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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 17:01:42 -41.345366 5.428337 BFGS: 1 17:01:42 -42.489544 2.294957 BFGS: 2 17:01:43 -42.801599 1.146656 BFGS: 3 17:01:43 -43.014644 0.812480 BFGS: 4 17:01:43 -43.073459 0.804722 BFGS: 5 17:01:44 -43.154203 0.855878 BFGS: 6 17:01:44 -43.234319 0.876348 BFGS: 7 17:01:44 -43.315691 0.875285 BFGS: 8 17:01:45 -43.410240 0.852607 BFGS: 9 17:01:45 -43.461806 0.800094 BFGS: 10 17:01:45 -43.572472 0.771603 BFGS: 11 17:01:45 -43.647129 0.680950 BFGS: 12 17:01:45 -43.707650 0.595474 BFGS: 13 17:01:45 -43.756289 0.518765 BFGS: 14 17:01:46 -43.794552 0.449874 BFGS: 15 17:01:46 -43.823681 0.387995 BFGS: 16 17:01:46 -43.844902 0.331723 BFGS: 17 17:01:46 -43.859679 0.280657 BFGS: 18 17:01:46 -43.870165 0.235258 BFGS: 19 17:01:46 -43.881162 0.197074 BFGS: 20 17:01:46 -43.896775 0.162895 BFGS: 21 17:01:46 -43.916199 0.105561 BFGS: 22 17:01:46 -43.931591 0.131971 BFGS: 23 17:01:46 -43.934927 0.114287 BFGS: 24 17:01:46 -43.936853 0.096359 BFGS: 25 17:01:46 -43.939056 0.099996 BFGS: 26 17:01:47 -43.942069 0.088226 BFGS: 27 17:01:47 -43.943904 0.062538 BFGS: 28 17:01:47 -43.944554 0.063110 BFGS: 29 17:01:47 -43.944804 0.064999 BFGS: 30 17:01:47 -43.945085 0.066490 BFGS: 31 17:01:47 -43.945763 0.068096 BFGS: 32 17:01:47 -43.947029 0.067576 BFGS: 33 17:01:47 -43.948792 0.060342 BFGS: 34 17:01:47 -43.950305 0.044724 BFGS: 35 17:01:47 -43.951138 0.028489 BFGS: 36 17:01:47 -43.951363 0.019368 BFGS: 37 17:01:47 -43.951467 0.014812 BFGS: 38 17:01:47 -43.951646 0.012251 BFGS: 39 17:01:47 -43.951778 0.009037 BFGS: 40 17:01:48 -43.951816 0.008695 BFGS: 41 17:01:48 -43.951822 0.007758 BFGS: 42 17:01:48 -43.951824 0.007326 BFGS: 43 17:01:48 -43.951830 0.006501 BFGS: 44 17:01:49 -43.951842 0.005233 BFGS: 45 17:01:49 -43.951870 0.007779 BFGS: 46 17:01:49 -43.951922 0.011029 BFGS: 47 17:01:50 -43.951988 0.011146 BFGS: 48 17:01:50 -43.952029 0.006465 BFGS: 49 17:01:51 -43.952040 0.001736 BFGS: 50 17:01:51 -43.952041 0.000295 BFGS: 51 17:01:51 -43.952041 0.000092 BFGS: 52 17:01:52 -43.952041 0.000022 BFGS: 53 17:01:52 -43.952041 0.000001 BFGS: 54 17:01:52 -43.952041 0.000000 BFGS: 55 17:01:52 -43.952041 0.000000 BFGS: 56 17:01:53 -43.952041 0.000000 Minimization converged after 56 steps. Maximum force component: 7.575340424392786e-10 eV/Angstrom Maximum stress component: 1.3102898742461906e-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 = [[0.00000000e+00 6.39144012e-01 9.71745715e-01] [0.00000000e+00 3.60855988e-01 4.71745715e-01] [1.00537225e-34 6.39144012e-01 5.28254285e-01] [1.19556593e-34 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] [8.03193294e-37 8.27358159e-01 2.50000000e-01] [0.00000000e+00 1.72641841e-01 7.50000000e-01] [5.00000000e-01 3.27358159e-01 2.50000000e-01] [5.00000000e-01 6.72641841e-01 7.50000000e-01] [1.76549147e-36 9.49388547e-02 2.50000000e-01] [0.00000000e+00 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([[4.213747661650002, 2.382306823779339e-36, 0.0], [9.961543860162628e-36, 9.912915909503917, 0.0], [0.0, 0.0, 7.101043832182028]]) forces = [[ 6.38168175e-46 6.35052914e-10 3.64577904e-10] [-6.38168175e-46 -6.35052914e-10 3.64577904e-10] [ 6.38168175e-46 6.35052914e-10 -3.64577904e-10] [-6.38168175e-46 -6.35052914e-10 -3.64577904e-10] [ 6.38168175e-46 6.35052914e-10 3.64577904e-10] [-6.38168175e-46 -6.35052914e-10 3.64577904e-10] [ 6.38168175e-46 6.35052914e-10 -3.64577904e-10] [-6.38168175e-46 -6.35052914e-10 -3.64577904e-10] [-7.61250137e-46 -7.57534042e-10 0.00000000e+00] [ 7.61250137e-46 7.57534042e-10 -4.37635614e-32] [-7.61250137e-46 -7.57534042e-10 0.00000000e+00] [ 7.61250137e-46 7.57534042e-10 4.37635614e-32] [-5.19384499e-32 -5.01818783e-10 -8.75271229e-32] [ 5.19384499e-32 5.01818783e-10 8.75271229e-32] [ 5.19384499e-32 -5.01818783e-10 -8.75271229e-32] [-5.19384499e-32 5.01818783e-10 4.37635614e-32]] stress = [ 5.08346622e-11 -1.31028987e-10 5.59766057e-11 0.00000000e+00 0.00000000e+00 1.47543648e-34] energy per atom = -2.7470025333421026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0