element(s): ['Al', 'Cu'] AFLOW prototype label: AB3_oP12_47_al_ejoz Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.19', '1.1569541', '0.35947149', '0.66369082', '0.68034657', '0.74517024', '0.16606445', '0.75480173'] model name: EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.68034657 0.5 0.5 ] [0. 0.5 0. ] [0.66369082 0. 0.5 ] [0.5 0.74517024 0. ] [0.16606445 0.75480173 0.5 ]] spacegroup = 47 cell = [[7.19, 0, 0], [0, 8.3185, 0], [0, 0, 2.5846]] ========================================= Step Time Energy fmax BFGS: 0 12:36:54 -42.725545 0.600841 BFGS: 1 12:36:54 -42.745745 0.506302 BFGS: 2 12:36:54 -42.824274 0.336232 BFGS: 3 12:36:54 -42.838097 0.314126 BFGS: 4 12:36:54 -42.850571 0.364741 BFGS: 5 12:36:54 -42.876863 0.264047 BFGS: 6 12:36:54 -42.885027 0.190375 BFGS: 7 12:36:54 -42.887907 0.181411 BFGS: 8 12:36:54 -42.890176 0.171457 BFGS: 9 12:36:54 -42.894432 0.146259 BFGS: 10 12:36:54 -42.898888 0.159370 BFGS: 11 12:36:54 -42.902473 0.151077 BFGS: 12 12:36:55 -42.904917 0.111891 BFGS: 13 12:36:55 -42.906929 0.095262 BFGS: 14 12:36:55 -42.908639 0.082720 BFGS: 15 12:36:55 -42.909553 0.036462 BFGS: 16 12:36:55 -42.909772 0.019740 BFGS: 17 12:36:55 -42.909821 0.016633 BFGS: 18 12:36:55 -42.909857 0.011045 BFGS: 19 12:36:55 -42.909884 0.008434 BFGS: 20 12:36:55 -42.909896 0.007233 BFGS: 21 12:36:55 -42.909900 0.006665 BFGS: 22 12:36:55 -42.909904 0.006422 BFGS: 23 12:36:55 -42.909908 0.005835 BFGS: 24 12:36:55 -42.909911 0.005133 BFGS: 25 12:36:55 -42.909913 0.004528 BFGS: 26 12:36:55 -42.909916 0.004869 BFGS: 27 12:36:55 -42.909920 0.006218 BFGS: 28 12:36:56 -42.909926 0.005787 BFGS: 29 12:36:56 -42.909931 0.004256 BFGS: 30 12:36:56 -42.909933 0.004319 BFGS: 31 12:36:56 -42.909934 0.004172 BFGS: 32 12:36:56 -42.909935 0.003843 BFGS: 33 12:36:56 -42.909937 0.003022 BFGS: 34 12:36:56 -42.909940 0.003145 BFGS: 35 12:36:56 -42.909942 0.002065 BFGS: 36 12:36:56 -42.909943 0.000654 BFGS: 37 12:36:56 -42.909943 0.000065 BFGS: 38 12:36:56 -42.909943 0.000006 BFGS: 39 12:36:56 -42.909943 0.000000 BFGS: 40 12:36:56 -42.909943 0.000000 BFGS: 41 12:36:56 -42.909943 0.000000 Minimization converged after 41 steps. Maximum force component: 1.152891126200695e-09 eV/Angstrom Maximum stress component: 2.4975393139607867e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.70996216e-01 5.00000000e-01 5.00000000e-01] [3.29003784e-01 5.00000000e-01 5.00000000e-01] [6.99638052e-69 5.00000000e-01 0.00000000e+00] [6.63747188e-01 0.00000000e+00 5.00000000e-01] [3.36252812e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.61385230e-01 1.52464517e-34] [5.00000000e-01 2.38614770e-01 2.28696776e-34] [1.66063203e-01 7.52645740e-01 5.00000000e-01] [8.33936797e-01 2.47354260e-01 5.00000000e-01] [8.33936797e-01 7.52645740e-01 5.00000000e-01] [1.66063203e-01 2.47354260e-01 5.00000000e-01]] cellpar = Cell([[7.289709937599413, 7.506566868019744e-54, 1.7953750874762884e-36], [6.625013593254835e-53, 8.412333806923487, -4.2514479797288e-18], [2.9924748406719528e-36, -1.3176565871779721e-18, 2.5263975868468465]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.85276757e-10 4.06034284e-51 -7.78506362e-33] [ 9.85276757e-10 1.01458713e-63 2.42662789e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.15289113e-09 1.18718775e-63 2.83944358e-46] [-1.15289113e-09 -1.18718775e-63 -2.83944358e-46] [-3.93057679e-63 -4.99098206e-10 2.52235599e-28] [ 3.93057679e-63 4.99098206e-10 -2.52235599e-28] [ 4.21167193e-10 4.79329151e-11 -2.42244661e-29] [-4.21167193e-10 -4.79329151e-11 2.42322511e-29] [-4.21167193e-10 4.79329151e-11 -2.42244661e-29] [ 4.21167193e-10 -4.79329151e-11 2.42166810e-29]] stress = [-2.49753931e-011 -1.89506987e-011 -1.93699632e-011 -1.04416624e-100 2.68271727e-047 -2.06024676e-066] energy per atom = -3.5758286127351906 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0