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_JangSeolLee_2019_CaZnMg__MO_708495328010_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 19:07:48 -44.542180 0.681811 BFGS: 1 19:07:48 -44.576096 0.674867 BFGS: 2 19:07:48 -44.699388 0.642898 BFGS: 3 19:07:48 -44.776709 0.614213 BFGS: 4 19:07:48 -44.836300 0.586226 BFGS: 5 19:07:48 -44.891849 0.557877 BFGS: 6 19:07:48 -44.947962 0.528966 BFGS: 7 19:07:48 -45.005562 0.499579 BFGS: 8 19:07:48 -45.064368 0.469862 BFGS: 9 19:07:48 -45.123724 0.459525 BFGS: 10 19:07:48 -45.182884 0.447679 BFGS: 11 19:07:48 -45.241112 0.429392 BFGS: 12 19:07:48 -45.297733 0.406242 BFGS: 13 19:07:48 -45.352151 0.379483 BFGS: 14 19:07:48 -45.403861 0.350121 BFGS: 15 19:07:48 -45.452445 0.318964 BFGS: 16 19:07:48 -45.497570 0.296405 BFGS: 17 19:07:48 -45.538972 0.275132 BFGS: 18 19:07:48 -45.576452 0.252025 BFGS: 19 19:07:48 -45.609861 0.227342 BFGS: 20 19:07:48 -45.639093 0.201281 BFGS: 21 19:07:48 -45.664075 0.173983 BFGS: 22 19:07:48 -45.684766 0.145514 BFGS: 23 19:07:48 -45.701155 0.115831 BFGS: 24 19:07:48 -45.713274 0.095531 BFGS: 25 19:07:48 -45.721258 0.078197 BFGS: 26 19:07:48 -45.725143 0.069189 BFGS: 27 19:07:48 -45.728120 0.068010 BFGS: 28 19:07:48 -45.732835 0.053000 BFGS: 29 19:07:48 -45.734901 0.031883 BFGS: 30 19:07:48 -45.735405 0.017431 BFGS: 31 19:07:48 -45.735519 0.011110 BFGS: 32 19:07:48 -45.735599 0.010120 BFGS: 33 19:07:48 -45.735675 0.010078 BFGS: 34 19:07:48 -45.735720 0.007765 BFGS: 35 19:07:48 -45.735746 0.004780 BFGS: 36 19:07:48 -45.735768 0.003294 BFGS: 37 19:07:48 -45.735784 0.002040 BFGS: 38 19:07:49 -45.735790 0.001682 BFGS: 39 19:07:49 -45.735791 0.001635 BFGS: 40 19:07:49 -45.735792 0.001647 BFGS: 41 19:07:49 -45.735793 0.001385 BFGS: 42 19:07:49 -45.735795 0.000808 BFGS: 43 19:07:49 -45.735795 0.000315 BFGS: 44 19:07:49 -45.735795 0.000355 BFGS: 45 19:07:49 -45.735795 0.000320 BFGS: 46 19:07:49 -45.735795 0.000232 BFGS: 47 19:07:49 -45.735796 0.000095 BFGS: 48 19:07:49 -45.735796 0.000045 BFGS: 49 19:07:49 -45.735796 0.000011 BFGS: 50 19:07:49 -45.735796 0.000004 BFGS: 51 19:07:49 -45.735796 0.000004 BFGS: 52 19:07:49 -45.735796 0.000003 BFGS: 53 19:07:49 -45.735796 0.000001 BFGS: 54 19:07:49 -45.735796 0.000000 BFGS: 55 19:07:49 -45.735796 0.000000 BFGS: 56 19:07:49 -45.735796 0.000000 BFGS: 57 19:07:49 -45.735796 0.000000 BFGS: 58 19:07:49 -45.735796 0.000000 BFGS: 59 19:07:49 -45.735796 0.000000 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