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 11:10:13 -44.542180 0.6818 BFGS: 1 11:10:14 -44.576096 0.6749 BFGS: 2 11:10:14 -44.699388 0.6429 BFGS: 3 11:10:14 -44.776709 0.6142 BFGS: 4 11:10:15 -44.836300 0.5862 BFGS: 5 11:10:16 -44.891849 0.5579 BFGS: 6 11:10:17 -44.947962 0.5290 BFGS: 7 11:10:17 -45.005562 0.4996 BFGS: 8 11:10:18 -45.064368 0.4699 BFGS: 9 11:10:19 -45.123724 0.4595 BFGS: 10 11:10:19 -45.182884 0.4477 BFGS: 11 11:10:20 -45.241112 0.4294 BFGS: 12 11:10:20 -45.297733 0.4062 BFGS: 13 11:10:21 -45.352151 0.3795 BFGS: 14 11:10:21 -45.403861 0.3501 BFGS: 15 11:10:21 -45.452445 0.3190 BFGS: 16 11:10:22 -45.497570 0.2964 BFGS: 17 11:10:22 -45.538972 0.2751 BFGS: 18 11:10:22 -45.576452 0.2520 BFGS: 19 11:10:22 -45.609861 0.2273 BFGS: 20 11:10:22 -45.639093 0.2013 BFGS: 21 11:10:23 -45.664075 0.1740 BFGS: 22 11:10:23 -45.684766 0.1455 BFGS: 23 11:10:23 -45.701155 0.1158 BFGS: 24 11:10:23 -45.713274 0.0955 BFGS: 25 11:10:23 -45.721258 0.0782 BFGS: 26 11:10:24 -45.725143 0.0692 BFGS: 27 11:10:24 -45.728120 0.0680 BFGS: 28 11:10:24 -45.732835 0.0530 BFGS: 29 11:10:24 -45.734901 0.0319 BFGS: 30 11:10:24 -45.735405 0.0174 BFGS: 31 11:10:24 -45.735519 0.0111 BFGS: 32 11:10:24 -45.735599 0.0101 BFGS: 33 11:10:24 -45.735675 0.0101 BFGS: 34 11:10:25 -45.735720 0.0078 BFGS: 35 11:10:25 -45.735746 0.0048 BFGS: 36 11:10:25 -45.735768 0.0033 BFGS: 37 11:10:25 -45.735784 0.0020 BFGS: 38 11:10:25 -45.735790 0.0017 BFGS: 39 11:10:25 -45.735791 0.0016 BFGS: 40 11:10:25 -45.735792 0.0016 BFGS: 41 11:10:26 -45.735793 0.0014 BFGS: 42 11:10:26 -45.735795 0.0008 BFGS: 43 11:10:26 -45.735795 0.0003 BFGS: 44 11:10:26 -45.735795 0.0004 BFGS: 45 11:10:26 -45.735795 0.0003 BFGS: 46 11:10:26 -45.735795 0.0002 BFGS: 47 11:10:26 -45.735796 0.0001 BFGS: 48 11:10:26 -45.735796 0.0000 BFGS: 49 11:10:26 -45.735796 0.0000 BFGS: 50 11:10:26 -45.735796 0.0000 BFGS: 51 11:10:27 -45.735796 0.0000 BFGS: 52 11:10:27 -45.735796 0.0000 BFGS: 53 11:10:27 -45.735796 0.0000 BFGS: 54 11:10:27 -45.735796 0.0000 BFGS: 55 11:10:27 -45.735796 0.0000 BFGS: 56 11:10:27 -45.735796 0.0000 BFGS: 57 11:10:27 -45.735796 0.0000 BFGS: 58 11:10:27 -45.735796 0.0000 BFGS: 59 11:10:27 -45.735796 0.0000 Minimization converged after 59 steps. Maximum force component: 3.8013983916692275e-09 eV/Angstrom Maximum stress component: 6.301498616672953e-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 5.31811382e-36 5.00000000e-01] [6.95088048e-01 6.24255523e-35 5.00000000e-01] [5.00000000e-01 3.04911952e-01 7.78938435e-36] [5.00000000e-01 6.95088048e-01 5.91739212e-35] [4.41271161e-36 5.00000000e-01 3.04911952e-01] [5.88558954e-35 5.00000000e-01 6.95088048e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.27550303e-01 1.83806276e-36 2.45699198e-36] [7.72449697e-01 4.42515218e-36 0.00000000e+00] [1.72300003e-36 2.27550303e-01 1.98951219e-36] [0.00000000e+00 7.72449697e-01 4.34343746e-36] [2.35855436e-36 1.70089829e-36 2.27550303e-01] [4.38701385e-36 0.00000000e+00 7.72449697e-01] [1.58826793e-01 5.00000000e-01 1.01385371e-36] [8.41173207e-01 5.00000000e-01 1.26791216e-36] [7.91955105e-37 1.58826793e-01 5.00000000e-01] [8.05808379e-37 8.41173207e-01 5.00000000e-01] [5.00000000e-01 8.95297780e-37 1.58826793e-01] [5.00000000e-01 6.68885641e-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, -1.1496182953170234e-36, 0.0], [-1.2884272017768326e-37, 8.710491157666976, 0.0], [0.0, 0.0, 8.710491157666976]]) forces = [[-1.22829368e-09 1.62111282e-46 0.00000000e+00] [ 1.22829368e-09 -1.62111282e-46 0.00000000e+00] [ 1.81685162e-47 -1.22829368e-09 0.00000000e+00] [-1.81685162e-47 1.22829368e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.22829368e-09] [ 0.00000000e+00 0.00000000e+00 1.22829368e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.80139839e-09 5.01711908e-46 0.00000000e+00] [ 3.80139839e-09 -5.01711908e-46 0.00000000e+00] [ 5.62290347e-47 -3.80139839e-09 0.00000000e+00] [-5.62290347e-47 3.80139839e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -3.80139839e-09] [ 0.00000000e+00 0.00000000e+00 3.80139839e-09] [ 1.36282529e-09 -1.79866883e-46 0.00000000e+00] [-1.36282529e-09 1.79866883e-46 0.00000000e+00] [-2.01584635e-47 1.36282529e-09 0.00000000e+00] [ 2.01584635e-47 -1.36282529e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.36282529e-09] [-3.57883643e-32 4.72337984e-69 -1.36282529e-09] [ 5.03873933e-10 5.03873933e-10 5.03873933e-10] [-5.03873933e-10 -5.03873933e-10 5.03873933e-10] [-5.03873933e-10 5.03873933e-10 -5.03873933e-10] [ 5.03873933e-10 -5.03873933e-10 -5.03873933e-10] [-5.03873933e-10 -5.03873933e-10 -5.03873933e-10] [ 5.03873933e-10 5.03873933e-10 -5.03873933e-10] [ 5.03873933e-10 -5.03873933e-10 5.03873933e-10] [-5.03873933e-10 5.03873933e-10 5.03873933e-10] [-1.02398695e-47 6.92272661e-10 -6.29885171e-10] [ 1.02398695e-47 -6.92272661e-10 -6.29885171e-10] [-1.02398695e-47 6.92272661e-10 6.29885171e-10] [ 1.02398695e-47 -6.92272661e-10 6.29885171e-10] [-6.29885171e-10 8.31327997e-47 6.92272661e-10] [-6.29885171e-10 8.31327997e-47 -6.92272661e-10] [ 6.29885171e-10 -8.31327997e-47 6.92272661e-10] [ 6.29885171e-10 -8.31327997e-47 -6.92272661e-10] [ 6.92272661e-10 -6.29885171e-10 0.00000000e+00] [-6.92272661e-10 -6.29885171e-10 0.00000000e+00] [ 6.92272661e-10 6.29885171e-10 0.00000000e+00] [-6.92272661e-10 6.29885171e-10 0.00000000e+00]] stress = [6.30149862e-12 6.30149862e-12 6.30149862e-12 0.00000000e+00 0.00000000e+00 2.70759636e-35] energy per atom = -1.172712706074689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0