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 16:06:41 -41.345366 5.4283 BFGS: 1 16:06:41 -42.489544 2.2950 BFGS: 2 16:06:41 -42.801599 1.1467 BFGS: 3 16:06:41 -43.014644 0.8125 BFGS: 4 16:06:41 -43.073459 0.8047 BFGS: 5 16:06:41 -43.154203 0.8559 BFGS: 6 16:06:41 -43.234319 0.8763 BFGS: 7 16:06:41 -43.315691 0.8753 BFGS: 8 16:06:41 -43.410240 0.8526 BFGS: 9 16:06:41 -43.461806 0.8001 BFGS: 10 16:06:41 -43.572472 0.7716 BFGS: 11 16:06:42 -43.647129 0.6809 BFGS: 12 16:06:42 -43.707650 0.5955 BFGS: 13 16:06:42 -43.756289 0.5188 BFGS: 14 16:06:42 -43.794552 0.4499 BFGS: 15 16:06:42 -43.823681 0.3880 BFGS: 16 16:06:42 -43.844902 0.3317 BFGS: 17 16:06:42 -43.859679 0.2807 BFGS: 18 16:06:42 -43.870165 0.2353 BFGS: 19 16:06:42 -43.881162 0.1971 BFGS: 20 16:06:42 -43.896775 0.1629 BFGS: 21 16:06:42 -43.916199 0.1056 BFGS: 22 16:06:42 -43.931591 0.1320 BFGS: 23 16:06:42 -43.934927 0.1143 BFGS: 24 16:06:42 -43.936853 0.0964 BFGS: 25 16:06:42 -43.939056 0.1000 BFGS: 26 16:06:42 -43.942069 0.0882 BFGS: 27 16:06:42 -43.943904 0.0625 BFGS: 28 16:06:42 -43.944554 0.0631 BFGS: 29 16:06:42 -43.944804 0.0650 BFGS: 30 16:06:42 -43.945085 0.0665 BFGS: 31 16:06:42 -43.945763 0.0681 BFGS: 32 16:06:42 -43.947029 0.0676 BFGS: 33 16:06:42 -43.948792 0.0603 BFGS: 34 16:06:42 -43.950305 0.0447 BFGS: 35 16:06:43 -43.951138 0.0285 BFGS: 36 16:06:43 -43.951363 0.0194 BFGS: 37 16:06:43 -43.951467 0.0148 BFGS: 38 16:06:43 -43.951646 0.0123 BFGS: 39 16:06:43 -43.951778 0.0090 BFGS: 40 16:06:43 -43.951816 0.0087 BFGS: 41 16:06:43 -43.951822 0.0078 BFGS: 42 16:06:43 -43.951824 0.0073 BFGS: 43 16:06:43 -43.951830 0.0065 BFGS: 44 16:06:43 -43.951842 0.0052 BFGS: 45 16:06:43 -43.951870 0.0078 BFGS: 46 16:06:43 -43.951922 0.0110 BFGS: 47 16:06:43 -43.951988 0.0111 BFGS: 48 16:06:43 -43.952029 0.0065 BFGS: 49 16:06:43 -43.952040 0.0017 BFGS: 50 16:06:43 -43.952041 0.0003 BFGS: 51 16:06:43 -43.952041 0.0001 BFGS: 52 16:06:43 -43.952041 0.0000 BFGS: 53 16:06:43 -43.952041 0.0000 BFGS: 54 16:06:43 -43.952041 0.0000 BFGS: 55 16:06:43 -43.952041 0.0000 BFGS: 56 16:06:43 -43.952041 0.0000 Minimization converged after 56 steps. Maximum force component: 7.575316415819878e-10 eV/Angstrom Maximum stress component: 1.3102886411666532e-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] [0.00000000e+00 6.39144012e-01 5.28254285e-01] [2.92345439e-35 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] [5.85451288e-38 8.27358159e-01 2.50000000e-01] [1.71787479e-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] [6.44448420e-38 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, 1.1518041733675593e-36, 0.0], [1.70819131424846e-36, 9.91291590950392, 0.0], [0.0, 0.0, 7.101043832182031]]) forces = [[ 2.59692250e-32 6.35057008e-10 3.64580321e-10] [ 2.59692250e-32 -6.35057008e-10 3.64580321e-10] [ 1.09432873e-46 6.35057008e-10 -3.64580321e-10] [-1.09432873e-46 -6.35057008e-10 -3.64580321e-10] [ 1.29846125e-32 6.35057008e-10 3.64580321e-10] [ 1.29846125e-32 -6.35057008e-10 3.64580321e-10] [ 1.09432873e-46 6.35057008e-10 -3.64580321e-10] [-1.09432873e-46 -6.35057008e-10 -3.64580321e-10] [-7.79076749e-32 -7.57531642e-10 4.37635614e-32] [ 5.19384499e-32 7.57531642e-10 -3.82931163e-32] [ 5.19384499e-32 -7.57531642e-10 4.37635614e-32] [-5.19384499e-32 7.57531642e-10 -4.37635614e-32] [-8.64738013e-47 -5.01821730e-10 1.09408904e-31] [ 8.64738013e-47 5.01821730e-10 0.00000000e+00] [-8.64738013e-47 -5.01821730e-10 4.37635614e-32] [ 8.64738013e-47 5.01821730e-10 0.00000000e+00]] stress = [ 5.08348558e-11 -1.31028864e-10 5.59770429e-11 0.00000000e+00 0.00000000e+00 -5.90174592e-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