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 12:08:22 -65.992517 0.050476 BFGS: 1 12:08:22 -65.992932 0.045698 BFGS: 2 12:08:22 -65.995000 0.032537 BFGS: 3 12:08:22 -65.995018 0.032406 BFGS: 4 12:08:22 -65.996369 0.023592 BFGS: 5 12:08:23 -65.996886 0.018474 BFGS: 6 12:08:23 -65.996952 0.019268 BFGS: 7 12:08:23 -65.997505 0.024840 BFGS: 8 12:08:23 -65.997970 0.028079 BFGS: 9 12:08:23 -65.998365 0.028493 BFGS: 10 12:08:24 -65.998477 0.026769 BFGS: 11 12:08:24 -65.998528 0.025411 BFGS: 12 12:08:24 -65.998632 0.022939 BFGS: 13 12:08:24 -65.998835 0.018740 BFGS: 14 12:08:24 -65.999136 0.013334 BFGS: 15 12:08:25 -65.999401 0.013467 BFGS: 16 12:08:25 -65.999533 0.014916 BFGS: 17 12:08:25 -65.999601 0.014016 BFGS: 18 12:08:25 -65.999693 0.011511 BFGS: 19 12:08:26 -65.999843 0.008061 BFGS: 20 12:08:26 -65.999984 0.005086 BFGS: 21 12:08:26 -66.000041 0.002095 BFGS: 22 12:08:26 -66.000049 0.000386 BFGS: 23 12:08:26 -66.000049 0.000047 BFGS: 24 12:08:27 -66.000049 0.000002 BFGS: 25 12:08:27 -66.000049 0.000000 BFGS: 26 12:08:27 -66.000049 0.000000 Minimization converged after 26 steps. Maximum force component: 6.055887733717303e-09 eV/Angstrom Maximum stress component: 2.200884258257873e-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 = [[1.81208309e-34 1.61481071e-32 2.49987467e-01] [5.00000000e-01 5.00000000e-01 7.49987467e-01] [1.04690948e-32 5.00000000e-01 4.99987467e-01] [5.00000000e-01 4.11042727e-32 9.99987467e-01] [5.00000000e-01 0.00000000e+00 5.00012533e-01] [5.86519669e-33 5.00000000e-01 1.25330631e-05] [5.00000000e-01 5.00000000e-01 2.50012533e-01] [0.00000000e+00 2.34881558e-32 7.50012533e-01] [0.00000000e+00 1.17440779e-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 6.60604382e-33 1.67755022e-01] [5.00000000e-01 0.00000000e+00 3.32244978e-01] [3.86442300e-33 5.00000000e-01 8.32244978e-01] [5.00000000e-01 5.00000000e-01 8.22449777e-02] [1.01527719e-32 0.00000000e+00 5.82244978e-01] [4.01922533e-33 1.17440779e-32 8.16047315e-02] [5.00000000e-01 5.00000000e-01 5.81604732e-01] [1.95554597e-33 5.00000000e-01 3.31604732e-01] [5.00000000e-01 2.34881558e-32 8.31604732e-01] [5.00000000e-01 5.87203895e-32 6.68395268e-01] [0.00000000e+00 5.00000000e-01 1.68395268e-01] [5.00000000e-01 5.00000000e-01 4.18395268e-01] [0.00000000e+00 2.34881558e-32 9.18395268e-01]] cellpar = Cell([[4.198184565519834, 2.579640697431938e-38, 2.467091438682442e-38], [-1.3346280218490886e-38, 4.198184565519833, -2.5260522899889775e-17], [-1.205548016898498e-37, -1.5330160676495152e-16, 24.99395822823803]]) forces = [[ 1.66622011e-47 2.11882762e-26 -3.45448171e-09] [ 1.66622011e-47 2.11881727e-26 -3.45448171e-09] [-3.88099650e-32 2.11882374e-26 -3.45448171e-09] [-1.29366550e-32 2.11882245e-26 -3.45448171e-09] [-1.66622011e-47 -2.11881986e-26 3.45448171e-09] [-1.66622011e-47 -2.11882503e-26 3.45448171e-09] [-1.29366550e-32 -2.11882245e-26 3.45448171e-09] [ 1.29366550e-32 -2.11882245e-26 3.45448171e-09] [-2.92097129e-47 -3.71440694e-26 6.05588773e-09] [-2.92097129e-47 -3.71440694e-26 6.05588773e-09] [-2.92097129e-47 -3.71440824e-26 6.05588773e-09] [-2.92097129e-47 -3.71440565e-26 6.05588773e-09] [ 2.92097129e-47 3.71440694e-26 -6.05588773e-09] [ 2.92097129e-47 3.71440436e-26 -6.05588773e-09] [ 2.92097129e-47 3.71440824e-26 -6.05588773e-09] [ 2.92097129e-47 3.71440565e-26 -6.05588773e-09] [ 1.20675076e-47 1.53454552e-26 -2.50188940e-09] [ 1.20675076e-47 1.53454422e-26 -2.50188940e-09] [ 1.29366550e-32 1.53454552e-26 -2.50188940e-09] [ 1.29366550e-32 1.53454681e-26 -2.50188940e-09] [-3.88099650e-32 -1.53454422e-26 2.50188940e-09] [ 1.29366550e-32 -1.53454422e-26 2.50188940e-09] [-1.20675076e-47 -1.53454228e-26 2.50188940e-09] [-1.20675076e-47 -1.53454681e-26 2.50188940e-09]] stress = [ 2.20088426e-10 2.20088426e-10 -5.49322077e-11 1.63016514e-26 1.17469168e-34 -2.60833950e-50] 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