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 18:13:32 -179.557522 1.9060 BFGS: 1 18:13:32 -180.265186 1.0200 BFGS: 2 18:13:32 -180.684701 0.6254 BFGS: 3 18:13:32 -180.835094 0.5900 BFGS: 4 18:13:32 -181.151824 0.5570 BFGS: 5 18:13:32 -181.364403 0.6691 BFGS: 6 18:13:33 -181.707921 1.4109 BFGS: 7 18:13:33 -182.306085 0.7056 BFGS: 8 18:13:33 -182.514040 0.6406 BFGS: 9 18:13:33 -182.607766 0.4176 BFGS: 10 18:13:33 -182.734435 0.3056 BFGS: 11 18:13:33 -182.788817 0.3003 BFGS: 12 18:13:33 -182.837080 0.2879 BFGS: 13 18:13:33 -182.890809 0.3895 BFGS: 14 18:13:33 -182.947066 0.3797 BFGS: 15 18:13:33 -182.996710 0.3795 BFGS: 16 18:13:33 -183.059290 0.3020 BFGS: 17 18:13:33 -183.084799 0.2905 BFGS: 18 18:13:34 -183.157807 0.2297 BFGS: 19 18:13:34 -183.176973 0.2147 BFGS: 20 18:13:34 -183.223217 0.2201 BFGS: 21 18:13:34 -183.253706 0.2030 BFGS: 22 18:13:34 -183.272486 0.1641 BFGS: 23 18:13:35 -183.291373 0.1094 BFGS: 24 18:13:35 -183.304535 0.1370 BFGS: 25 18:13:35 -183.311901 0.1364 BFGS: 26 18:13:35 -183.316922 0.0919 BFGS: 27 18:13:36 -183.322009 0.1066 BFGS: 28 18:13:36 -183.327516 0.0789 BFGS: 29 18:13:36 -183.332170 0.0998 BFGS: 30 18:13:36 -183.336390 0.1209 BFGS: 31 18:13:37 -183.340310 0.1214 BFGS: 32 18:13:37 -183.344124 0.0982 BFGS: 33 18:13:37 -183.347796 0.0520 BFGS: 34 18:13:37 -183.349575 0.0243 BFGS: 35 18:13:38 -183.349863 0.0084 BFGS: 36 18:13:38 -183.349895 0.0037 BFGS: 37 18:13:38 -183.349901 0.0025 BFGS: 38 18:13:39 -183.349907 0.0025 BFGS: 39 18:13:39 -183.349911 0.0016 BFGS: 40 18:13:39 -183.349912 0.0013 BFGS: 41 18:13:40 -183.349913 0.0015 BFGS: 42 18:13:40 -183.349914 0.0013 BFGS: 43 18:13:40 -183.349914 0.0007 BFGS: 44 18:13:40 -183.349915 0.0004 BFGS: 45 18:13:41 -183.349915 0.0001 BFGS: 46 18:13:41 -183.349915 0.0001 BFGS: 47 18:13:41 -183.349915 0.0000 BFGS: 48 18:13:41 -183.349915 0.0000 BFGS: 49 18:13:42 -183.349915 0.0000 BFGS: 50 18:13:42 -183.349915 0.0000 BFGS: 51 18:13:42 -183.349915 0.0000 BFGS: 52 18:13:42 -183.349915 0.0000 BFGS: 53 18:13:42 -183.349915 0.0000 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