element(s): ['Al', 'Cu', 'Mg'] AFLOW prototype label: A2BC_oC16_63_f_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0427', '2.2984639', '1.7477923', '0.78050942', '0.065466445', '0.64328722', '0.944597'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cu', 'Mg'] representative atom coordinates = [[0. 0.64328722 0.944597 ] [0. 0.78050942 0.25 ] [0. 0.06546644 0.25 ]] spacegroup = 63 cell = [[4.0427, 0, 0], [0, 9.292, 0], [0, 0, 7.0658]] ========================================= Step Time Energy fmax BFGS: 0 16:02:00 -41.345366 5.428337 BFGS: 1 16:02:00 -42.489544 2.294957 BFGS: 2 16:02:00 -42.801599 1.146656 BFGS: 3 16:02:00 -43.014644 0.812480 BFGS: 4 16:02:00 -43.073459 0.804722 BFGS: 5 16:02:00 -43.154203 0.855878 BFGS: 6 16:02:00 -43.234319 0.876348 BFGS: 7 16:02:00 -43.315691 0.875285 BFGS: 8 16:02:00 -43.410239 0.852607 BFGS: 9 16:02:00 -43.461806 0.800095 BFGS: 10 16:02:00 -43.572472 0.771603 BFGS: 11 16:02:00 -43.647129 0.680950 BFGS: 12 16:02:00 -43.707650 0.595475 BFGS: 13 16:02:00 -43.756289 0.518766 BFGS: 14 16:02:00 -43.794552 0.449874 BFGS: 15 16:02:00 -43.823681 0.387995 BFGS: 16 16:02:01 -43.844902 0.331723 BFGS: 17 16:02:01 -43.859679 0.280657 BFGS: 18 16:02:01 -43.870165 0.235258 BFGS: 19 16:02:01 -43.881162 0.197075 BFGS: 20 16:02:01 -43.896775 0.162896 BFGS: 21 16:02:01 -43.916199 0.105562 BFGS: 22 16:02:01 -43.931591 0.131972 BFGS: 23 16:02:01 -43.934927 0.114288 BFGS: 24 16:02:01 -43.936853 0.096359 BFGS: 25 16:02:01 -43.939056 0.099997 BFGS: 26 16:02:01 -43.942069 0.088227 BFGS: 27 16:02:01 -43.943904 0.062538 BFGS: 28 16:02:01 -43.944554 0.063110 BFGS: 29 16:02:01 -43.944804 0.064999 BFGS: 30 16:02:01 -43.945085 0.066489 BFGS: 31 16:02:01 -43.945763 0.068096 BFGS: 32 16:02:01 -43.947029 0.067576 BFGS: 33 16:02:01 -43.948792 0.060343 BFGS: 34 16:02:01 -43.950305 0.044725 BFGS: 35 16:02:01 -43.951138 0.028489 BFGS: 36 16:02:01 -43.951363 0.019368 BFGS: 37 16:02:02 -43.951467 0.014813 BFGS: 38 16:02:02 -43.951646 0.012252 BFGS: 39 16:02:02 -43.951778 0.009037 BFGS: 40 16:02:02 -43.951816 0.008695 BFGS: 41 16:02:02 -43.951822 0.007758 BFGS: 42 16:02:02 -43.951824 0.007326 BFGS: 43 16:02:02 -43.951830 0.006501 BFGS: 44 16:02:02 -43.951842 0.005233 BFGS: 45 16:02:02 -43.951870 0.007779 BFGS: 46 16:02:02 -43.951922 0.011029 BFGS: 47 16:02:02 -43.951988 0.011146 BFGS: 48 16:02:02 -43.952029 0.006465 BFGS: 49 16:02:02 -43.952040 0.001736 BFGS: 50 16:02:02 -43.952041 0.000295 BFGS: 51 16:02:02 -43.952041 0.000092 BFGS: 52 16:02:02 -43.952041 0.000022 BFGS: 53 16:02:02 -43.952041 0.000001 BFGS: 54 16:02:02 -43.952041 0.000000 BFGS: 55 16:02:02 -43.952041 0.000000 BFGS: 56 16:02:02 -43.952041 0.000000 Minimization converged after 56 steps. Maximum force component: 7.575965315156918e-10 eV/Angstrom Maximum stress component: 1.3103635381342667e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.44724082e-35 6.39144012e-01 9.71745715e-01] [2.24253836e-35 3.60855988e-01 4.71745715e-01] [0.00000000e+00 6.39144012e-01 5.28254285e-01] [5.97745765e-36 3.60855988e-01 2.82542855e-02] [5.00000000e-01 1.39144012e-01 9.71745715e-01] [5.00000000e-01 8.60855988e-01 4.71745715e-01] [5.00000000e-01 1.39144012e-01 5.28254285e-01] [5.00000000e-01 8.60855988e-01 2.82542855e-02] [0.00000000e+00 8.27358159e-01 2.50000000e-01] [4.78867034e-36 1.72641841e-01 7.50000000e-01] [5.00000000e-01 3.27358159e-01 2.50000000e-01] [5.00000000e-01 6.72641841e-01 7.50000000e-01] [0.00000000e+00 9.49388547e-02 2.50000000e-01] [5.08033965e-37 9.05061145e-01 7.50000000e-01] [5.00000000e-01 5.94938855e-01 2.50000000e-01] [5.00000000e-01 4.05061145e-01 7.50000000e-01]] cellpar = Cell([[4.213747661650084, -6.863053902663541e-38, 0.0], [-6.374154686143385e-37, 9.912915909503713, 0.0], [0.0, 0.0, 7.10104383218208]]) forces = [[-4.08361010e-47 6.35072187e-10 3.64609422e-10] [ 2.59692250e-32 -6.35072187e-10 3.64609422e-10] [-4.08361010e-47 6.35072187e-10 -3.64609422e-10] [ 4.08361010e-47 -6.35072187e-10 -3.64609422e-10] [-4.08361010e-47 6.35072187e-10 3.64609422e-10] [ 1.29846125e-32 -6.35072187e-10 3.64609422e-10] [-4.08361010e-47 6.35072187e-10 -3.64609422e-10] [ 1.29846125e-32 -6.35072187e-10 -3.64609422e-10] [ 4.87146015e-47 -7.57596532e-10 0.00000000e+00] [-4.87146015e-47 7.57596532e-10 9.84680133e-32] [ 4.87146015e-47 -7.57596532e-10 0.00000000e+00] [-4.87146015e-47 7.57596532e-10 4.37635614e-32] [ 3.22692008e-47 -5.01842031e-10 0.00000000e+00] [-3.22692008e-47 5.01842031e-10 0.00000000e+00] [ 3.22692008e-47 -5.01842031e-10 0.00000000e+00] [-3.22692008e-47 5.01842031e-10 0.00000000e+00]] stress = [ 5.08401492e-11 -1.31036354e-10 5.59816239e-11 0.00000000e+00 0.00000000e+00 4.99005325e-47] energy per atom = -2.7470025333421084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0