-01 7.81865203e-01 7.81865203e-01] [2.18134797e-01 2.18134797e-01 7.81865203e-01] [2.18134797e-01 7.81865203e-01 2.18134797e-01] [7.81865203e-01 2.18134797e-01 2.18134797e-01] [5.00000000e-01 2.40045680e-01 3.43086469e-01] [5.00000000e-01 7.59954320e-01 3.43086469e-01] [5.00000000e-01 2.40045680e-01 6.56913531e-01] [5.00000000e-01 7.59954320e-01 6.56913531e-01] [3.43086469e-01 5.00000000e-01 2.40045680e-01] [3.43086469e-01 5.00000000e-01 7.59954320e-01] [6.56913531e-01 5.00000000e-01 2.40045680e-01] [6.56913531e-01 5.00000000e-01 7.59954320e-01] [2.40045680e-01 3.43086469e-01 5.00000000e-01] [7.59954320e-01 3.43086469e-01 5.00000000e-01] [2.40045680e-01 6.56913531e-01 5.00000000e-01] [7.59954320e-01 6.56913531e-01 5.00000000e-01]] cellpar = Cell([[8.710491157666976, -1.482984888543829e-38, 0.0], [-2.0167802772208325e-36, 8.710491157666976, 0.0], [0.0, 0.0, 8.710491157666976]]) forces = [[-1.22829701e-09 -1.43153457e-31 -7.15767285e-32] [ 1.22829701e-09 -2.09120918e-48 3.57883643e-32] [-7.15767285e-32 -1.22829701e-09 -1.43153457e-31] [ 7.15767285e-32 1.22829701e-09 0.00000000e+00] [-7.15767285e-32 -7.15767285e-32 -1.22829701e-09] [-1.65724908e-68 7.15767285e-32 1.22829701e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.80139793e-09 6.47198371e-48 0.00000000e+00] [ 3.80139793e-09 -6.47198371e-48 0.00000000e+00] [ 8.80155233e-46 -3.80139793e-09 0.00000000e+00] [-8.80155233e-46 3.80139793e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -3.80139793e-09] [ 0.00000000e+00 0.00000000e+00 3.80139793e-09] [ 1.36282413e-09 -2.32024528e-48 0.00000000e+00] [-1.36282413e-09 2.32024528e-48 0.00000000e+00] [-3.15540971e-46 1.36282413e-09 0.00000000e+00] [ 3.15540971e-46 -1.36282413e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.36282413e-09] [ 0.00000000e+00 0.00000000e+00 -1.36282413e-09] [ 5.03876530e-10 5.03876530e-10 5.03876530e-10] [-5.03876530e-10 -5.03876530e-10 5.03876530e-10] [-5.03876530e-10 5.03876530e-10 -5.03876530e-10] [ 5.03876530e-10 -5.03876530e-10 -5.03876530e-10] [-5.03876530e-10 -5.03876530e-10 -5.03876530e-10] [ 5.03876530e-10 5.03876530e-10 -5.03876530e-10] [ 5.03876530e-10 -5.03876530e-10 5.03876530e-10] [-5.03876530e-10 5.03876530e-10 5.03876530e-10] [-1.60285163e-46 6.92272979e-10 -6.29887531e-10] [ 1.60285163e-46 -6.92272979e-10 -6.29887531e-10] [-1.60285163e-46 6.92272979e-10 6.29887531e-10] [ 1.60285163e-46 -6.92272979e-10 6.29887531e-10] [-6.29887531e-10 1.07240071e-48 6.92272979e-10] [-6.29887531e-10 1.07240071e-48 -6.92272979e-10] [ 6.29887531e-10 -1.07240071e-48 6.92272979e-10] [ 6.29887531e-10 -1.07240071e-48 -6.92272979e-10] [ 6.92272979e-10 -6.29887531e-10 0.00000000e+00] [-6.92272979e-10 -6.29887531e-10 0.00000000e+00] [ 6.92272979e-10 6.29887531e-10 0.00000000e+00] [-6.92272979e-10 6.29887531e-10 0.00000000e+00]] stress = [6.30152202e-12 6.30152202e-12 6.30152202e-12 0.00000000e+00 0.00000000e+00 1.09996102e-34] energy per atom = -1.1727127060746885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0