element(s): ['Al', 'Cu'] AFLOW prototype label: A4B9_cP52_215_ei_3efgi Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7121', '0.12027485', '0.8306729', '0.32467611', '0.60540785', '0.35587781', '0.85443377', '0.80973715', '0.53486432', '0.3160954', '0.030944113'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0.12027485 0.12027485 0.12027485] [0.80973715 0.80973715 0.53486432] [0.8306729 0.8306729 0.8306729 ] [0.32467611 0.32467611 0.32467611] [0.60540785 0.60540785 0.60540785] [0.35587781 0. 0. ] [0.85443377 0.5 0.5 ] [0.3160954 0.3160954 0.03094411]] spacegroup = 215 cell = [[8.7121, 0, 0], [0, 8.7121, 0], [0, 0, 8.7121]] ========================================= Step Time Energy fmax BFGS: 0 16:42:17 -179.557522 1.905986 BFGS: 1 16:42:18 -180.265186 1.019968 BFGS: 2 16:42:19 -180.684701 0.625429 BFGS: 3 16:42:19 -180.835094 0.589953 BFGS: 4 16:42:20 -181.151824 0.556972 BFGS: 5 16:42:20 -181.364403 0.669060 BFGS: 6 16:42:21 -181.707921 1.410938 BFGS: 7 16:42:21 -182.306085 0.705624 BFGS: 8 16:42:22 -182.514040 0.640571 BFGS: 9 16:42:22 -182.607766 0.417596 BFGS: 10 16:42:23 -182.734435 0.305586 BFGS: 11 16:42:24 -182.788817 0.300318 BFGS: 12 16:42:24 -182.837080 0.287902 BFGS: 13 16:42:25 -182.890809 0.389540 BFGS: 14 16:42:25 -182.947066 0.379730 BFGS: 15 16:42:26 -182.996710 0.379460 BFGS: 16 16:42:27 -183.059290 0.301987 BFGS: 17 16:42:27 -183.084799 0.290477 BFGS: 18 16:42:28 -183.157807 0.229659 BFGS: 19 16:42:28 -183.176973 0.214704 BFGS: 20 16:42:29 -183.223217 0.220075 BFGS: 21 16:42:29 -183.253706 0.202957 BFGS: 22 16:42:30 -183.272486 0.164060 BFGS: 23 16:42:31 -183.291373 0.109434 BFGS: 24 16:42:31 -183.304535 0.137049 BFGS: 25 16:42:32 -183.311901 0.136391 BFGS: 26 16:42:32 -183.316922 0.091921 BFGS: 27 16:42:33 -183.322009 0.106586 BFGS: 28 16:42:34 -183.327516 0.078877 BFGS: 29 16:42:34 -183.332170 0.099753 BFGS: 30 16:42:35 -183.336390 0.120940 BFGS: 31 16:42:35 -183.340310 0.121372 BFGS: 32 16:42:36 -183.344124 0.098217 BFGS: 33 16:42:37 -183.347796 0.051971 BFGS: 34 16:42:37 -183.349575 0.024296 BFGS: 35 16:42:38 -183.349863 0.008374 BFGS: 36 16:42:38 -183.349895 0.003665 BFGS: 37 16:42:39 -183.349901 0.002490 BFGS: 38 16:42:39 -183.349907 0.002487 BFGS: 39 16:42:39 -183.349911 0.001590 BFGS: 40 16:42:40 -183.349912 0.001282 BFGS: 41 16:42:41 -183.349913 0.001458 BFGS: 42 16:42:41 -183.349914 0.001251 BFGS: 43 16:42:42 -183.349914 0.000690 BFGS: 44 16:42:42 -183.349915 0.000365 BFGS: 45 16:42:43 -183.349915 0.000132 BFGS: 46 16:42:43 -183.349915 0.000074 BFGS: 47 16:42:44 -183.349915 0.000047 BFGS: 48 16:42:44 -183.349915 0.000025 BFGS: 49 16:42:45 -183.349915 0.000010 BFGS: 50 16:42:45 -183.349915 0.000002 BFGS: 51 16:42:46 -183.349915 0.000000 BFGS: 52 16:42:46 -183.349915 0.000000 BFGS: 53 16:42:47 -183.349915 0.000000 Minimization converged after 53 steps. Maximum force component: 6.583446459281402e-09 eV/Angstrom Maximum stress component: 9.29070237589693e-11 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', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.30351019e-01 1.30351019e-01 1.30351019e-01] [8.69648981e-01 8.69648981e-01 1.30351019e-01] [8.69648981e-01 1.30351019e-01 8.69648981e-01] [1.30351019e-01 8.69648981e-01 8.69648981e-01] [8.13119794e-01 8.13119794e-01 5.26189232e-01] [1.86880206e-01 1.86880206e-01 5.26189232e-01] [1.86880206e-01 8.13119794e-01 4.73810768e-01] [8.13119794e-01 1.86880206e-01 4.73810768e-01] [5.26189232e-01 8.13119794e-01 8.13119794e-01] [5.26189232e-01 1.86880206e-01 1.86880206e-01] [4.73810768e-01 1.86880206e-01 8.13119794e-01] [4.73810768e-01 8.13119794e-01 1.86880206e-01] [8.13119794e-01 5.26189232e-01 8.13119794e-01] [1.86880206e-01 5.26189232e-01 1.86880206e-01] [8.13119794e-01 4.73810768e-01 1.86880206e-01] [1.86880206e-01 4.73810768e-01 8.13119794e-01] [8.30189931e-01 8.30189931e-01 8.30189931e-01] [1.69810069e-01 1.69810069e-01 8.30189931e-01] [1.69810069e-01 8.30189931e-01 1.69810069e-01] [8.30189931e-01 1.69810069e-01 1.69810069e-01] [3.04670138e-01 3.04670138e-01 3.04670138e-01] [6.95329862e-01 6.95329862e-01 3.04670138e-01] [6.95329862e-01 3.04670138e-01 6.95329862e-01] [3.04670138e-01 6.95329862e-01 6.95329862e-01] [6.04001567e-01 6.04001567e-01 6.04001567e-01] [3.95998433e-01 3.95998433e-01 6.04001567e-01] [3.95998433e-01 6.04001567e-01 3.95998433e-01] [6.04001567e-01 3.95998433e-01 3.95998433e-01] [3.52766820e-01 4.76322239e-36 1.30739482e-35] [6.47233180e-01 0.00000000e+00 0.00000000e+00] [9.98539760e-36 3.52766820e-01 0.00000000e+00] [0.00000000e+00 6.47233180e-01 0.00000000e+00] [5.27361669e-36 4.34555399e-35 3.52766820e-01] [0.00000000e+00 0.00000000e+00 6.47233180e-01] [8.41740262e-01 5.00000000e-01 5.00000000e-01] [1.58259738e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.41740262e-01 5.00000000e-01] [5.00000000e-01 1.58259738e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.41740262e-01] [5.00000000e-01 5.00000000e-01 1.58259738e-01] [3.27733453e-01 3.27733453e-01 1.63752807e-02] [6.72266547e-01 6.72266547e-01 1.63752807e-02] [6.72266547e-01 3.27733453e-01 9.83624719e-01] [3.27733453e-01 6.72266547e-01 9.83624719e-01] [1.63752807e-02 3.27733453e-01 3.27733453e-01] [1.63752807e-02 6.72266547e-01 6.72266547e-01] [9.83624719e-01 6.72266547e-01 3.27733453e-01] [9.83624719e-01 3.27733453e-01 6.72266547e-01] [3.27733453e-01 1.63752807e-02 3.27733453e-01] [6.72266547e-01 1.63752807e-02 6.72266547e-01] [3.27733453e-01 9.83624719e-01 6.72266547e-01] [6.72266547e-01 9.83624719e-01 3.27733453e-01]] cellpar = Cell([[8.863909870896261, 4.56125868925844e-32, 8.750829814761672e-33], [6.915114708910712e-32, 8.863909870896261, 9.479967065617844e-18], [1.9996152616280264e-32, 9.479967065617861e-18, 8.863909870896261]]) forces = [[-5.08702750e-09 -5.08702750e-09 -5.08702750e-09] [ 5.08702750e-09 5.08702750e-09 -5.08702750e-09] [ 5.08702750e-09 -5.08702750e-09 5.08702750e-09] [-5.08702750e-09 5.08702750e-09 5.08702750e-09] [ 4.57255220e-09 4.57255220e-09 -6.16081110e-10] [-4.57255220e-09 -4.57255220e-09 -6.16081110e-10] [-4.57255220e-09 4.57255220e-09 6.16081110e-10] [ 4.57255220e-09 -4.57255220e-09 6.16081110e-10] [-6.16081110e-10 4.57255220e-09 4.57255220e-09] [-6.16081110e-10 -4.57255220e-09 -4.57255220e-09] [ 6.16081110e-10 -4.57255220e-09 4.57255220e-09] [ 6.16081110e-10 4.57255220e-09 -4.57255220e-09] [ 4.57255220e-09 -6.16081110e-10 4.57255220e-09] [-4.57255220e-09 -6.16081110e-10 -4.57255220e-09] [ 4.57255220e-09 6.16081110e-10 -4.57255220e-09] [-4.57255220e-09 6.16081110e-10 4.57255220e-09] [-9.55468991e-10 -9.55468991e-10 -9.55468991e-10] [ 9.55468991e-10 9.55468991e-10 -9.55468991e-10] [ 9.55468991e-10 -9.55468991e-10 9.55468991e-10] [-9.55468991e-10 9.55468991e-10 9.55468991e-10] [ 2.43534787e-09 2.43534787e-09 2.43534787e-09] [-2.43534787e-09 -2.43534787e-09 2.43534787e-09] [-2.43534787e-09 2.43534787e-09 -2.43534787e-09] [ 2.43534787e-09 -2.43534787e-09 -2.43534787e-09] [-1.97057776e-09 -1.97057776e-09 -1.97057776e-09] [ 1.97057776e-09 1.97057776e-09 -1.97057776e-09] [ 1.97057776e-09 -1.97057776e-09 1.97057776e-09] [-1.97057776e-09 1.97057776e-09 1.97057776e-09] [-6.58344646e-09 1.73557906e-32 -3.64187082e-32] [ 6.58344646e-09 3.38776035e-41 6.49945909e-42] [-5.13602779e-41 -6.58344646e-09 -7.04102568e-27] [ 5.13602779e-41 6.58344646e-09 7.04100747e-27] [ 1.36570155e-32 -7.04100747e-27 -6.58344646e-09] [ 1.48516402e-41 7.04105299e-27 6.58344646e-09] [-5.41411669e-09 -2.91349665e-31 -5.34504718e-42] [ 5.41411669e-09 2.78603767e-41 5.34504687e-42] [-4.22378369e-41 -5.41411669e-09 -5.79069859e-27] [ 6.82850778e-32 5.41411669e-09 5.79026156e-27] [-4.73443206e-31 -5.79033440e-27 -5.41411669e-09] [ 1.22137415e-41 5.79040724e-27 5.41411669e-09] [ 7.37483405e-10 7.37483405e-10 3.47659858e-09] [-7.37483405e-10 -7.37483405e-10 3.47659858e-09] [-7.37483405e-10 7.37483405e-10 -3.47659858e-09] [ 7.37483405e-10 -7.37483405e-10 -3.47659858e-09] [ 3.47659858e-09 7.37483405e-10 7.37483405e-10] [ 3.47659858e-09 -7.37483405e-10 -7.37483405e-10] [-3.47659858e-09 -7.37483405e-10 7.37483405e-10] [-3.47659858e-09 7.37483405e-10 -7.37483405e-10] [ 7.37483405e-10 3.47659858e-09 7.37483405e-10] [-7.37483405e-10 3.47659858e-09 -7.37483405e-10] [ 7.37483405e-10 -3.47659858e-09 -7.37483405e-10] [-7.37483405e-10 -3.47659858e-09 7.37483405e-10]] stress = [-9.29070238e-11 -9.29070238e-11 -9.29070238e-11 -1.71496518e-28 4.18348801e-34 2.35305096e-50] energy per atom = -3.525959896196556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0