element(s): ['Ca', 'Zn'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2776', '2.6513699', '1.0319104', '0.14580453', '0.43576152'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn'] representative atom coordinates = [[0. 0.14580453 0.25 ] [0. 0.43576152 0.25 ]] spacegroup = 63 cell = [[4.2776, 0, 0], [0, 11.3415, 0], [0, 0, 4.4141]] ========================================= Step Time Energy fmax BFGS: 0 12:01:33 -7.439924 1.262919 BFGS: 1 12:01:33 -7.507075 1.264528 BFGS: 2 12:01:33 -7.692581 1.265755 BFGS: 3 12:01:33 -7.876625 1.261647 BFGS: 4 12:01:33 -8.058225 1.251995 BFGS: 5 12:01:33 -8.236376 1.235290 BFGS: 6 12:01:33 -8.410080 1.210689 BFGS: 7 12:01:33 -8.578107 1.177312 BFGS: 8 12:01:33 -8.739022 1.133336 BFGS: 9 12:01:33 -8.891513 1.079624 BFGS: 10 12:01:33 -9.034318 1.013117 BFGS: 11 12:01:33 -9.166347 0.935167 BFGS: 12 12:01:33 -9.286485 0.841410 BFGS: 13 12:01:33 -9.394002 0.733061 BFGS: 14 12:01:33 -9.488313 0.609194 BFGS: 15 12:01:33 -9.569083 0.469722 BFGS: 16 12:01:33 -9.636240 0.475841 BFGS: 17 12:01:33 -9.690158 0.488382 BFGS: 18 12:01:33 -9.731669 0.455843 BFGS: 19 12:01:33 -9.762009 0.327606 BFGS: 20 12:01:33 -9.781199 0.224815 BFGS: 21 12:01:33 -9.800923 0.094994 BFGS: 22 12:01:33 -9.801751 0.050185 BFGS: 23 12:01:33 -9.801821 0.042498 BFGS: 24 12:01:33 -9.802011 0.038773 BFGS: 25 12:01:33 -9.802315 0.039371 BFGS: 26 12:01:33 -9.802669 0.032923 BFGS: 27 12:01:33 -9.802850 0.020772 BFGS: 28 12:01:33 -9.802891 0.011860 BFGS: 29 12:01:33 -9.802902 0.008594 BFGS: 30 12:01:33 -9.802915 0.008731 BFGS: 31 12:01:33 -9.802933 0.008001 BFGS: 32 12:01:33 -9.802947 0.007038 BFGS: 33 12:01:33 -9.802952 0.005751 BFGS: 34 12:01:33 -9.802954 0.005410 BFGS: 35 12:01:33 -9.802958 0.006571 BFGS: 36 12:01:33 -9.802966 0.008309 BFGS: 37 12:01:33 -9.802986 0.010574 BFGS: 38 12:01:33 -9.803029 0.012818 BFGS: 39 12:01:33 -9.803099 0.013030 BFGS: 40 12:01:33 -9.803160 0.009348 BFGS: 41 12:01:33 -9.803182 0.003236 BFGS: 42 12:01:33 -9.803186 0.000212 BFGS: 43 12:01:33 -9.803186 0.000021 BFGS: 44 12:01:33 -9.803186 0.000002 BFGS: 45 12:01:33 -9.803186 0.000000 BFGS: 46 12:01:33 -9.803186 0.000000 BFGS: 47 12:01:34 -9.803186 0.000000 Minimization converged after 47 steps. Maximum force component: 2.3804344622588456e-09 eV/Angstrom Maximum stress component: 1.2873337360111045e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 1.49371073e-01 2.50000000e-01] [7.41174335e-35 8.50628927e-01 7.50000000e-01] [5.00000000e-01 6.49371073e-01 2.50000000e-01] [5.00000000e-01 3.50628927e-01 7.50000000e-01] [2.47447875e-37 4.34322633e-01 2.50000000e-01] [0.00000000e+00 5.65677367e-01 7.50000000e-01] [5.00000000e-01 9.34322633e-01 2.50000000e-01] [5.00000000e-01 6.56773675e-02 7.50000000e-01]] cellpar = Cell([[3.8069611909979475, 2.052798745174477e-36, 0.0], [9.543735186926494e-36, 10.190828700608675, 0.0], [0.0, 0.0, 3.935487920861096]]) forces = [[ 1.22194996e-46 1.30480178e-10 0.00000000e+00] [-1.22194996e-46 -1.30480178e-10 1.51589481e-33] [ 1.22194996e-46 1.30480178e-10 0.00000000e+00] [-1.22194996e-46 -1.30480178e-10 1.13692110e-33] [-4.69244196e-32 2.38043446e-09 0.00000000e+00] [ 2.34622098e-32 -2.38043446e-09 2.46332906e-33] [-4.69244196e-32 2.38043446e-09 0.00000000e+00] [-2.22928251e-45 -2.38043446e-09 2.41595735e-33]] stress = [9.91175085e-11 1.27953597e-10 1.28733374e-10 0.00000000e+00 0.00000000e+00 7.65840666e-46] energy per atom = -1.2253982220148276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0