element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 14:18:39 -129.407147 0.285044 BFGS: 1 14:18:39 -129.431514 0.260112 BFGS: 2 14:18:40 -129.564486 0.018652 BFGS: 3 14:18:41 -129.564715 0.017847 BFGS: 4 14:18:41 -129.564766 0.017877 BFGS: 5 14:18:42 -129.565407 0.016401 BFGS: 6 14:18:43 -129.565731 0.013955 BFGS: 7 14:18:43 -129.565890 0.011500 BFGS: 8 14:18:44 -129.565922 0.010920 BFGS: 9 14:18:45 -129.565954 0.010573 BFGS: 10 14:18:45 -129.566011 0.010184 BFGS: 11 14:18:46 -129.566084 0.009906 BFGS: 12 14:18:47 -129.566142 0.009894 BFGS: 13 14:18:47 -129.566179 0.010014 BFGS: 14 14:18:48 -129.566221 0.010092 BFGS: 15 14:18:49 -129.566312 0.009977 BFGS: 16 14:18:49 -129.566511 0.010078 BFGS: 17 14:18:50 -129.566895 0.013059 BFGS: 18 14:18:51 -129.567374 0.012871 BFGS: 19 14:18:51 -129.567599 0.006784 BFGS: 20 14:18:52 -129.567674 0.000589 BFGS: 21 14:18:53 -129.567676 0.000119 BFGS: 22 14:18:53 -129.567676 0.000010 BFGS: 23 14:18:54 -129.567676 0.000001 BFGS: 24 14:18:55 -129.567676 0.000000 BFGS: 25 14:18:55 -129.567676 0.000000 BFGS: 26 14:18:56 -129.567676 0.000000 Minimization converged after 26 steps. Maximum force component: 2.3813597636058573e-10 eV/Angstrom Maximum stress component: 2.813213143270305e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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'] basis = [[3.05955772e-01 1.92664831e-36 0.00000000e+00] [6.94044228e-01 0.00000000e+00 2.02722947e-36] [4.35471234e-17 3.05955772e-01 0.00000000e+00] [4.35471234e-17 6.94044228e-01 0.00000000e+00] [4.35471234e-17 0.00000000e+00 3.05955772e-01] [4.35471234e-17 2.95724459e-36 6.94044228e-01] [8.05955772e-01 5.00000000e-01 5.00000000e-01] [1.94044228e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.05955772e-01 5.00000000e-01] [5.00000000e-01 1.94044228e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.05955772e-01] [5.00000000e-01 5.00000000e-01 1.94044228e-01] [3.26685606e-01 3.26685606e-01 3.26685606e-01] [6.73314394e-01 6.73314394e-01 3.26685606e-01] [6.73314394e-01 3.26685606e-01 6.73314394e-01] [3.26685606e-01 6.73314394e-01 6.73314394e-01] [3.26685606e-01 3.26685606e-01 6.73314394e-01] [6.73314394e-01 6.73314394e-01 6.73314394e-01] [3.26685606e-01 6.73314394e-01 3.26685606e-01] [6.73314394e-01 3.26685606e-01 3.26685606e-01] [8.26685606e-01 8.26685606e-01 8.26685606e-01] [1.73314394e-01 1.73314394e-01 8.26685606e-01] [1.73314394e-01 8.26685606e-01 1.73314394e-01] [8.26685606e-01 1.73314394e-01 1.73314394e-01] [8.26685606e-01 8.26685606e-01 1.73314394e-01] [1.73314394e-01 1.73314394e-01 1.73314394e-01] [8.26685606e-01 1.73314394e-01 8.26685606e-01] [1.73314394e-01 8.26685606e-01 8.26685606e-01] [4.35471234e-17 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.14124099e-36 6.54815275e-01 6.54815275e-01] [4.35471234e-17 3.45184725e-01 6.54815275e-01] [0.00000000e+00 6.54815275e-01 3.45184725e-01] [0.00000000e+00 3.45184725e-01 3.45184725e-01] [6.54815275e-01 2.36579567e-36 6.54815275e-01] [6.54815275e-01 2.07007121e-36 3.45184725e-01] [3.45184725e-01 1.18289784e-36 6.54815275e-01] [3.45184725e-01 0.00000000e+00 3.45184725e-01] [6.54815275e-01 6.54815275e-01 3.54869351e-36] [3.45184725e-01 6.54815275e-01 1.18289784e-36] [6.54815275e-01 3.45184725e-01 0.00000000e+00] [3.45184725e-01 3.45184725e-01 0.00000000e+00] [5.00000000e-01 1.54815275e-01 1.54815275e-01] [5.00000000e-01 8.45184725e-01 1.54815275e-01] [5.00000000e-01 1.54815275e-01 8.45184725e-01] [5.00000000e-01 8.45184725e-01 8.45184725e-01] [1.54815275e-01 5.00000000e-01 1.54815275e-01] [1.54815275e-01 5.00000000e-01 8.45184725e-01] [8.45184725e-01 5.00000000e-01 1.54815275e-01] [8.45184725e-01 5.00000000e-01 8.45184725e-01] [1.54815275e-01 1.54815275e-01 5.00000000e-01] [8.45184725e-01 1.54815275e-01 5.00000000e-01] [1.54815275e-01 8.45184725e-01 5.00000000e-01] [8.45184725e-01 8.45184725e-01 5.00000000e-01]] cellpar = Cell([[10.17591019396003, 2.2016168056981258e-32, 1.6257418326305712e-33], [9.497101782427801e-33, 10.17591019396003, -7.77176586435764e-20], [-1.6101298410837533e-33, -7.771765864357821e-20, 10.17591019396003]]) forces = [[ 2.38135976e-10 2.09046295e-32 -5.22615737e-32] [-2.38135976e-10 -2.09046295e-32 -2.09046295e-32] [-1.04523147e-32 2.38135976e-10 -1.80829119e-30] [-2.09046295e-32 -2.38135976e-10 1.79783887e-30] [ 1.04523147e-32 -1.82919581e-30 2.38135976e-10] [-2.09046295e-32 1.79783887e-30 -2.38135976e-10] [ 2.38135976e-10 2.09046295e-32 -1.30653934e-32] [-2.38135976e-10 -1.04523147e-32 -2.09046295e-32] [-1.04523147e-32 2.38135976e-10 -1.79783887e-30] [-2.09046295e-32 -2.38135976e-10 1.80829119e-30] [ 2.09046295e-32 -1.83442197e-30 2.38135976e-10] [-5.22615737e-33 1.79261271e-30 -2.38135976e-10] [ 2.01191489e-10 2.01191489e-10 2.01191489e-10] [-2.01191489e-10 -2.01191489e-10 2.01191489e-10] [-2.01191489e-10 2.01191489e-10 -2.01191489e-10] [ 2.01191489e-10 -2.01191489e-10 -2.01191489e-10] [ 2.01191489e-10 2.01191489e-10 -2.01191489e-10] [-2.01191489e-10 -2.01191489e-10 -2.01191489e-10] [ 2.01191489e-10 -2.01191489e-10 2.01191489e-10] [-2.01191489e-10 2.01191489e-10 2.01191489e-10] [ 2.01191489e-10 2.01191489e-10 2.01191489e-10] [-2.01191489e-10 -2.01191489e-10 2.01191489e-10] [-2.01191489e-10 2.01191489e-10 -2.01191489e-10] [ 2.01191489e-10 -2.01191489e-10 -2.01191489e-10] [ 2.01191489e-10 2.01191489e-10 -2.01191489e-10] [-2.01191489e-10 -2.01191489e-10 -2.01191489e-10] [ 2.01191489e-10 -2.01191489e-10 2.01191489e-10] [-2.01191489e-10 2.01191489e-10 2.01191489e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.04523147e-32 5.15768911e-11 5.15768911e-11] [-1.04523147e-32 -5.15768911e-11 5.15768911e-11] [-4.18092590e-32 5.15768911e-11 -5.15768911e-11] [ 4.18092590e-32 -5.15768911e-11 -5.15768911e-11] [ 5.15768911e-11 -4.14818799e-31 5.15768911e-11] [ 5.15768911e-11 4.14818799e-31 -5.15768911e-11] [-5.15768911e-11 -4.56628058e-31 5.15768911e-11] [-5.15768911e-11 4.14818799e-31 -5.15768911e-11] [ 5.15768911e-11 5.15768911e-11 -4.14818799e-31] [-5.15768911e-11 5.15768911e-11 -3.73009540e-31] [ 5.15768911e-11 -5.15768911e-11 3.31200281e-31] [-5.15768911e-11 -5.15768911e-11 4.14818799e-31] [-2.61307869e-32 5.15768911e-11 5.15768911e-11] [-1.04523147e-32 -5.15768911e-11 5.15768911e-11] [-6.27138885e-32 5.15768911e-11 -5.15768911e-11] [ 4.18092590e-32 -5.15768911e-11 -5.15768911e-11] [ 5.15768911e-11 -4.14818799e-31 5.15768911e-11] [ 5.15768911e-11 3.83461855e-31 -5.15768911e-11] [-5.15768911e-11 -4.35723429e-31 5.15768911e-11] [-5.15768911e-11 4.14818799e-31 -5.15768911e-11] [ 5.15768911e-11 5.15768911e-11 -4.14818799e-31] [-5.15768911e-11 5.15768911e-11 -4.04366484e-31] [ 5.15768911e-11 -5.15768911e-11 3.52104911e-31] [-5.15768911e-11 -5.15768911e-11 4.20044956e-31]] stress = [-2.81321314e-11 -2.81321314e-11 -2.81321314e-11 5.53139317e-30 2.97586988e-35 -7.00494459e-54] energy per atom = -2.3994014055909116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0