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_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 ==== 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 09:10:29 -42.152990 0.7698 BFGS: 1 09:10:29 -42.172345 0.7547 BFGS: 2 09:10:29 -42.245503 0.6746 BFGS: 3 09:10:29 -42.298660 0.5751 BFGS: 4 09:10:29 -42.335045 0.4608 BFGS: 5 09:10:29 -42.361238 0.4061 BFGS: 6 09:10:29 -42.382625 0.4216 BFGS: 7 09:10:29 -42.404578 0.4136 BFGS: 8 09:10:29 -42.429642 0.3169 BFGS: 9 09:10:29 -42.442990 0.2075 BFGS: 10 09:10:29 -42.448083 0.1842 BFGS: 11 09:10:29 -42.451581 0.1296 BFGS: 12 09:10:29 -42.453779 0.0703 BFGS: 13 09:10:29 -42.454842 0.0631 BFGS: 14 09:10:29 -42.455163 0.0608 BFGS: 15 09:10:29 -42.455407 0.0416 BFGS: 16 09:10:29 -42.455588 0.0393 BFGS: 17 09:10:29 -42.455685 0.0320 BFGS: 18 09:10:29 -42.455745 0.0249 BFGS: 19 09:10:29 -42.455821 0.0239 BFGS: 20 09:10:29 -42.455914 0.0184 BFGS: 21 09:10:29 -42.455981 0.0179 BFGS: 22 09:10:29 -42.456015 0.0175 BFGS: 23 09:10:29 -42.456039 0.0182 BFGS: 24 09:10:29 -42.456077 0.0159 BFGS: 25 09:10:29 -42.456128 0.0102 BFGS: 26 09:10:29 -42.456172 0.0124 BFGS: 27 09:10:29 -42.456194 0.0137 BFGS: 28 09:10:29 -42.456205 0.0156 BFGS: 29 09:10:29 -42.456224 0.0175 BFGS: 30 09:10:29 -42.456263 0.0194 BFGS: 31 09:10:29 -42.456336 0.0198 BFGS: 32 09:10:29 -42.456455 0.0260 BFGS: 33 09:10:29 -42.456573 0.0275 BFGS: 34 09:10:29 -42.456668 0.0228 BFGS: 35 09:10:29 -42.456705 0.0118 BFGS: 36 09:10:29 -42.456714 0.0037 BFGS: 37 09:10:29 -42.456717 0.0008 BFGS: 38 09:10:29 -42.456717 0.0002 BFGS: 39 09:10:29 -42.456717 0.0000 BFGS: 40 09:10:29 -42.456717 0.0000 BFGS: 41 09:10:29 -42.456717 0.0000 BFGS: 42 09:10:29 -42.456717 0.0000 BFGS: 43 09:10:29 -42.456717 0.0000 Minimization converged after 43 steps. Maximum force component: 4.766536039892807e-09 eV/Angstrom Maximum stress component: 5.707480684996079e-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] [6.76530538e-01 5.00000000e-01 5.00000000e-01] [3.23469462e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 6.16017039e-33] [6.61635479e-01 0.00000000e+00 5.00000000e-01] [3.38364521e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.53155071e-01 4.18891586e-32] [5.00000000e-01 2.46844929e-01 1.29363578e-32] [1.66018923e-01 7.53965584e-01 5.00000000e-01] [8.33981077e-01 2.46034416e-01 5.00000000e-01] [8.33981077e-01 7.53965584e-01 5.00000000e-01] [1.66018923e-01 2.46034416e-01 5.00000000e-01]] cellpar = Cell([[7.07272470728899, -5.570744673531715e-54, 6.143158443594533e-37], [-1.1428475671105417e-52, 8.165292821932745, 3.562469067037082e-17], [-7.255751775771143e-37, 1.1300459627523061e-17, 2.501138536881354]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.42297689e-10 5.05897879e-64 -5.57880680e-47] [ 6.42297689e-10 -5.05897879e-64 5.57880680e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.08347296e-09 -8.53384155e-64 9.41072403e-47] [-1.08347296e-09 8.53384155e-64 -9.41072403e-47] [ 6.67143755e-62 -4.76653604e-09 -2.07961154e-26] [-6.67143755e-62 4.76653604e-09 2.07961154e-26] [ 2.41599462e-10 -5.09948504e-10 -2.22484440e-27] [-2.41599462e-10 5.09948504e-10 2.22485981e-27] [-2.41599462e-10 -5.09948504e-10 -2.22489064e-27] [ 2.41599462e-10 5.09948504e-10 2.22487522e-27]] stress = [-3.49342639e-11 -5.70748068e-11 -4.46686637e-11 2.27799054e-25 -8.51385640e-48 3.03163158e-64] energy per atom = -3.538059746007855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0