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 15:37:55 -7.439924 1.262919 BFGS: 1 15:37:55 -7.507075 1.264528 BFGS: 2 15:37:56 -7.692581 1.265755 BFGS: 3 15:37:56 -7.876625 1.261647 BFGS: 4 15:37:56 -8.058225 1.251995 BFGS: 5 15:37:56 -8.236376 1.235290 BFGS: 6 15:37:56 -8.410080 1.210689 BFGS: 7 15:37:56 -8.578107 1.177312 BFGS: 8 15:37:56 -8.739022 1.133336 BFGS: 9 15:37:56 -8.891513 1.079624 BFGS: 10 15:37:56 -9.034318 1.013117 BFGS: 11 15:37:56 -9.166347 0.935167 BFGS: 12 15:37:56 -9.286485 0.841410 BFGS: 13 15:37:56 -9.394002 0.733061 BFGS: 14 15:37:56 -9.488313 0.609194 BFGS: 15 15:37:56 -9.569083 0.469722 BFGS: 16 15:37:56 -9.636240 0.475841 BFGS: 17 15:37:56 -9.690158 0.488382 BFGS: 18 15:37:56 -9.731669 0.455843 BFGS: 19 15:37:56 -9.762009 0.327606 BFGS: 20 15:37:56 -9.781199 0.224815 BFGS: 21 15:37:56 -9.800923 0.094994 BFGS: 22 15:37:56 -9.801751 0.050185 BFGS: 23 15:37:56 -9.801821 0.042498 BFGS: 24 15:37:56 -9.802011 0.038773 BFGS: 25 15:37:56 -9.802315 0.039371 BFGS: 26 15:37:56 -9.802669 0.032923 BFGS: 27 15:37:56 -9.802850 0.020772 BFGS: 28 15:37:56 -9.802891 0.011860 BFGS: 29 15:37:56 -9.802902 0.008594 BFGS: 30 15:37:56 -9.802915 0.008731 BFGS: 31 15:37:56 -9.802933 0.008001 BFGS: 32 15:37:56 -9.802947 0.007038 BFGS: 33 15:37:57 -9.802952 0.005751 BFGS: 34 15:37:57 -9.802954 0.005410 BFGS: 35 15:37:57 -9.802958 0.006571 BFGS: 36 15:37:57 -9.802966 0.008309 BFGS: 37 15:37:57 -9.802986 0.010574 BFGS: 38 15:37:57 -9.803029 0.012818 BFGS: 39 15:37:57 -9.803099 0.013030 BFGS: 40 15:37:57 -9.803160 0.009348 BFGS: 41 15:37:57 -9.803182 0.003236 BFGS: 42 15:37:57 -9.803186 0.000212 BFGS: 43 15:37:57 -9.803186 0.000021 BFGS: 44 15:37:57 -9.803186 0.000002 BFGS: 45 15:37:57 -9.803186 0.000000 BFGS: 46 15:37:57 -9.803186 0.000000 BFGS: 47 15:37:57 -9.803186 0.000000 Minimization converged after 47 steps. Maximum force component: 2.380433027692718e-09 eV/Angstrom Maximum stress component: 1.287333801270817e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0. 0.14937107 0.25 ] [0. 0.85062893 0.75 ] [0.5 0.64937107 0.25 ] [0.5 0.35062893 0.75 ] [0. 0.43432263 0.25 ] [0. 0.56567737 0.75 ] [0.5 0.93432263 0.25 ] [0.5 0.06567737 0.75 ]] cellpar = Cell([[3.8069611909979475, -2.311363207242885e-36, 0.0], [-2.6361989123165826e-36, 10.190828700608675, 0.0], [0.0, 0.0, 3.935487920861096]]) forces = [[-3.37542451e-47 1.30484740e-10 4.85086338e-32] [ 3.37542451e-47 -1.30484740e-10 -4.85086338e-32] [-3.37542451e-47 1.30484740e-10 0.00000000e+00] [ 3.37542451e-47 -1.30484740e-10 0.00000000e+00] [-6.15778671e-46 2.38043303e-09 -9.70172676e-32] [ 6.15778671e-46 -2.38043303e-09 9.70172676e-32] [-6.15778671e-46 2.38043303e-09 9.70172676e-32] [ 6.15778671e-46 -2.38043303e-09 -9.70172676e-32]] stress = [9.91174472e-11 1.27953554e-10 1.28733380e-10 0.00000000e+00 0.00000000e+00 7.94277970e-35] energy per atom = -1.2253982220148274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0