element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 16:08:06 -65.992517 0.050476 BFGS: 1 16:08:06 -65.992932 0.045698 BFGS: 2 16:08:07 -65.995000 0.032537 BFGS: 3 16:08:07 -65.995018 0.032406 BFGS: 4 16:08:07 -65.996369 0.023592 BFGS: 5 16:08:07 -65.996886 0.018474 BFGS: 6 16:08:07 -65.996952 0.019268 BFGS: 7 16:08:07 -65.997505 0.024840 BFGS: 8 16:08:07 -65.997970 0.028079 BFGS: 9 16:08:07 -65.998365 0.028493 BFGS: 10 16:08:07 -65.998477 0.026769 BFGS: 11 16:08:07 -65.998528 0.025411 BFGS: 12 16:08:07 -65.998632 0.022939 BFGS: 13 16:08:07 -65.998835 0.018740 BFGS: 14 16:08:07 -65.999136 0.013334 BFGS: 15 16:08:07 -65.999401 0.013467 BFGS: 16 16:08:07 -65.999533 0.014916 BFGS: 17 16:08:07 -65.999601 0.014016 BFGS: 18 16:08:07 -65.999693 0.011511 BFGS: 19 16:08:07 -65.999843 0.008061 BFGS: 20 16:08:07 -65.999984 0.005086 BFGS: 21 16:08:07 -66.000041 0.002095 BFGS: 22 16:08:07 -66.000049 0.000386 BFGS: 23 16:08:07 -66.000049 0.000047 BFGS: 24 16:08:07 -66.000049 0.000002 BFGS: 25 16:08:07 -66.000049 0.000000 BFGS: 26 16:08:07 -66.000049 0.000000 Minimization converged after 26 steps. Maximum force component: 6.055889293016865e-09 eV/Angstrom Maximum stress component: 2.2008834353801217e-10 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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[1.96689453e-32 1.10100730e-32 2.49987467e-01] [5.00000000e-01 5.00000000e-01 7.49987467e-01] [3.97624267e-33 5.00000000e-01 4.99987467e-01] [5.00000000e-01 2.64241753e-32 9.99987467e-01] [5.00000000e-01 1.46800974e-33 5.00012533e-01] [0.00000000e+00 5.00000000e-01 1.25330631e-05] [5.00000000e-01 5.00000000e-01 2.50012533e-01] [0.00000000e+00 0.00000000e+00 7.50012533e-01] [6.15376302e-33 2.49561655e-32 4.17755022e-01] [5.00000000e-01 5.00000000e-01 9.17755022e-01] [0.00000000e+00 5.00000000e-01 6.67755022e-01] [5.00000000e-01 5.13803408e-33 1.67755022e-01] [5.00000000e-01 1.76161169e-32 3.32244978e-01] [0.00000000e+00 5.00000000e-01 8.32244978e-01] [5.00000000e-01 5.00000000e-01 8.22449777e-02] [6.94237505e-33 5.87203895e-33 5.82244978e-01] [1.30035110e-32 0.00000000e+00 8.16047315e-02] [5.00000000e-01 5.00000000e-01 5.81604732e-01] [1.41784874e-32 5.00000000e-01 3.31604732e-01] [5.00000000e-01 0.00000000e+00 8.31604732e-01] [5.00000000e-01 2.93601948e-32 6.68395268e-01] [3.69436569e-33 5.00000000e-01 1.68395268e-01] [5.00000000e-01 5.00000000e-01 4.18395268e-01] [0.00000000e+00 8.80805843e-33 9.18395268e-01]] cellpar = Cell([[4.198184565519833, 3.1453840771434575e-38, -1.2427399388368829e-39], [-1.2633451356736252e-38, 4.198184565519834, 1.7530074601004736e-17], [1.5069350211231681e-38, 1.0565233692848159e-16, 24.993958228238025]]) forces = [[ 1.29366550e-32 -1.46025315e-26 -3.45448504e-09] [-1.29366550e-32 -1.46026092e-26 -3.45448504e-09] [ 6.46832749e-33 -1.46024022e-26 -3.45448504e-09] [ 1.03493240e-31 -1.46025833e-26 -3.45448504e-09] [-2.58733100e-32 1.46023246e-26 3.45448504e-09] [-3.23416375e-32 1.46026092e-26 3.45448504e-09] [-1.29366550e-32 1.46024539e-26 3.45448504e-09] [ 1.94049825e-32 1.46024798e-26 3.45448504e-09] [-5.82149474e-32 2.55989666e-26 6.05588929e-09] [ 3.88099650e-32 2.55991736e-26 6.05588929e-09] [-1.68176515e-31 2.55989666e-26 6.05588929e-09] [-1.03493240e-31 2.55985785e-26 6.05588929e-09] [ 1.22898222e-31 -2.55989408e-26 -6.05588929e-09] [ 1.29366550e-31 -2.55988114e-26 -6.05588929e-09] [ 1.16429895e-31 -2.55988631e-26 -6.05588929e-09] [ 9.05565849e-32 -2.55987855e-26 -6.05588929e-09] [ 7.76199299e-32 -1.05758466e-26 -2.50188813e-09] [-9.05565849e-32 -1.05756655e-26 -2.50188813e-09] [ 5.17466199e-32 -1.05756913e-26 -2.50188813e-09] [ 3.88099650e-32 -1.05757948e-26 -2.50188813e-09] [ 1.50843768e-48 1.05756655e-26 2.50188813e-09] [ 5.17466199e-32 1.05761053e-26 2.50188813e-09] [-1.68176515e-31 1.05756396e-26 2.50188813e-09] [-5.17466199e-32 1.05756396e-26 2.50188813e-09]] stress = [ 2.20088344e-10 2.20088344e-10 -5.49323599e-11 7.22544307e-26 5.87345839e-35 -1.29507626e-49] energy per atom = -2.7500020478366074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0